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

User:   lacmarco@node060.cluster
Date:   Mon Mar 27 12:17:25 2023
Arch:   x86_64
Pid:    69280
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: 254.41 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     Au    Au     APd    Pd     Au       
                                                            
            Au     Pd    PAu    PPd    Pd     Pd            
       Pd     Pd    PPd    APd    Pd     Pd                 
                          Pd     Pd     Pd     Au           
               Au    PPd    PPd    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    PPd    PAu    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Au     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

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 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 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 Au     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     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 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    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 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 Au     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 Au     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     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 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 Au     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 Au     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 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au    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 Au    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 Au     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 Pd     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 12:24:11  -234.207284
iter:   2 12:26:30  -220.028614  -1.31  -1.20
iter:   3 12:28:48  -240.267005  -1.33  -1.26
iter:   4 12:31:14  -203.550737  -1.22  -1.22
iter:   5 12:33:34  -195.006064  -0.74  -1.39
iter:   6 12:35:58  -186.523517  -1.85  -1.72
iter:   7 12:38:20  -184.046107  -2.32  -1.78
iter:   8 12:40:46  -181.668077  -2.03  -1.85
iter:   9 12:43:04  -181.350813  -2.27  -1.97
iter:  10 12:45:27  -181.619252c -2.69  -2.09
iter:  11 12:47:44  -181.907785  -2.99  -2.12
iter:  12 12:50:11  -181.045676  -3.11  -2.11
iter:  13 12:52:33  -180.835299  -3.13  -2.23
iter:  14 12:54:49  -180.752002c -3.24  -2.36
iter:  15 12:57:10  -180.673976c -3.58  -2.47
iter:  16 12:59:34  -180.719728c -3.68  -2.57
iter:  17 13:01:59  -180.891362c -3.61  -2.60
iter:  18 13:04:12  -180.586313c -3.66  -2.50
iter:  19 13:06:38  -180.565562c -3.88  -2.85
iter:  20 13:09:10  -180.559960c -4.45  -3.07
iter:  21 13:11:57  -180.556561c -4.90  -3.16
iter:  22 13:14:30  -180.555767c -4.77  -3.22
iter:  23 13:17:04  -180.570094c -4.92  -3.27
iter:  24 13:19:37  -180.554069c -5.14  -3.14
iter:  25 13:21:56  -180.553897c -5.65  -3.46
iter:  26 13:24:30  -180.554016c -5.60  -3.51
iter:  27 13:27:08  -180.553971c -5.91  -3.64
iter:  28 13:29:38  -180.553856c -5.97  -3.70
iter:  29 13:32:11  -180.554759c -6.25  -3.85
iter:  30 13:34:36  -180.553900c -6.25  -3.77
iter:  31 13:37:02  -180.553964c -6.55  -3.95
iter:  32 13:39:33  -180.554021c -6.28  -4.04c
iter:  33 13:42:02  -180.553924c -6.69  -4.23c
iter:  34 13:44:30  -180.553869c -7.13  -4.30c
iter:  35 13:47:13  -180.553919c -7.44c -4.35c

Converged after 35 iterations.

Dipole moment: (-29.685768, 2.353817, 0.041105) |e|*Ang

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

Kinetic:       -300.404731
Potential:      +34.532075
External:        +0.000000
XC:             +91.505042
Entropy (-ST):   -3.504601
Local:           -4.434005
--------------------------
Free energy:   -182.306220
Extrapolated:  -180.553919

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.49833    1.42798
  0   470     -0.48226    1.36015
  0   471     -0.47458    1.32628
  0   472     -0.45727    1.24691

  1   469     -0.42523    1.09166
  1   470     -0.41755    1.05348
  1   471     -0.40170    0.97429
  1   472     -0.39004    0.91619


Fermi level: -0.40684

No gap

Forces in eV/Ang:
  0 Pd    0.15634   -0.00633    0.10591
  1 Pd   -0.04947    0.00444    0.08504
  2 Pd   -0.22207   -0.05582   -0.07016
  3 Pd   -0.05987    0.22935   -0.04400
  4 Pd    0.14805    0.16300   -0.05608
  5 Au   -0.27283    0.29612    0.17803
  6 Pd   -0.17496    0.10747   -0.16795
  7 Pd   -0.07247    0.05554   -0.28067
  8 Pd    0.00879   -0.02951   -0.08218
  9 Au    0.36127    0.22289   -0.02237
 10 Pd   -0.01484    0.08722    0.02280
 11 Pd   -0.03936    0.27045    0.08912
 12 Pd   -0.00915    0.12940   -0.23074
 13 Pd   -0.01996    0.04443   -0.02479
 14 Au    0.13313   -0.18697    0.42476
 15 Pd    0.00017    0.01131    0.14262
 16 Pd    0.06323   -0.11972    0.09144
 17 Pd   -0.00262   -0.01254    0.13199
 18 Pd    0.03783    0.00124    0.12581
 19 Pd   -0.22609   -0.21453   -0.07653
 20 Pd    0.02235   -0.01344    0.09063
 21 Pd    0.01848   -0.10327   -0.31304
 22 Pd    0.00869    0.06700   -0.07500
 23 Pd    0.13398   -0.31084    0.11903
 24 Au    0.33458   -0.24132    0.02591
 25 Pd   -0.00084   -0.19500   -0.03200
 26 Pd   -0.08496   -0.05988    0.23665
 27 Pd   -0.05339   -0.04899    0.03747
 28 Pd   -0.01974   -0.07251   -0.13614
 29 Pd   -0.00529   -0.08689    0.06386
 30 Pd    0.03948   -0.04830   -0.12406
 31 Au   -0.07967    0.06371   -0.81559
 32 Pd    0.03127    0.25928    0.03562
 33 Au    0.20529    0.00695   -0.44277
 34 Pd    0.07632    0.15274    0.10562
 35 Pd    0.03382    0.11073   -0.11745
 36 Pd    0.10084    0.07580   -0.29154
 37 Pd   -0.00857    0.12375   -0.15314
 38 Pd    0.16987    0.34726    0.01793
 39 Au   -0.41680    0.36199   -0.21303
 40 Pd   -0.02833    0.42844   -0.21620
 41 Au    0.40642    0.33735   -0.22108
 42 Pd   -0.18211    0.10863   -0.26772
 43 Au   -0.09194    0.21312    0.43154
 44 Pd   -0.00108   -0.03022    0.13553
 45 Pd   -0.09235    0.11128   -0.03228
 46 Au   -0.01676    0.17187    0.82626
 47 Pd    0.00391    0.01996    0.12338
 48 Pd   -0.13804   -0.19999   -0.07776
 49 Pd   -0.00556    0.00220    0.09677
 50 Pd    0.05830   -0.30051   -0.09405
 51 Pd    0.21259   -0.26092   -0.12546
 52 Pd    0.06358   -0.16009    0.04068
 53 Au   -0.01348   -0.47883    0.04243
 54 Pd   -0.09822   -0.16149    0.05855
 55 Pd   -0.11598   -0.23616    0.07303
 56 Au   -0.23720   -0.15781    0.21974
 57 Pd   -0.00976   -0.09174   -0.13873
 58 Au    0.01492   -0.47602   -0.00105
 59 Pd    0.07712   -0.14853    0.34116
 60 Pd    0.05591    0.07145   -0.04200
 61 Pd   -0.05828   -0.12018    0.33319
 62 Pd   -0.06407   -0.02610    0.03986

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717905   -0.000633   10.010591    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116090    2.457816   10.008504    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.517594   -0.005582    9.992984    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952578    2.480307    9.995600    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.392135    3.292796   12.311225    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.931282    0.848736   12.334636    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.522304    3.287243   12.300038    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113790    0.824678   12.288766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.540680    1.635297   14.625447    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.994692    4.117909   14.631429    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.375846    1.646970   14.635945    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792158    4.122665   14.642578    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.213943    4.927684   16.927423    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794097    2.461815   16.948018    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.971878    2.438675   16.992973    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539817    4.915875   10.014262    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.964888    7.360144   10.009144    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.377067    4.913491   10.013199    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.799876    7.372240   10.012581    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.192250    8.169787   12.309180    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.798329    5.732524   12.325896    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.379178    8.180913   12.285528    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.959434    5.740568   12.309332    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.390728    6.521908   14.645568    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.829551    8.986232   14.636256    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.214774    6.533492   14.630465    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.625126    9.004376   14.657330    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.371990   -0.004899   16.954245    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.631649    7.364865   16.936884    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.539272   -0.008689   16.956884    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.800042    7.367286   16.938091    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.369362    0.006371    9.918441    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.799221    2.483300   10.003562    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.885272    0.000695    9.955723    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.291139    2.472646   10.010562    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.705654    3.287570   12.305088    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.293591    0.826704   12.287678    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.214001    3.288871   12.301519    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.813081    0.853850   12.318626    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.173179    1.674447   14.612362    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.630790    4.138465   14.612045    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.742914    1.671983   14.611557    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.102826    4.106483   14.606893    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.530607    4.936056   16.993652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.120928    2.454350   16.964051    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.693037    4.925872   16.947270    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.281832    2.474559   17.033124    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.215249    4.916740   10.012338    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.619818    7.352117    9.992224    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701716    4.914964   10.009677    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.126866    7.342065    9.990595    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.561060    8.165148   12.304286    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127395    5.717859   12.320900    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.051039    8.143357   12.321076    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.623801    5.717719   12.322688    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040789    6.529376   14.640968    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.447431    8.994583   14.655639    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.538825    6.543818   14.619792    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.960057    8.962762   14.633560    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.709984   -0.014853   16.984614    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964156    7.379261   16.946298    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.858914   -0.012018   16.983817    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.114629    7.369506   16.954484    ( 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 13:51:06  -192.802633  -1.37
iter:   2 13:53:52  -207.516853  -1.45  -1.80
iter:   3 13:56:35  -184.494303  -1.90  -1.64
iter:   4 13:59:19  -181.963986  -2.60  -2.06
iter:   5 14:02:06  -181.464072  -2.93  -2.29
iter:   6 14:04:50  -181.079261  -3.25  -2.36
iter:   7 14:07:33  -180.968449  -3.37  -2.56
iter:   8 14:10:17  -180.911080c -3.73  -2.68
iter:   9 14:13:01  -180.902506c -3.84  -2.85
iter:  10 14:15:45  -180.894112c -4.46  -2.95
iter:  11 14:18:29  -180.898783c -4.78  -3.04
iter:  12 14:21:13  -180.887711c -4.85  -3.02
iter:  13 14:23:56  -180.886483c -4.72  -3.12
iter:  14 14:26:40  -180.883374c -4.87  -3.26
iter:  15 14:29:21  -180.882713c -5.36  -3.30
iter:  16 14:31:56  -180.883108c -5.52  -3.40
iter:  17 14:34:33  -180.883149c -5.54  -3.39
iter:  18 14:37:17  -180.882206c -5.54  -3.47
iter:  19 14:39:57  -180.881435c -5.55  -3.46
iter:  20 14:42:31  -180.880769c -5.98  -3.70
iter:  21 14:45:15  -180.881028c -6.02  -3.74
iter:  22 14:48:00  -180.880700c -6.23  -3.81
iter:  23 14:50:43  -180.881410c -6.04  -3.89
iter:  24 14:53:16  -180.880672c -6.44  -3.85
iter:  25 14:55:47  -180.880861c -6.92  -4.04c
iter:  26 14:58:28  -180.880773c -6.89  -4.07c
iter:  27 15:01:14  -180.880997c -6.94  -4.15c
iter:  28 15:04:37  -180.880849c -6.95  -4.19c
iter:  29 15:08:05  -180.881040c -7.27  -4.25c
iter:  30 15:10:44  -180.880906c -7.40c -4.33c

Converged after 30 iterations.

Dipole moment: (-22.817703, 4.161431, 0.030134) |e|*Ang

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

Kinetic:       -313.427467
Potential:      +45.426024
External:        +0.000000
XC:             +93.320540
Entropy (-ST):   -3.515170
Local:           -4.442418
--------------------------
Free energy:   -182.638490
Extrapolated:  -180.880906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50266    1.41811
  0   470     -0.49075    1.36776
  0   471     -0.48301    1.33386
  0   472     -0.46368    1.24538

  1   469     -0.43301    1.09682
  1   470     -0.42515    1.05776
  1   471     -0.40941    0.97917
  1   472     -0.39763    0.92042


Fermi level: -0.41358

No gap

Forces in eV/Ang:
  0 Pd    0.05705   -0.01176   -0.04855
  1 Pd   -0.02776    0.02573   -0.03186
  2 Pd   -0.00421   -0.02584   -0.02778
  3 Pd   -0.02240    0.07455   -0.00447
  4 Pd    0.02357    0.09190    0.00026
  5 Au    0.11523   -0.11678   -0.13466
  6 Pd   -0.00701    0.10644    0.01419
  7 Pd   -0.05310   -0.04937   -0.06153
  8 Pd    0.08693    0.14498    0.09758
  9 Au   -0.08016   -0.05448    0.17821
 10 Pd   -0.12305    0.06550    0.05166
 11 Pd    0.02678    0.11599    0.07573
 12 Pd   -0.01862    0.05171   -0.11376
 13 Pd    0.03222    0.01816    0.00669
 14 Au   -0.04088   -0.01901    0.18194
 15 Pd   -0.00023    0.00558    0.04076
 16 Pd    0.04551   -0.06929   -0.04873
 17 Pd    0.01686    0.03758    0.06251
 18 Pd    0.01437   -0.06069   -0.00156
 19 Pd    0.02069   -0.04325   -0.03069
 20 Pd   -0.01915   -0.01251    0.04823
 21 Pd    0.02784   -0.03284   -0.00296
 22 Pd    0.05323   -0.02327    0.00600
 23 Pd    0.10388   -0.05182    0.06947
 24 Au   -0.09448   -0.01941   -0.06151
 25 Pd    0.00927   -0.03973   -0.06350
 26 Pd    0.02259   -0.05143   -0.00972
 27 Pd   -0.02396   -0.03321    0.09549
 28 Pd   -0.02627   -0.04176   -0.05124
 29 Pd   -0.01995   -0.02114    0.09945
 30 Pd    0.01789   -0.06203   -0.03426
 31 Au   -0.04605   -0.00653   -0.20973
 32 Pd    0.01491    0.07699   -0.02361
 33 Au   -0.00915   -0.01994   -0.23370
 34 Pd    0.04451    0.09565    0.00728
 35 Pd   -0.05239    0.06426   -0.08253
 36 Pd    0.00942   -0.01243    0.03097
 37 Pd    0.03568    0.11244   -0.04768
 38 Pd   -0.07468   -0.10782   -0.21704
 39 Au    0.26461    0.04179    0.12813
 40 Pd   -0.04863   -0.06508    0.00252
 41 Au   -0.21851   -0.06586    0.11219
 42 Pd    0.13403    0.10340    0.02156
 43 Au   -0.04537   -0.00893    0.13392
 44 Pd    0.02852    0.01962    0.04324
 45 Pd   -0.03207    0.01055   -0.00643
 46 Au   -0.01285   -0.01574    0.23003
 47 Pd   -0.01454    0.04189    0.04772
 48 Pd   -0.03958   -0.06617   -0.02531
 49 Pd   -0.00306    0.01593    0.04600
 50 Pd    0.00319   -0.08399   -0.04573
 51 Pd   -0.01918    0.02314   -0.09289
 52 Pd    0.01974   -0.06185    0.00811
 53 Au   -0.03707    0.11423   -0.13088
 54 Pd   -0.05863   -0.05938   -0.04072
 55 Pd   -0.02410   -0.05869    0.03274
 56 Au   -0.00582   -0.01400   -0.02965
 57 Pd   -0.05456   -0.15557    0.00602
 58 Au    0.08868    0.17464   -0.03215
 59 Pd    0.00473   -0.00601    0.03528
 60 Pd    0.02370    0.00698    0.01644
 61 Pd    0.02463    0.02346    0.06413
 62 Pd   -0.03685   -0.02378    0.05554

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.726625   -0.001995   10.007192    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112294    2.460637   10.006535    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.513407   -0.009278    9.988839    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.949180    2.492122    9.994383    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397142    3.305348   12.310308    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.938989    0.841257   12.323261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.518611    3.300412   12.298726    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.106903    0.820344   12.277476    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.550105    1.650273   14.634478    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.992217    4.115845   14.650071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.362463    1.655428   14.641842    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794355    4.139596   14.652160    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211802    4.935381   16.911399    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.797200    2.464501   16.948315    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.969756    2.433500   17.019540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.539795    4.916661   10.021011    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.970809    7.350734   10.005482    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.378822    4.917291   10.022091    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802047    7.365784   10.014533    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.190653    8.161561   12.304617    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.796661    5.730964   12.332569    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382460    8.175671   12.279944    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.965261    5.739213   12.308710    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.404069    6.511146   14.654986    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.825099    8.980100   14.630128    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.215749    6.525970   14.623150    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.626108    8.997879   14.660275    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.368535   -0.009268   16.965066    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.628513    7.359187   16.929124    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.537053   -0.012407   16.968572    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.802615    7.359853   16.932347    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.363107    0.006745    9.882333    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801339    2.495880   10.001642    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.887751   -0.001315    9.923330    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.297174    2.485425   10.013116    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.700632    3.296291   12.294303    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.296294    0.826653   12.286077    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.217664    3.302954   12.293853    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807970    0.848187   12.295764    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.194405    1.684999   14.622451    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.625123    4.138729   14.608675    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.726433    1.670631   14.619811    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.114066    4.119347   14.604688    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.524217    4.938690   17.015207    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123954    2.455935   16.970947    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.688059    4.928870   16.946040    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.280178    2.475772   17.071579    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.213764    4.921546   10.019507    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.613272    7.341690    9.988214    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.701296    4.916702   10.016215    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128188    7.328044    9.984131    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.562590    8.163226   12.292261    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.130571    5.708564   12.322450    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.046855    8.147490   12.307822    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615891    5.708663   12.319327    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.036265    6.519138   14.645692    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.442819    8.990433   14.656172    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.532837    6.525671   14.618100    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.969772    8.973390   14.630111    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.711787   -0.017995   16.994120    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967627    7.381208   16.947346    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.860563   -0.011537   16.996268    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.109618    7.366528   16.961082    ( 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 15:14:35  -184.345178  -2.12
iter:   2 15:17:11  -197.909804  -1.80  -2.07
iter:   3 15:19:40  -181.937084  -2.29  -1.74
iter:   4 15:22:06  -181.072267  -3.09  -2.39
iter:   5 15:24:42  -181.005009  -3.61  -2.75
iter:   6 15:27:18  -180.973333c -4.09  -2.83
iter:   7 15:29:47  -180.955453c -4.44  -2.97
iter:   8 15:32:14  -180.950459c -4.41  -3.11
iter:   9 15:34:48  -180.946183c -4.73  -3.23
iter:  10 15:37:26  -180.946134c -5.23  -3.38
iter:  11 15:39:59  -180.945528c -5.38  -3.44
iter:  12 15:42:38  -180.945282c -5.40  -3.49
iter:  13 15:45:15  -180.944156c -5.69  -3.62
iter:  14 15:47:54  -180.944237c -6.17  -3.69
iter:  15 15:50:31  -180.943717c -6.20  -3.81
iter:  16 15:53:11  -180.943910c -6.26  -3.82
iter:  17 15:55:49  -180.943349c -6.33  -3.96
iter:  18 15:58:26  -180.943347c -6.68  -3.95
iter:  19 16:01:01  -180.943214c -6.90  -4.12c
iter:  20 16:03:39  -180.943310c -6.75  -4.12c
iter:  21 16:06:13  -180.943215c -6.78  -4.24c
iter:  22 16:08:45  -180.943368c -6.89  -4.35c
iter:  23 16:11:20  -180.943259c -7.52c -4.38c

Converged after 23 iterations.

Dipole moment: (-23.155734, 4.764571, 0.028374) |e|*Ang

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

Kinetic:       -318.365458
Potential:      +49.495633
External:        +0.000000
XC:             +94.180323
Entropy (-ST):   -3.514693
Local:           -4.496411
--------------------------
Free energy:   -182.700605
Extrapolated:  -180.943259

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.50735    1.42056
  0   470     -0.49515    1.36911
  0   471     -0.48535    1.32606
  0   472     -0.46627    1.23833

  1   469     -0.43729    1.09780
  1   470     -0.42872    1.05521
  1   471     -0.41491    0.98617
  1   472     -0.40232    0.92339


Fermi level: -0.41767

No gap

Forces in eV/Ang:
  0 Pd   -0.01997   -0.01369   -0.08039
  1 Pd    0.00755    0.01312   -0.05559
  2 Pd    0.04458   -0.00922   -0.03808
  3 Pd   -0.00946    0.01795    0.00480
  4 Pd   -0.01924   -0.02033    0.07478
  5 Au    0.03266   -0.02897   -0.08172
  6 Pd    0.05654   -0.05051    0.05566
  7 Pd    0.02875    0.02041    0.07865
  8 Pd   -0.04397    0.01926    0.02350
  9 Au   -0.03660   -0.03378    0.14970
 10 Pd    0.05734    0.00201    0.00684
 11 Pd   -0.01223   -0.08003    0.03852
 12 Pd   -0.00394   -0.00453   -0.01019
 13 Pd    0.01449   -0.00590   -0.00071
 14 Au   -0.03032    0.00118    0.14641
 15 Pd    0.00406    0.00280   -0.02707
 16 Pd    0.01891   -0.01311   -0.07169
 17 Pd    0.01364    0.02834   -0.01247
 18 Pd    0.00193   -0.04294   -0.04927
 19 Pd    0.05886    0.01187   -0.00672
 20 Pd   -0.02674    0.02115    0.02278
 21 Pd   -0.01530   -0.02510    0.03509
 22 Pd    0.03177   -0.00147    0.08979
 23 Pd   -0.05154    0.04060    0.04689
 24 Au   -0.00789    0.10106   -0.02374
 25 Pd    0.04150    0.06987   -0.08155
 26 Pd   -0.01235    0.00387   -0.05239
 27 Pd    0.00155   -0.02289    0.05481
 28 Pd   -0.02464   -0.00876   -0.00161
 29 Pd   -0.03630   -0.02721    0.03318
 30 Pd    0.00570   -0.02143    0.00505
 31 Au   -0.01563   -0.01354   -0.13208
 32 Pd    0.00685    0.00104   -0.04465
 33 Au   -0.00494   -0.00178   -0.12695
 34 Pd   -0.00003    0.00622   -0.04182
 35 Pd   -0.00002   -0.03315    0.06096
 36 Pd   -0.07139   -0.01485   -0.02845
 37 Pd   -0.03065   -0.05587    0.04409
 38 Pd   -0.00153   -0.05766   -0.09059
 39 Au   -0.00782   -0.04505    0.02395
 40 Pd    0.04939   -0.12529    0.05510
 41 Au    0.00612    0.02820    0.09895
 42 Pd    0.01704   -0.06878    0.08142
 43 Au   -0.02121   -0.02400    0.10374
 44 Pd   -0.01411    0.01688   -0.00154
 45 Pd   -0.02056   -0.04835    0.01206
 46 Au    0.01577   -0.00186    0.14201
 47 Pd   -0.02415    0.03517   -0.04749
 48 Pd    0.00881   -0.00552   -0.04342
 49 Pd    0.00804    0.03620   -0.03233
 50 Pd   -0.01337   -0.00527   -0.04137
 51 Pd   -0.03828    0.05172   -0.04258
 52 Pd   -0.03840    0.07950   -0.00163
 53 Au    0.00547    0.04439   -0.09234
 54 Pd    0.02981    0.06408   -0.01495
 55 Pd    0.00278    0.02775   -0.06598
 56 Au    0.08616    0.06254   -0.05810
 57 Pd    0.03697    0.04774    0.03642
 58 Au   -0.05835    0.01082   -0.00920
 59 Pd    0.01019    0.01027    0.00138
 60 Pd   -0.01080    0.00516   -0.02833
 61 Pd    0.01146    0.00980   -0.01535
 62 Pd   -0.00638    0.00860    0.03251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728406   -0.004205    9.996663    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.111461    2.463359    9.999457    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516114   -0.012103    9.982323    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946429    2.499991    9.994280    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.397482    3.308656   12.318642    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.944840    0.836037   12.309668    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.523145    3.300126   12.304142    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107263    0.821275   12.281150    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.548678    1.658477   14.640572    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.988374    4.111919   14.675372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.363871    1.659439   14.645128    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793610    4.137984   14.660996    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210431    4.938483   16.902760    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800095    2.465064   16.948244    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.965841    2.430770   17.049524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.540272    4.917360   10.021093    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975720    7.344875    9.995826    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381148    4.922154   10.024735    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803311    7.358059   10.009960    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.196092    8.158764   12.301654    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792889    5.732807   12.338359    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.382030    8.170125   12.280569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.971440    5.738775   12.318877    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.403842    6.510357   14.664883    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.823778    8.988694   14.624935    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.221098    6.530472   14.610324    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.624667    8.995476   14.656198    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367105   -0.013970   16.976129    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.624223    7.355550   16.925235    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.531800   -0.017523   16.977511    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.804499    7.354096   16.930115    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.358385    0.005547    9.848570    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.803142    2.502162    9.995682    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.889025   -0.002307    9.893252    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299920    2.491955   10.009591    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.698753    3.296305   12.296755    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.289274    0.825178   12.280800    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.215437    3.302464   12.295393    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806449    0.840483   12.275814    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.200248    1.685389   14.628472    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.628627    4.125669   14.612993    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.722253    1.674884   14.634025    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.119855    4.116759   14.612403    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.518722    4.937782   17.038103    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.123480    2.458463   16.974110    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.683209    4.924767   16.946851    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.281326    2.476763   17.107518    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.210296    4.927769   10.017236    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.611108    7.335991    9.981082    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702065    4.921737   10.015389    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.127368    7.320504    9.976188    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559528    8.167533   12.281804    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127528    5.713651   12.323051    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.045769    8.152435   12.291631    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.615857    5.711999   12.316435    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.034286    6.517339   14.640013    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.450260    8.995573   14.650371    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534806    6.523690   14.621186    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.966769    8.976947   14.627620    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.714056   -0.018659   16.999551    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.967969    7.382910   16.944203    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.862349   -0.010680   17.000850    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.106569    7.366248   16.967792    ( 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 16:15:20  -181.614495  -2.55
iter:   2 16:18:00  -181.171832  -2.80  -2.40
iter:   3 16:20:39  -181.077952  -3.68  -2.75
iter:   4 16:23:20  -181.022349c -4.18  -2.77
iter:   5 16:25:57  -180.993058c -4.62  -2.90
iter:   6 16:28:33  -180.986001c -4.52  -3.17
iter:   7 16:31:10  -180.984911c -5.05  -3.33
iter:   8 16:33:48  -180.982945c -5.11  -3.42
iter:   9 16:36:20  -180.983457c -5.66  -3.53
iter:  10 16:38:55  -180.984517c -5.53  -3.59
iter:  11 16:41:34  -180.983537c -5.61  -3.47
iter:  12 16:44:14  -180.982270c -5.87  -3.65
iter:  13 16:46:51  -180.982297c -6.28  -3.86
iter:  14 16:49:20  -180.982047c -6.49  -3.92
iter:  15 16:51:58  -180.982318c -6.36  -4.00c
iter:  16 16:54:40  -180.981844c -6.56  -4.05c
iter:  17 16:57:21  -180.981957c -6.78  -4.04c
iter:  18 16:59:57  -180.981756c -6.94  -4.20c
iter:  19 17:02:37  -180.981761c -7.18  -4.31c
iter:  20 17:05:16  -180.981713c -7.22  -4.39c
iter:  21 17:07:55  -180.981762c -7.30  -4.47c
iter:  22 17:10:44  -180.981676c -7.64c -4.53c

Converged after 22 iterations.

Dipole moment: (-23.753654, 5.791739, 0.025876) |e|*Ang

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

Kinetic:       -324.553313
Potential:      +54.636937
External:        +0.000000
XC:             +95.212447
Entropy (-ST):   -3.506229
Local:           -4.524632
--------------------------
Free energy:   -182.734791
Extrapolated:  -180.981676

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51157    1.42151
  0   470     -0.49795    1.36395
  0   471     -0.48766    1.31850
  0   472     -0.46839    1.22950

  1   469     -0.44002    1.09156
  1   470     -0.43271    1.05516
  1   471     -0.41906    0.98700
  1   472     -0.40609    0.92228


Fermi level: -0.42166

No gap

Forces in eV/Ang:
  0 Pd   -0.02016   -0.01022   -0.02383
  1 Pd    0.01380   -0.00305   -0.00541
  2 Pd    0.01527   -0.00388   -0.02414
  3 Pd    0.01758   -0.00692    0.00454
  4 Pd   -0.02572   -0.05755    0.07103
  5 Au    0.00521    0.02084   -0.00139
  6 Pd    0.04066   -0.04151    0.05191
  7 Pd    0.01545    0.03007    0.03798
  8 Pd    0.01131   -0.06016    0.01301
  9 Au    0.00304   -0.00235    0.10809
 10 Pd    0.03231   -0.05974    0.01018
 11 Pd   -0.01293   -0.06855   -0.00335
 12 Pd    0.00670   -0.02541    0.01695
 13 Pd   -0.01006   -0.02117    0.02610
 14 Au   -0.00526   -0.03329    0.07238
 15 Pd    0.01112    0.00542    0.00104
 16 Pd   -0.00850    0.01753   -0.03137
 17 Pd   -0.00113   -0.00374   -0.00798
 18 Pd   -0.00419    0.01026   -0.03322
 19 Pd    0.00979    0.05092   -0.03217
 20 Pd    0.00591   -0.00111    0.01153
 21 Pd   -0.01725    0.02384    0.00509
 22 Pd   -0.03171   -0.00423    0.07963
 23 Pd   -0.04525    0.05089    0.02517
 24 Au   -0.00425    0.05960    0.01923
 25 Pd    0.00526    0.03510   -0.02922
 26 Pd    0.03459    0.06961   -0.03392
 27 Pd    0.00458   -0.00792   -0.01510
 28 Pd   -0.00131    0.00435   -0.00142
 29 Pd   -0.01325   -0.00799   -0.01162
 30 Pd   -0.00349    0.01098   -0.01168
 31 Au    0.01801   -0.00086   -0.08474
 32 Pd   -0.00944   -0.02649   -0.02712
 33 Au   -0.00875   -0.00159   -0.05941
 34 Pd   -0.01818   -0.01873   -0.02843
 35 Pd    0.03155   -0.04476    0.06357
 36 Pd   -0.03508   -0.01612   -0.04698
 37 Pd   -0.03863   -0.05740    0.04077
 38 Pd    0.01343   -0.00692   -0.04729
 39 Au   -0.05777   -0.05361   -0.01290
 40 Pd    0.03361   -0.03993    0.04645
 41 Au    0.01623   -0.00903    0.04253
 42 Pd   -0.01353   -0.02983    0.05845
 43 Au   -0.01752    0.00487    0.06894
 44 Pd   -0.01451   -0.00412    0.03662
 45 Pd   -0.00300   -0.02586    0.01156
 46 Au   -0.00312   -0.01703    0.07822
 47 Pd   -0.00775   -0.00472   -0.03230
 48 Pd    0.02016    0.03008   -0.06597
 49 Pd    0.00002    0.00538   -0.03001
 50 Pd    0.00337    0.04563   -0.05453
 51 Pd   -0.00926    0.02728   -0.05528
 52 Pd    0.00037    0.04749    0.01268
 53 Au    0.03260    0.03620   -0.03809
 54 Pd    0.03231    0.01557   -0.00434
 55 Pd    0.04377    0.05349   -0.05046
 56 Au   -0.01010    0.02661   -0.02667
 57 Pd    0.00949    0.06487    0.04710
 58 Au   -0.02063   -0.00825   -0.01183
 59 Pd   -0.00244    0.00596   -0.00813
 60 Pd   -0.02671   -0.00445   -0.00770
 61 Pd    0.00345    0.00653   -0.01935
 62 Pd   -0.00364    0.01684   -0.02017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.728570   -0.007288    9.987137    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112206    2.464900    9.994939    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.518499   -0.015126    9.974217    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.947152    2.505901    9.994616    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.394893    3.304416   12.333770    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.950769    0.834824   12.300001    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530709    3.297321   12.314748    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107769    0.825279   12.285438    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553095    1.656685   14.648288    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.986361    4.109144   14.710196    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.365490    1.653796   14.650138    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791860    4.131262   14.667218    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210290    4.937982   16.896834    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800628    2.462603   16.952715    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.962593    2.422388   17.082737    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.542336    4.918818   10.023480    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.978251    7.342340    9.985310    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.382499    4.924794   10.027372    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.803831    7.354461   10.003074    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199540    8.163542   12.293532    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791766    5.732874   12.344867    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380023    8.170150   12.279947    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.970574    5.737412   12.336315    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.400481    6.515157   14.676282    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.820940    9.000345   14.623996    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224518    6.535832   14.597694    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630248    9.004082   14.649691    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366164   -0.018673   16.981718    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.621200    7.352929   16.920874    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526664   -0.022182   16.983084    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805526    7.351130   16.925372    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.357429    0.005009    9.808693    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.802986    2.504361    9.988005    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.888828   -0.003651    9.860268    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.299959    2.495665   10.004151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.701623    3.291610   12.304961    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281319    0.821811   12.270272    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.209220    3.297195   12.300421    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.806343    0.834151   12.252054    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.200066    1.679881   14.632185    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.633880    4.113487   14.621563    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.717694    1.674568   14.649861    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.123735    4.114868   14.624800    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.511422    4.939025   17.066151    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121837    2.459348   16.983816    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.679088    4.919666   16.948740    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.280737    2.474649   17.147966    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207065    4.931127   10.013179    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.611495    7.335328    9.965724    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702250    4.925300   10.012116    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128013    7.320546    9.961617    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.557136    8.173362   12.264245    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.127356    5.720744   12.325933    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.049436    8.162096   12.274134    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.618709    5.713069   12.313380    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.039387    6.522306   14.630698    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.450195    9.000865   14.643583    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.535250    6.527844   14.629884    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.965248    8.980686   14.623461    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.715153   -0.018917   17.003452    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.964737    7.383482   16.941964    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.864231   -0.009027   17.003482    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.103064    7.367995   16.969333    ( 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 17:14:36  -181.719931  -2.45
iter:   2 17:17:12  -181.446705  -2.67  -2.36
iter:   3 17:19:52  -181.509201c -3.34  -2.60
iter:   4 17:22:33  -181.033364  -3.84  -2.41
iter:   5 17:25:11  -181.020563  -4.51  -3.00
iter:   6 17:27:45  -181.013130c -4.49  -3.11
iter:   7 17:30:30  -181.010169c -4.77  -3.24
iter:   8 17:33:11  -181.008911c -5.17  -3.39
iter:   9 17:36:01  -181.008837c -5.54  -3.45
iter:  10 17:38:45  -181.008199c -5.27  -3.57
iter:  11 17:41:36  -181.008507c -5.79  -3.79
iter:  12 17:44:21  -181.008239c -6.06  -3.83
iter:  13 17:47:13  -181.008056c -6.22  -3.74
iter:  14 17:49:57  -181.007363c -6.17  -3.95
iter:  15 17:52:46  -181.007384c -6.36  -4.15c
iter:  16 17:55:25  -181.007233c -6.85  -4.24c
iter:  17 17:58:16  -181.007264c -7.12  -4.38c
iter:  18 18:00:58  -181.007125c -6.95  -4.39c
iter:  19 18:03:51  -181.007265c -7.34  -4.33c
iter:  20 18:06:44  -181.007222c -7.50c -4.54c

Converged after 20 iterations.

Dipole moment: (-23.887515, 7.127325, 0.027005) |e|*Ang

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

Kinetic:       -330.610151
Potential:      +59.583129
External:        +0.000000
XC:             +96.302748
Entropy (-ST):   -3.494353
Local:           -4.535771
--------------------------
Free energy:   -182.754398
Extrapolated:  -181.007222

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51440    1.41731
  0   470     -0.50036    1.35769
  0   471     -0.48979    1.31077
  0   472     -0.47063    1.22183

  1   469     -0.44259    1.08519
  1   470     -0.43634    1.05409
  1   471     -0.42235    0.98416
  1   472     -0.40961    0.92066


Fermi level: -0.42551

No gap

Forces in eV/Ang:
  0 Pd   -0.01106    0.00595    0.02035
  1 Pd    0.01501   -0.00992    0.04746
  2 Pd   -0.00402    0.01885   -0.00209
  3 Pd    0.02701   -0.03068    0.01419
  4 Pd   -0.02348   -0.03031    0.02875
  5 Au   -0.01888    0.03458    0.00538
  6 Pd    0.00622   -0.00352    0.03851
  7 Pd    0.00447    0.02205   -0.00952
  8 Pd    0.01125   -0.04701    0.01497
  9 Au    0.03016    0.01657    0.06029
 10 Pd    0.00508   -0.02719    0.01321
 11 Pd   -0.01103   -0.01533   -0.02413
 12 Pd    0.00979   -0.03164    0.01966
 13 Pd   -0.02112   -0.02494    0.02993
 14 Au    0.00125   -0.03161   -0.00058
 15 Pd    0.00608    0.00706    0.04467
 16 Pd   -0.01522    0.02043    0.01828
 17 Pd   -0.01399   -0.02073    0.04292
 18 Pd   -0.01050    0.03416    0.00130
 19 Pd   -0.01820    0.04315   -0.02308
 20 Pd    0.00196   -0.00585   -0.02038
 21 Pd    0.00202    0.02176   -0.02269
 22 Pd   -0.03383   -0.00236    0.02861
 23 Pd   -0.01032    0.00854   -0.02824
 24 Au    0.03978   -0.02065    0.00833
 25 Pd   -0.00641    0.00865    0.02366
 26 Pd   -0.00709    0.02485   -0.01458
 27 Pd    0.00402   -0.00068   -0.04080
 28 Pd    0.01617    0.01311   -0.03096
 29 Pd    0.01558    0.00100   -0.03445
 30 Pd   -0.00381    0.02723   -0.01770
 31 Au    0.01447    0.01317   -0.02103
 32 Pd   -0.01769   -0.02680   -0.00072
 33 Au    0.00402    0.00998   -0.01616
 34 Pd   -0.01993   -0.02742    0.00891
 35 Pd    0.02788   -0.01881    0.02502
 36 Pd    0.01049    0.00563   -0.03430
 37 Pd   -0.00218   -0.02120    0.00612
 38 Pd    0.01727    0.03141    0.00674
 39 Au   -0.05805   -0.03186   -0.02963
 40 Pd   -0.00317    0.04832    0.01071
 41 Au    0.03039   -0.00194   -0.00680
 42 Pd   -0.01116   -0.00829    0.02188
 43 Au   -0.00827    0.00492    0.02627
 44 Pd   -0.00254   -0.01750    0.04054
 45 Pd    0.00826    0.01022    0.00117
 46 Au   -0.01811   -0.01990   -0.00713
 47 Pd    0.01112   -0.03024    0.01128
 48 Pd    0.02403    0.03886   -0.03617
 49 Pd    0.00234   -0.02087    0.00806
 50 Pd    0.00611    0.04595   -0.04545
 51 Pd    0.01977   -0.00819   -0.01590
 52 Pd    0.02438   -0.00612   -0.00562
 53 Au    0.00511   -0.00940   -0.03062
 54 Pd    0.02557   -0.01082   -0.00849
 55 Pd    0.00833    0.02683   -0.01299
 56 Au    0.00244   -0.00886   -0.02245
 57 Pd   -0.00436    0.04281    0.02387
 58 Au   -0.03167   -0.02705   -0.02041
 59 Pd   -0.02083   -0.00381   -0.00348
 60 Pd   -0.02685   -0.00036    0.01797
 61 Pd   -0.00942   -0.00700   -0.03102
 62 Pd   -0.00753    0.01515   -0.04528

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.727527   -0.007369    9.986335    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113947    2.464427    9.998695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519076   -0.013724    9.971875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.950090    2.504156    9.996400    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391634    3.300810   12.340635    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.951118    0.837066   12.296453    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533419    3.296759   12.321964    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108310    0.828315   12.285607    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555223    1.652666   14.652603    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.988217    4.109583   14.726786    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366017    1.650474   14.653090    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790363    4.128327   14.666668    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211178    4.934590   16.896977    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798762    2.459358   16.956989    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.961332    2.417240   17.091793    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.543421    4.919977   10.029133    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.977592    7.343472    9.984270    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.381426    4.923568   10.033333    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802831    7.356666   10.001396    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.199078    8.169130   12.289184    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.791179    5.732415   12.344243    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.380013    8.171979   12.277712    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.967511    5.736667   12.343808    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398980    6.517004   14.676045    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.824178    9.001046   14.623802    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.225046    6.538407   14.596674    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.630206    9.007790   14.646023    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.366286   -0.020163   16.979572    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.622010    7.353539   16.915979    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.526971   -0.023412   16.981363    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805501    7.352949   16.922308    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.358270    0.006209    9.796062    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.801120    2.502293    9.985819    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.889103   -0.002884    9.849027    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.298047    2.494020   10.003810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.704814    3.288805   12.309291    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.280324    0.821625   12.264515    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.207932    3.294138   12.302117    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.807584    0.834892   12.245664    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.195741    1.674957   14.630922    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.634577    4.114718   14.625027    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.718497    1.674086   14.654165    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.124653    4.113514   14.630796    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.508558    4.939282   17.076453    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.121360    2.457874   16.990469    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.678803    4.919452   16.949286    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.278620    2.471770   17.157689    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.207372    4.929025   10.013645    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.614162    7.339095    9.958213    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.702662    4.924093   10.012550    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.128639    7.325076    9.952923    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.558307    8.174335   12.258155    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.129798    5.721726   12.325722    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.050266    8.164296   12.265027    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.622069    5.712402   12.311244    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.040894    6.526076   14.627039    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.451905    9.001478   14.638623    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.534852    6.532737   14.634658    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.961167    8.979997   14.619931    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.713038   -0.019298   17.003983    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.961129    7.383684   16.943487    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.863824   -0.009217   17.000550    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.101169    7.369952   16.965273    ( 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 18:10:56  -181.161919  -3.13
iter:   2 18:13:46  -181.552391  -3.23  -2.71
iter:   3 18:16:37  -181.215791c -3.51  -2.47
iter:   4 18:19:29  -181.020399  -4.29  -2.64
iter:   5 18:22:18  -181.019159c -5.01  -3.39
iter:   6 18:25:08  -181.017210c -5.25  -3.45
iter:   7 18:28:00  -181.016318c -5.33  -3.55
iter:   8 18:30:52  -181.016155c -5.72  -3.73
iter:   9 18:33:44  -181.015822c -6.22  -3.81
iter:  10 18:36:36  -181.017086c -6.08  -3.88
iter:  11 18:39:27  -181.015957c -6.16  -3.77
iter:  12 18:42:17  -181.015819c -6.63  -4.04c
iter:  13 18:45:07  -181.015931c -6.76  -4.18c
iter:  14 18:47:57  -181.015891c -7.04  -4.18c
iter:  15 18:50:48  -181.015827c -7.12  -4.28c
iter:  16 18:53:40  -181.015961c -7.12  -4.36c
iter:  17 18:56:31  -181.015756c -7.20  -4.30c
iter:  18 18:59:23  -181.015769c -7.22  -4.56c
iter:  19 19:02:15  -181.015784c -7.79c -4.71c

Converged after 19 iterations.

Dipole moment: (-23.768860, 7.311367, 0.027680) |e|*Ang

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

Kinetic:       -332.012263
Potential:      +60.740858
External:        +0.000000
XC:             +96.545137
Entropy (-ST):   -3.490775
Local:           -4.544129
--------------------------
Free energy:   -182.761172
Extrapolated:  -181.015784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51467    1.41490
  0   470     -0.50087    1.35621
  0   471     -0.49037    1.30952
  0   472     -0.47132    1.22106

  1   469     -0.44335    1.08471
  1   470     -0.43699    1.05310
  1   471     -0.42306    0.98348
  1   472     -0.41031    0.91992


Fermi level: -0.42636

No gap

Forces in eV/Ang:
  0 Pd   -0.00496    0.01384    0.01613
  1 Pd    0.01157    0.00166    0.04359
  2 Pd   -0.00617    0.02215   -0.00638
  3 Pd    0.01282   -0.01593    0.00554
  4 Pd   -0.01039   -0.00211    0.01739
  5 Au   -0.00871    0.01343    0.01906
  6 Pd   -0.00080    0.01002    0.03909
  7 Pd   -0.00111    0.00685   -0.00279
  8 Pd    0.00740   -0.00852    0.00611
  9 Au    0.01550    0.01702    0.03179
 10 Pd   -0.01344   -0.00748    0.00547
 11 Pd    0.01170    0.00604   -0.01827
 12 Pd    0.00574   -0.02111    0.01357
 13 Pd   -0.01170   -0.01701    0.01677
 14 Au    0.00081   -0.01788   -0.00943
 15 Pd    0.00320   -0.00174    0.03887
 16 Pd   -0.00998    0.00950    0.02271
 17 Pd   -0.01112   -0.01535    0.04442
 18 Pd    0.00025    0.01539    0.00569
 19 Pd   -0.00962    0.00350   -0.01688
 20 Pd    0.01477    0.00039   -0.01451
 21 Pd    0.00953    0.01221   -0.00810
 22 Pd   -0.01297   -0.00330    0.01947
 23 Pd    0.00613    0.00508   -0.03614
 24 Au   -0.00982   -0.02727   -0.01004
 25 Pd   -0.01026   -0.02000    0.00800
 26 Pd    0.01401   -0.00251   -0.02869
 27 Pd    0.00549   -0.00458   -0.03792
 28 Pd    0.00971    0.00660   -0.02190
 29 Pd    0.01502   -0.00200   -0.01756
 30 Pd   -0.00184    0.01651   -0.00885
 31 Au    0.01223    0.01624   -0.00093
 32 Pd   -0.01184   -0.01481    0.00696
 33 Au    0.00253    0.01128    0.00301
 34 Pd   -0.00772   -0.01532    0.01396
 35 Pd    0.00722    0.00442    0.01567
 36 Pd    0.01681    0.00911   -0.00707
 37 Pd    0.01284    0.00603    0.00140
 38 Pd    0.00840    0.01867    0.00743
 39 Au   -0.00934    0.02050   -0.02133
 40 Pd   -0.01714    0.03096   -0.01042
 41 Au    0.00347   -0.00477   -0.01663
 42 Pd   -0.00140    0.00935    0.01036
 43 Au   -0.00641    0.00322    0.01093
 44 Pd   -0.00689   -0.01359    0.03213
 45 Pd    0.00318    0.00858    0.00094
 46 Au   -0.01415   -0.00705   -0.03995
 47 Pd    0.01227   -0.01503    0.02058
 48 Pd    0.00335    0.01532   -0.01917
 49 Pd    0.00525   -0.02139    0.01495
 50 Pd    0.00799    0.02395   -0.03031
 51 Pd    0.00827   -0.00891   -0.01479
 52 Pd    0.01096   -0.00883    0.00348
 53 Au   -0.00016   -0.01416   -0.00916
 54 Pd    0.00284   -0.00355   -0.00323
 55 Pd   -0.00192    0.00712   -0.01981
 56 Au   -0.03588   -0.02104   -0.03384
 57 Pd   -0.00956   -0.01079    0.00731
 58 Au    0.02906   -0.01367   -0.01645
 59 Pd   -0.01948   -0.01070   -0.01321
 60 Pd   -0.01410    0.00295    0.01616
 61 Pd   -0.01396   -0.00889   -0.02088
 62 Pd   -0.00782    0.00706   -0.03322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.725816   -0.005376    9.987306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.116826    2.464645   10.006741    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519143   -0.009558    9.969153    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953523    2.500848    9.998272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387965    3.298251   12.348014    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.950496    0.839794   12.296508    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.535576    3.297266   12.332787    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.108871    0.831219   12.286569    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.556827    1.649538   14.656110    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.990926    4.111944   14.742381    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364985    1.647552   14.655523    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.791344    4.126480   14.663947    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.212499    4.929343   16.899237    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796160    2.454879   16.961834    ( 0.0000,  0.0000,  0.0000)
  14 Au     7.960327    2.411897   17.096692    ( 0.0000,  0.0000,  0.0000)
  15 Pd     6.544544    4.920307   10.037737    ( 0.0000,  0.0000,  0.0000)
  16 Pd     7.975884    7.345459    9.986313    ( 0.0000,  0.0000,  0.0000)
  17 Pd     9.379295    4.920894   10.043194    ( 0.0000,  0.0000,  0.0000)
  18 Pd    10.802382    7.359630   10.000676    ( 0.0000,  0.0000,  0.0000)
  19 Pd    12.198277    8.172786   12.284227    ( 0.0000,  0.0000,  0.0000)
  20 Pd    10.792881    5.732567   12.341879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     9.381299    8.174568   12.275979    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.964328    5.735707   12.352067    ( 0.0000,  0.0000,  0.0000)
  23 Pd     9.398363    6.519539   14.670722    ( 0.0000,  0.0000,  0.0000)
  24 Au    10.823903    8.998632   14.621745    ( 0.0000,  0.0000,  0.0000)
  25 Pd    12.224256    6.537598   14.596274    ( 0.0000,  0.0000,  0.0000)
  26 Pd    13.632342    9.009365   14.638661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     9.367290   -0.021951   16.973140    ( 0.0000,  0.0000,  0.0000)
  28 Pd    13.623632    7.354825   16.910074    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.529016   -0.024696   16.978107    ( 0.0000,  0.0000,  0.0000)
  30 Pd    10.805249    7.356244   16.919496    ( 0.0000,  0.0000,  0.0000)
  31 Au     9.360495    0.009197    9.788129    ( 0.0000,  0.0000,  0.0000)
  32 Pd    10.798360    2.498728    9.985175    ( 0.0000,  0.0000,  0.0000)
  33 Au     0.889461   -0.000713    9.842319    ( 0.0000,  0.0000,  0.0000)
  34 Pd     2.295796    2.490718   10.005210    ( 0.0000,  0.0000,  0.0000)
  35 Pd     3.707569    3.287551   12.314972    ( 0.0000,  0.0000,  0.0000)
  36 Pd     2.281429    0.822736   12.260227    ( 0.0000,  0.0000,  0.0000)
  37 Pd    12.208895    3.292668   12.303941    ( 0.0000,  0.0000,  0.0000)
  38 Pd    10.809461    0.837256   12.242360    ( 0.0000,  0.0000,  0.0000)
  39 Au    12.192131    1.674944   14.627290    ( 0.0000,  0.0000,  0.0000)
  40 Pd    13.632915    4.118253   14.626008    ( 0.0000,  0.0000,  0.0000)
  41 Au     3.719360    1.673308   14.655185    ( 0.0000,  0.0000,  0.0000)
  42 Pd     5.125202    4.113264   14.636805    ( 0.0000,  0.0000,  0.0000)
  43 Au     6.505836    4.939473   17.084635    ( 0.0000,  0.0000,  0.0000)
  44 Pd     5.119791    2.455205   16.998881    ( 0.0000,  0.0000,  0.0000)
  45 Pd     3.678926    4.919948   16.949909    ( 0.0000,  0.0000,  0.0000)
  46 Au     2.275524    2.469078   17.157710    ( 0.0000,  0.0000,  0.0000)
  47 Pd    12.209148    4.926052   10.016414    ( 0.0000,  0.0000,  0.0000)
  48 Pd    13.616241    7.343486    9.950762    ( 0.0000,  0.0000,  0.0000)
  49 Pd     3.703835    4.920568   10.014630    ( 0.0000,  0.0000,  0.0000)
  50 Pd     5.130016    7.331311    9.943137    ( 0.0000,  0.0000,  0.0000)
  51 Pd     6.559546    8.174287   12.252166    ( 0.0000,  0.0000,  0.0000)
  52 Pd     5.132183    5.722070   12.326144    ( 0.0000,  0.0000,  0.0000)
  53 Au    15.050767    8.164012   12.257663    ( 0.0000,  0.0000,  0.0000)
  54 Pd    13.624705    5.712534   12.309420    ( 0.0000,  0.0000,  0.0000)
  55 Pd    15.041467    6.529666   14.620987    ( 0.0000,  0.0000,  0.0000)
  56 Au    16.448320    8.999395   14.629723    ( 0.0000,  0.0000,  0.0000)
  57 Pd     6.533665    6.534219   14.638839    ( 0.0000,  0.0000,  0.0000)
  58 Au     7.962967    8.977834   14.615389    ( 0.0000,  0.0000,  0.0000)
  59 Pd     3.708951   -0.020982   17.001941    ( 0.0000,  0.0000,  0.0000)
  60 Pd     7.956857    7.384294   16.946454    ( 0.0000,  0.0000,  0.0000)
  61 Pd     0.861565   -0.010539   16.995307    ( 0.0000,  0.0000,  0.0000)
  62 Pd     5.098909    7.372215   16.958329    ( 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 19:06:24  -181.109998  -3.09
iter:   2 19:09:01  -181.590722  -3.33  -2.82
iter:   3 19:11:47  -181.099285  -3.62  -2.44
iter:   4 19:14:30  -181.025246  -4.52  -2.85
iter:   5 19:17:17  -181.024154c -5.05  -3.41
iter:   6 19:20:05  -181.023246c -5.32  -3.50
iter:   7 19:22:54  -181.022723c -5.40  -3.60
iter:   8 19:25:41  -181.022794c -5.63  -3.74
iter:   9 19:28:26  -181.022804c -5.97  -3.86
iter:  10 19:31:10  -181.022774c -6.13  -3.73
iter:  11 19:33:53  -181.022509c -6.14  -3.92
iter:  12 19:36:36  -181.022315c -6.49  -4.09c
iter:  13 19:39:23  -181.022332c -6.68  -4.18c
iter:  14 19:42:09  -181.022394c -7.02  -4.25c
iter:  15 19:44:55  -181.022227c -7.08  -4.29c
iter:  16 19:47:40  -181.022382c -7.20  -4.23c
iter:  17 19:50:27  -181.022299c -7.19  -4.34c
iter:  18 19:53:13  -181.022251c -7.27  -4.52c
iter:  19 19:55:57  -181.022257c -7.62c -4.64c

Converged after 19 iterations.

Dipole moment: (-23.343770, 7.085457, 0.027406) |e|*Ang

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

Kinetic:       -331.729796
Potential:      +60.484222
External:        +0.000000
XC:             +96.513628
Entropy (-ST):   -3.487604
Local:           -4.546508
--------------------------
Free energy:   -182.766058
Extrapolated:  -181.022257

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   469     -0.51360    1.41184
  0   470     -0.50020    1.35471
  0   471     -0.48989    1.30887
  0   472     -0.47118    1.22201

  1   469     -0.44333    1.08628
  1   470     -0.43666    1.05308
  1   471     -0.42309    0.98531
  1   472     -0.40962    0.91812


Fermi level: -0.42603

No gap

Forces in eV/Ang:
  0 Pd    0.00812    0.01039    0.00579
  1 Pd    0.00711    0.01164    0.03217
  2 Pd   -0.00292    0.01433   -0.00090
  3 Pd   -0.00584    0.00608    0.01003
  4 Pd    0.00666    0.01851    0.01241
  5 Au    0.00388   -0.01432    0.00686
  6 Pd   -0.00013    0.01448    0.03041
  7 Pd    0.00327   -0.01052    0.00483
  8 Pd   -0.00808    0.01357    0.01464
  9 Au    0.01073    0.00641    0.01688
 10 Pd   -0.01286    0.01956    0.00005
 11 Pd    0.00440    0.02192    0.00530
 12 Pd   -0.00687    0.00149    0.00067
 13 Pd   -0.00331   -0.00667   -0.00374
 14 Au   -0.00461   -0.00133   -0.00647
 15 Pd    0.00262   -0.00415    0.03020
 16 Pd    0.00363   -0.00582    0.01830
 17 Pd   -0.00379   -0.00191    0.03485
 18 Pd    0.00432   -0.00236    0.00357
 19 Pd    0.00575   -0.01452   -0.01191
 20 Pd    0.00918    0.00269   -0.00544
 21 Pd    0.00800   -0.00367   -0.01639
 22 Pd    0.01104    0.00234    0.01124
 23 Pd    0.01511   -0.01288   -0.01318
 24 Au    0.00962   -0.00832   -0.00890
 25 Pd   -0.00849   -0.01629    0.00217
 26 Pd   -0.02084   -0.02417   -0.02453
 27 Pd    0.00151   -0.00707   -0.02338
 28 Pd   -0.00401   -0.00508   -0.01947
 29 Pd   -0.00061   -0.00885   -0.01617
 30 Pd   -0.00073   -0.00373   -0.00714
 31 Au   -0.00196    0.00290    0.01661
 32 Pd   -0.00140    0.01113    0.01408
 33 Au    0.00276    0.00403    0.00686
 34 Pd    0.00689    0.00559    0.01158
 35 Pd   -0.00637    0.02374    0.00519
 36 Pd    0.01049    0.00125    0.02164
 37 Pd    0.00981    0.02316   -0.01638
 38 Pd   -0.00543   -0.00017    0.00808
 39 Au    0.01871    0.00315    0.00206
 40 Pd   -0.00027    0.01136   -0.01021
 41 Au   -0.00713    0.00360   -0.00183
 42 Pd    0.00027    0.01242    0.01816
 43 Au   -0.00603   -0.00112    0.00446
 44 Pd   -0.00970   -0.01182    0.00890
 45 Pd   -0.00386    0.00475   -0.00534
 46 Au   -0.00176   -0.00221   -0.04975
 47 Pd    0.00550    0.00198    0.01603
 48 Pd   -0.00673   -0.00471   -0.00160
 49 Pd    0.00802   -0.00306    0.01833
 50 Pd    0.00132   -0.00668   -0.00769
 51 Pd   -0.00186   -0.00346    0.00043
 52 Pd   -0.00264   -0.00232    0.00245
 53 Au   -0.00476   -0.00416   -0.03179
 54 Pd   -0.00913    0.00571   -0.00889
 55 Pd   -0.01422   -0.02746   -0.00735
 56 Au    0.01654    0.00021   -0.02896
 57 Pd   -0.00293   -0.02488   -0.00239
 58 Au   -0.00841    0.00807   -0.00411
 59 Pd   -0.00734   -0.00794   -0.01538
 60 Pd   -0.00066    0.00133    0.00005
 61 Pd   -0.01347   -0.00943   -0.03271
 62 Pd   -0.00524   -0.00615   -0.01664

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    74.928    74.928   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    332.967   332.967   1.2% |
Hamiltonian:                                37.316     0.185   0.0% |
 Atomic:                                     3.963     2.415   0.0% |
  XC Correction:                             1.548     1.548   0.0% |
 Calculate atomic Hamiltonians:             25.912    25.912   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.079     0.079   0.0% |
 XC 3D grid:                                 7.171     7.171   0.0% |
LCAO initialization:                       241.387     0.389   0.0% |
 LCAO eigensolver:                           8.537     0.003   0.0% |
  Calculate projections:                     0.126     0.126   0.0% |
  DenseAtomicCorrection:                     0.096     0.096   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           1.426     1.426   0.0% |
  Potential matrix:                          6.789     6.789   0.0% |
  Sum over cells:                            0.081     0.081   0.0% |
 LCAO to grid:                             230.328   230.328   0.8% |
 Set positions (LCAO WFS):                   2.133     0.565   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.153     1.153   0.0% |
  ST tci:                                    0.338     0.338   0.0% |
  mktci:                                     0.074     0.074   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.105     0.105   0.0% |
SCF-cycle:                               26763.376   612.981   2.2% ||
 Davidson:                               23445.892  4393.277  15.9% |-----|
  Apply H:                                1955.288  1917.479   7.0% |--|
   HMM T:                                   37.809    37.809   0.1% |
  Subspace diag:                          3749.621     0.055   0.0% |
   calc_h_matrix:                         2616.645   686.980   2.5% ||
    Apply H:                              1929.665  1891.629   6.9% |--|
     HMM T:                                 38.036    38.036   0.1% |
   diagonalize:                            151.446   151.446   0.5% |
   rotate_psi:                             981.475   981.475   3.6% ||
  calc. matrices:                         8069.826  4208.100  15.3% |-----|
   Apply H:                               3861.726  3787.454  13.7% |----|
    HMM T:                                  74.272    74.272   0.3% |
  diagonalize:                            3380.967  3380.967  12.3% |----|
  rotate_psi:                             1896.913  1896.913   6.9% |--|
 Density:                                 1715.048     0.012   0.0% |
  Atomic density matrices:                   4.550     4.550   0.0% |
  Mix:                                     706.282   706.282   2.6% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                         1003.989  1003.978   3.6% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              898.301     4.427   0.0% |
  Atomic:                                  163.033   127.921   0.5% |
   XC Correction:                           35.112    35.112   0.1% |
  Calculate atomic Hamiltonians:           557.420   557.420   2.0% ||
  Communicate:                               0.160     0.160   0.0% |
  Poisson:                                   2.125     2.125   0.0% |
  XC 3D grid:                              171.136   171.136   0.6% |
 Orthonormalize:                            91.155     0.004   0.0% |
  calc_s_matrix:                            14.722    14.722   0.1% |
  inverse-cholesky:                          7.783     7.783   0.0% |
  projections:                              46.987    46.987   0.2% |
  rotate_psi_s:                             21.659    21.659   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                     105.159   105.159   0.4% |
-------------------------------------------------------------------
Total:                                             27555.949 100.0%

Memory usage: 2.04 GiB
Date: Mon Mar 27 19:56:41 2023
