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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 12:54:21 2023
Arch:   x86_64
Pid:    96066
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: -14094373.452967

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: 252.03 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Pd     Pd               
                 Pd     Pd    PAu    APd    Pd     Pd       
                                                            
            Pd     Pd    APd    PPd    Pd     Pd            
       Pd     Pd    PAu    PPd    Au     Pd                 
                          Au     Pd     Pd     Pd           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Au    PPd    PPd    PPd    Pd               
           Au    PAu    PAu    PAu    Pd                    
                                                            
            Pd     Pd     Pd     Au                         
       Pd     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 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:02:15  -237.334853
iter:   2 13:04:42  -220.779405  -1.35  -1.21
iter:   3 13:07:08  -234.102506  -1.10  -1.27
iter:   4 13:09:38  -207.937829  -0.94  -1.28
iter:   5 13:12:04  -197.926477  -1.06  -1.49
iter:   6 13:14:31  -189.285255  -1.94  -1.75
iter:   7 13:16:59  -186.516018  -2.27  -1.81
iter:   8 13:19:22  -186.698636  -2.13  -1.87
iter:   9 13:21:46  -185.503106  -2.28  -1.91
iter:  10 13:24:08  -184.198576  -2.79  -1.98
iter:  11 13:26:32  -184.111574  -2.98  -2.06
iter:  12 13:28:59  -184.053581c -2.98  -2.14
iter:  13 13:31:27  -184.019740c -3.16  -2.20
iter:  14 13:33:53  -184.247627c -3.37  -2.33
iter:  15 13:36:20  -184.009258c -3.33  -2.32
iter:  16 13:38:49  -183.879648c -3.49  -2.45
iter:  17 13:41:16  -183.776898c -3.51  -2.58
iter:  18 13:43:43  -183.746423c -4.13  -2.81
iter:  19 13:46:10  -183.737159c -4.16  -2.90
iter:  20 13:48:37  -183.737123c -4.53  -2.99
iter:  21 13:51:03  -183.730955c -4.67  -3.02
iter:  22 13:53:32  -183.724980c -4.88  -3.07
iter:  23 13:55:59  -183.724519c -4.79  -3.18
iter:  24 13:58:25  -183.721950c -5.15  -3.26
iter:  25 14:00:51  -183.722940c -5.20  -3.34
iter:  26 14:03:17  -183.722669c -5.56  -3.40
iter:  27 14:05:45  -183.721883c -5.98  -3.44
iter:  28 14:08:12  -183.721851c -6.03  -3.52
iter:  29 14:10:39  -183.721912c -5.74  -3.61
iter:  30 14:13:05  -183.721998c -5.71  -3.77
iter:  31 14:15:32  -183.722058c -6.39  -3.88
iter:  32 14:17:59  -183.721966c -6.42  -3.95
iter:  33 14:20:27  -183.721894c -6.59  -3.94
iter:  34 14:22:56  -183.721771c -6.74  -4.01c
iter:  35 14:25:23  -183.721613c -6.96  -4.18c
iter:  36 14:27:50  -183.721458c -7.15  -4.23c
iter:  37 14:30:19  -183.721401c -7.13  -4.28c
iter:  38 14:32:50  -183.721191c -7.11  -4.32c
iter:  39 14:35:20  -183.721113c -7.55c -4.35c

Converged after 39 iterations.

Dipole moment: (-29.085303, -3.709672, -0.002859) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -297.344858
Potential:      +32.372728
External:        +0.000000
XC:             +87.249583
Entropy (-ST):   -3.444236
Local:           -4.276448
--------------------------
Free energy:   -185.443231
Extrapolated:  -183.721113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43967    1.45907
  0   476     -0.41510    1.35686
  0   477     -0.40233    1.29989
  0   478     -0.37867    1.18881

  1   475     -0.37330    1.16279
  1   476     -0.36093    1.10208
  1   477     -0.32758    0.93576
  1   478     -0.32174    0.90672


Fermi level: -0.34045

No gap

Forces in eV/Ang:
  0 Pd    0.01654   -0.10789   -0.20048
  1 Pd    0.09443    0.07347   -0.20154
  2 Pd   -0.13832   -0.10597   -0.20022
  3 Pd   -0.22701    0.22740   -0.12539
  4 Pd   -0.17964    0.36701    0.09343
  5 Au   -0.16926    0.07614    0.23561
  6 Pd    0.17635    0.29337    0.02265
  7 Au    0.12500   -0.08836   -0.20550
  8 Pd    0.12226    0.39041    0.11236
  9 Pd   -0.21836   -0.19242   -0.20094
 10 Pd   -0.06305   -0.08263    0.20812
 11 Au    0.13847   -0.07874   -0.21008
 12 Pd    0.21781    0.07342    0.05982
 13 Pd    0.06157   -0.20975    0.04855
 14 Au   -0.10553    0.06652    0.64491
 15 Pd   -0.02582   -0.00119   -0.01704
 16 Pd    0.01953   -0.02362    0.08110
 17 Pd    0.06690   -0.06247   -0.03944
 18 Pd   -0.04786    0.10589    0.09717
 19 Pd   -0.02607    0.01977    0.08453
 20 Pd   -0.03388   -0.21794   -0.07522
 21 Pd   -0.17767    0.08650   -0.07741
 22 Pd    0.12215   -0.34819   -0.13482
 23 Pd    0.12553   -0.17119   -0.11266
 24 Pd    0.00947    0.11616   -0.22243
 25 Au   -0.16887   -0.25282    0.00410
 26 Pd    0.12760    0.01612    0.04736
 27 Pd    0.29980   -0.14462   -0.02354
 28 Pd    0.13192    0.02019   -0.08973
 29 Pd    0.07927   -0.16711   -0.07073
 30 Au    0.12400    0.08063    0.59849
 31 Pd   -0.02146   -0.07665    0.10554
 32 Au   -0.11993   -0.32527   -0.85330
 33 Au    0.12194    0.34013   -0.69210
 34 Pd    0.19196   -0.10571   -0.35339
 35 Pd    0.06876    0.03791   -0.25159
 36 Au    0.11775    0.22164   -0.00139
 37 Au    0.00557   -0.01204   -0.01025
 38 Pd   -0.08935    0.19720    0.06149
 39 Au    0.04583    0.08573    0.43661
 40 Pd    0.07339   -0.06406    0.29738
 41 Pd    0.10903   -0.01128    0.27855
 42 Pd   -0.11602    0.17023    0.41371
 43 Pd    0.01225   -0.10310    0.13366
 44 Pd   -0.11559   -0.09458    0.06386
 45 Pd   -0.07177    0.16291   -0.06054
 46 Pd   -0.03683   -0.01478   -0.10714
 47 Pd    0.03153   -0.01559   -0.08596
 48 Pd   -0.03127    0.06464   -0.05858
 49 Pd   -0.03973   -0.04014   -0.07439
 50 Pd    0.07307    0.04810   -0.18781
 51 Pd    0.00529   -0.17521   -0.09352
 52 Au    0.03411   -0.30189   -0.19070
 53 Pd    0.10530   -0.05018   -0.09978
 54 Pd   -0.12126   -0.27722    0.18942
 55 Au   -0.09716    0.22120   -0.00854
 56 Pd   -0.12551    0.05351    0.14474
 57 Pd   -0.16022    0.08941    0.28676
 58 Au   -0.02331   -0.11853    0.17723
 59 Pd   -0.02154    0.09824    0.27234
 60 Pd   -0.22303    0.03282    0.06426
 61 Pd   -0.00056    0.13768    0.07893
 62 Pd    0.00177    0.03204   -0.11071
 63 Pd   -0.07186    0.03557    0.02243

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703926   -0.010789    9.979952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130479    2.464719    9.979846    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.525969   -0.010597    9.979978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.935864    2.480112    9.987461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359365    3.313197   12.326176    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.941639    0.826738   12.340393    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557436    3.305833   12.319097    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.133536    0.810288   12.296282    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.552026    1.677289   14.644901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936729    4.076378   14.613571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371024    1.629985   14.654477    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.809941    4.087746   14.612657    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236639    4.922086   16.956480    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802251    2.436397   16.955353    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.366776    4.921396   17.014989    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955983    2.457253   16.948794    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.541753    4.912382   10.008110    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965255    7.365869    9.996056    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372544    4.925333   10.009717    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793487    7.374093   10.008453    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.211470    8.169446   12.309310    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778327    5.742518   12.309091    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389545    8.156421   12.303350    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971118    5.716749   12.305567    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.378276    6.564609   14.611422    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.779207    8.985082   14.634075    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227618    6.554604   14.638402    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.663603    8.995902   14.631311    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.390521    0.002019   16.941525    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641550    7.355405   16.943424    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552201    0.008063   17.010347    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793947    7.364451   16.961051    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.365336   -0.032527    9.914670    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.808288    2.491385    9.930790    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883938   -0.010571    9.964661    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.290384    2.461163    9.974841    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714046    3.298660   12.316693    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284065    0.817920   12.315808    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205924    3.296216   12.322982    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.800676    0.827697   12.360494    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222197    1.631842   14.663403    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.644526    4.094492   14.661521    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690669    1.655271   14.675037    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122261    4.085310   14.647031    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528241    4.905286   16.956883    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113859    2.473663   16.944444    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698589    4.913267   16.939784    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286661    2.455813   16.941901    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211731    4.921208    9.994142    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629650    7.368102    9.992561    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709579    4.919554    9.981219    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121565    7.354595    9.990648    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543211    8.161051   12.297762    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131566    5.728850   12.306854    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040261    8.163518   12.335774    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623907    5.755988   12.315979    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039836    6.558343   14.648139    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455130    9.019305   14.662341    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.537469    6.541139   14.651388    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956411    9.020188   14.660899    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679969    0.003282   16.956924    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958509    7.385884   16.958391    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864919    0.003204   16.939427    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113851    7.375673   16.952741    ( 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 14:39:00  -194.623191  -1.46
iter:   2 14:41:31  -226.915415  -1.33  -1.82
iter:   3 14:44:02  -187.489085  -1.85  -1.53
iter:   4 14:46:30  -185.023610  -2.41  -2.13
iter:   5 14:48:59  -184.408644  -2.97  -2.32
iter:   6 14:51:27  -184.283640  -3.18  -2.46
iter:   7 14:53:57  -184.144523c -3.36  -2.51
iter:   8 14:56:30  -184.057474c -3.90  -2.65
iter:   9 14:59:03  -184.036563c -3.81  -2.84
iter:  10 15:01:34  -184.032660c -4.32  -2.99
iter:  11 15:04:04  -184.027963c -4.72  -3.07
iter:  12 15:06:35  -184.034699c -4.73  -3.15
iter:  13 15:09:06  -184.032379c -4.88  -3.13
iter:  14 15:11:38  -184.023662c -4.95  -3.17
iter:  15 15:14:10  -184.023565c -5.38  -3.39
iter:  16 15:16:43  -184.022556c -5.71  -3.49
iter:  17 15:19:16  -184.022045c -5.75  -3.54
iter:  18 15:21:48  -184.023013c -5.72  -3.62
iter:  19 15:24:22  -184.022511c -5.87  -3.57
iter:  20 15:26:51  -184.021505c -6.12  -3.60
iter:  21 15:29:23  -184.021817c -6.05  -3.77
iter:  22 15:31:55  -184.021516c -6.11  -3.86
iter:  23 15:34:28  -184.021626c -6.20  -3.93
iter:  24 15:37:02  -184.021742c -6.67  -4.02c
iter:  25 15:39:33  -184.021765c -6.96  -4.05c
iter:  26 15:42:04  -184.021694c -7.00  -4.04c
iter:  27 15:44:36  -184.021923c -6.95  -4.12c
iter:  28 15:47:08  -184.021848c -6.95  -4.24c
iter:  29 15:49:40  -184.021941c -7.37  -4.34c
iter:  30 15:52:15  -184.021999c -7.69c -4.42c

Converged after 30 iterations.

Dipole moment: (-26.889743, -1.441711, 0.002862) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -312.085595
Potential:      +44.582657
External:        +0.000000
XC:             +89.468296
Entropy (-ST):   -3.456412
Local:           -4.259151
--------------------------
Free energy:   -185.750205
Extrapolated:  -184.021999

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44622    1.46422
  0   476     -0.42394    1.37247
  0   477     -0.40471    1.28689
  0   478     -0.38229    1.18101

  1   475     -0.37987    1.16932
  1   476     -0.36901    1.11612
  1   477     -0.33508    0.94703
  1   478     -0.32963    0.91993


Fermi level: -0.34568

No gap

Forces in eV/Ang:
  0 Pd   -0.00611   -0.04340   -0.10768
  1 Pd    0.02578    0.03964   -0.08507
  2 Pd   -0.01110   -0.04241   -0.12670
  3 Pd   -0.01725    0.00412   -0.01405
  4 Pd    0.02120   -0.03375   -0.10793
  5 Au    0.14057   -0.02429   -0.15355
  6 Pd   -0.03670    0.06337   -0.04796
  7 Au   -0.07443    0.02729    0.02210
  8 Pd   -0.09479   -0.06282    0.11299
  9 Pd    0.07277    0.05882    0.10835
 10 Pd   -0.02289    0.05221    0.12041
 11 Au   -0.07749    0.05570    0.19463
 12 Pd    0.00417   -0.00403    0.02729
 13 Pd    0.01318    0.01132    0.03640
 14 Au   -0.00567   -0.01688    0.17285
 15 Pd    0.02183    0.04980    0.04343
 16 Pd    0.00494    0.01787   -0.00807
 17 Pd    0.03780   -0.05059   -0.09361
 18 Pd   -0.01669    0.06021   -0.01283
 19 Pd    0.00612   -0.00423   -0.03697
 20 Pd   -0.01577    0.00116   -0.01929
 21 Pd    0.00282    0.00264   -0.02953
 22 Pd   -0.04022   -0.02650   -0.07968
 23 Pd   -0.01393    0.00887    0.00046
 24 Pd   -0.05576   -0.16456    0.04436
 25 Au    0.12621    0.14301    0.10159
 26 Pd    0.00284   -0.03346    0.04748
 27 Pd   -0.08892    0.00796    0.09856
 28 Pd    0.01675   -0.00556    0.05228
 29 Pd    0.01201   -0.02158    0.00929
 30 Au   -0.00303   -0.00948    0.18993
 31 Pd   -0.00139   -0.02273    0.05364
 32 Au    0.02983    0.02909   -0.22839
 33 Au   -0.04527   -0.05865   -0.22799
 34 Pd   -0.01718    0.00876   -0.11166
 35 Pd    0.06547    0.02603   -0.07703
 36 Au    0.01082    0.00914   -0.01622
 37 Au    0.07115   -0.00836   -0.01529
 38 Pd    0.01671    0.04030   -0.10048
 39 Au   -0.12998    0.02945   -0.20118
 40 Pd    0.05593    0.00394    0.10353
 41 Pd    0.05505    0.03329    0.02628
 42 Pd    0.05880   -0.00442    0.01480
 43 Pd   -0.04160    0.03130    0.00813
 44 Pd   -0.02886   -0.03728    0.06200
 45 Pd   -0.02038    0.03440    0.05187
 46 Pd    0.02035    0.00688   -0.00638
 47 Pd   -0.02065    0.01725    0.09437
 48 Pd    0.02233    0.07903   -0.02826
 49 Pd   -0.02401   -0.04159   -0.09060
 50 Pd    0.00585    0.02109   -0.10456
 51 Pd   -0.01633   -0.07951   -0.08146
 52 Au   -0.00271   -0.01240    0.01739
 53 Pd    0.01210   -0.02280    0.02481
 54 Pd    0.05324    0.06730   -0.05237
 55 Au   -0.01987   -0.08484   -0.00886
 56 Pd    0.04755   -0.07676    0.03228
 57 Pd    0.05524   -0.07563    0.04675
 58 Au   -0.01432   -0.00725    0.03339
 59 Pd   -0.08994   -0.00191   -0.02654
 60 Pd   -0.01279    0.01535    0.10025
 61 Pd   -0.00213    0.02824    0.05621
 62 Pd   -0.00933   -0.00955    0.05227
 63 Pd   -0.02083    0.00335    0.05842

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703513   -0.016968    9.965588    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134585    2.470003    9.967878    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.522796   -0.016643    9.963589    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930760    2.483821    9.984161    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.359044    3.314874   12.316010    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.954195    0.825242   12.327407    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556057    3.316808   12.314309    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.127396    0.811928   12.295685    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543677    1.676203   14.658564    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941350    4.079885   14.622236    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.367677    1.634364   14.670308    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.803669    4.092554   14.630392    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240215    4.922712   16.960250    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804541    2.434590   16.959932    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364655    4.920552   17.042692    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957940    2.462546   16.953180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542561    4.913948   10.008415    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.970247    7.359576    9.985507    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370076    4.933276   10.009745    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793765    7.373926   10.005726    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209301    8.166437   12.306172    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776073    5.744043   12.304829    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387012    8.148591   12.292916    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.971436    5.715234   12.303997    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372467    6.548731   14.612955    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790237    8.996697   14.644967    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.229755    6.551268   14.644145    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.658431    8.994672   14.641483    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394204    0.001716   16.945809    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643970    7.350702   16.943399    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553660    0.008212   17.039204    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793491    7.360925   16.968288    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.366793   -0.034101    9.878049    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805213    2.490021    9.896530    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884866   -0.011156    9.947674    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298353    2.464484    9.963010    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.716893    3.302821   12.314943    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.291731    0.816855   12.314030    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206421    3.303348   12.313151    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.787475    0.832069   12.345318    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229217    1.631342   14.678718    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651964    4.097880   14.668328    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695272    1.657247   14.682562    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118002    4.087165   14.649819    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523502    4.899952   16.964413    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.110654    2.479674   16.949105    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700230    4.913788   16.937563    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284913    2.457428   16.950729    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213663    4.930565    9.990286    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.626519    7.363090    9.981831    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711254    4.922494    9.967370    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119899    7.343598    9.980617    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.543412    8.155389   12.296875    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.134370    5.725697   12.308065    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044195    8.166710   12.332913    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.620391    5.750121   12.314911    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043102    6.550928   14.653661    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458717    9.012526   14.671449    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535607    6.538662   14.657496    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946511    9.021396   14.661984    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.675400    0.005390   16.968537    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958274    7.390875   16.965519    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863950    0.002646   16.943409    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110596    7.376542   16.959293    ( 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 15:55:54  -186.976792  -2.21
iter:   2 15:58:23  -198.746476  -1.88  -2.08
iter:   3 16:00:53  -184.942434  -2.34  -1.78
iter:   4 16:03:25  -184.258380  -3.10  -2.43
iter:   5 16:06:00  -184.125106  -3.63  -2.66
iter:   6 16:08:35  -184.095497c -3.93  -2.87
iter:   7 16:11:11  -184.087782c -4.66  -3.08
iter:   8 16:13:45  -184.082030c -4.63  -3.17
iter:   9 16:16:18  -184.079830c -4.90  -3.31
iter:  10 16:18:51  -184.080599c -5.62  -3.42
iter:  11 16:21:24  -184.080541c -5.72  -3.44
iter:  12 16:23:56  -184.078560c -5.60  -3.44
iter:  13 16:26:31  -184.078362c -5.53  -3.58
iter:  14 16:29:06  -184.077855c -5.98  -3.75
iter:  15 16:31:39  -184.077610c -6.30  -3.80
iter:  16 16:34:12  -184.078439c -6.11  -3.87
iter:  17 16:36:42  -184.077966c -6.19  -3.79
iter:  18 16:39:12  -184.077377c -6.46  -3.82
iter:  19 16:41:46  -184.077436c -6.48  -4.06c
iter:  20 16:44:20  -184.077348c -6.86  -4.21c
iter:  21 16:46:53  -184.077363c -7.01  -4.26c
iter:  22 16:49:25  -184.077528c -6.88  -4.35c
iter:  23 16:51:56  -184.077487c -7.20  -4.38c
iter:  24 16:54:30  -184.077427c -7.54c -4.29c

Converged after 24 iterations.

Dipole moment: (-28.012586, -0.558912, 0.004526) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -320.030786
Potential:      +51.199712
External:        +0.000000
XC:             +90.835004
Entropy (-ST):   -3.458037
Local:           -4.352339
--------------------------
Free energy:   -185.806446
Extrapolated:  -184.077427

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45188    1.46771
  0   476     -0.42965    1.37650
  0   477     -0.41043    1.29120
  0   478     -0.38684    1.17995

  1   475     -0.38448    1.16853
  1   476     -0.37521    1.12317
  1   477     -0.33974    0.94650
  1   478     -0.33413    0.91858


Fermi level: -0.35045

No gap

Forces in eV/Ang:
  0 Pd   -0.00581   -0.00429   -0.06983
  1 Pd    0.00108   -0.00268   -0.04385
  2 Pd    0.00617   -0.00306   -0.05657
  3 Pd    0.01627   -0.03125   -0.03234
  4 Pd    0.07010   -0.05618   -0.05260
  5 Au   -0.02946   -0.01868   -0.07692
  6 Pd   -0.01509   -0.07392    0.02271
  7 Au    0.05263    0.01509   -0.01787
  8 Pd   -0.01216   -0.06233    0.00971
  9 Pd    0.03354    0.01839    0.08550
 10 Pd   -0.00206    0.00514   -0.01382
 11 Au   -0.00708   -0.00588    0.06503
 12 Pd   -0.02291   -0.01150    0.06111
 13 Pd    0.00444    0.03667    0.08302
 14 Au    0.00008    0.00465    0.13457
 15 Pd    0.00504    0.02199    0.07802
 16 Pd    0.00117    0.02463   -0.05293
 17 Pd   -0.01524   -0.00560   -0.08995
 18 Pd    0.01415    0.00502   -0.05685
 19 Pd    0.01552    0.00045   -0.07760
 20 Pd    0.00851    0.06224    0.00824
 21 Pd    0.02658   -0.03283    0.03581
 22 Pd   -0.01827    0.04596    0.03302
 23 Pd   -0.03106    0.02795    0.03372
 24 Pd   -0.00372   -0.00554    0.08264
 25 Au   -0.00465    0.01058    0.06181
 26 Pd   -0.04010   -0.00268    0.01316
 27 Pd   -0.05287    0.04046    0.04232
 28 Pd   -0.01357   -0.00945    0.08066
 29 Pd   -0.00678    0.01064    0.04583
 30 Au   -0.00888   -0.00646    0.14044
 31 Pd   -0.00700   -0.00105    0.02113
 32 Au    0.01762    0.01317   -0.14355
 33 Au   -0.01332   -0.02880   -0.12991
 34 Pd   -0.02158    0.00069   -0.02327
 35 Pd    0.03078    0.00935   -0.02846
 36 Au   -0.02025   -0.03505   -0.04455
 37 Au   -0.06913    0.00497   -0.03557
 38 Pd   -0.03313   -0.06222   -0.05028
 39 Au    0.04859    0.02139   -0.12497
 40 Pd   -0.01358    0.03218   -0.07064
 41 Pd   -0.03151   -0.01429   -0.03533
 42 Pd    0.02302   -0.02913   -0.02505
 43 Pd    0.02115    0.01298   -0.01722
 44 Pd   -0.00191    0.00643    0.06831
 45 Pd   -0.00859   -0.00804    0.08921
 46 Pd    0.01795    0.00947    0.07410
 47 Pd   -0.00990    0.02169    0.11776
 48 Pd    0.00070    0.01263   -0.05594
 49 Pd    0.00565   -0.00563   -0.05346
 50 Pd   -0.00727    0.00318   -0.06470
 51 Pd   -0.00221   -0.01328   -0.04576
 52 Au   -0.02071    0.08019   -0.03341
 53 Pd   -0.03902    0.02848    0.01536
 54 Pd    0.02192    0.04237   -0.07165
 55 Au    0.04160   -0.00472   -0.00554
 56 Pd    0.02831   -0.00768   -0.03859
 57 Pd    0.00835   -0.00718   -0.05942
 58 Au    0.00866   -0.00531    0.03113
 59 Pd    0.03564   -0.03996   -0.04888
 60 Pd    0.01931    0.00150    0.07033
 61 Pd   -0.00074   -0.00595    0.03762
 62 Pd   -0.00575   -0.01833    0.10415
 63 Pd    0.00328   -0.01320    0.08509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702527   -0.022187    9.944952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137966    2.473378    9.952545    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.520718   -0.021584    9.943697    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.928327    2.483187    9.976384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367872    3.310385   12.302752    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956126    0.822150   12.309924    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554343    3.314753   12.314952    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.132457    0.814481   12.291079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537750    1.669304   14.669163    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947446    4.083255   14.638638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.364853    1.637145   14.679468    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799884    4.093987   14.649185    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.240665    4.921951   16.972077    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807066    2.437318   16.975418    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362564    4.921245   17.084473    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959675    2.469015   16.967299    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543375    4.918374   10.001364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.971528    7.354444    9.965442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.370311    4.939658   10.002070    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796037    7.374044    9.993198    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208988    8.172172   12.304910    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777281    5.740761   12.306964    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383706    8.147976   12.290449    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967987    5.717143   12.307182    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.368463    6.539175   14.624440    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794931    9.003360   14.660788    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226081    6.548971   14.649950    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649758    8.998818   14.653758    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.395441    0.000285   16.959696    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645043    7.348137   16.949644    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.554184    0.007966   17.082197    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792008    7.358037   16.976633    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369367   -0.035614    9.827913    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.802312    2.487546    9.851098    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.883707   -0.012226    9.931181    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308291    2.468180    9.949661    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.716522    3.301853   12.307253    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.286156    0.816854   12.307588    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201110    3.299957   12.300193    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.787040    0.838562   12.320925    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.232025    1.635323   14.679813    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.652637    4.097726   14.669362    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700586    1.655435   14.686605    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118655    4.089422   14.649985    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519450    4.896939   16.979622    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106879    2.483385   16.964716    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703607    4.915396   16.946396    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282625    2.461509   16.972911    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214697    4.938616    9.979184    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.625152    7.358903    9.966805    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.711755    4.925122    9.947905    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118601    7.333600    9.967012    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540722    8.161532   12.289900    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131088    5.727628   12.310310    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048900    8.172795   12.321998    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623687    5.747572   12.313374    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048318    6.545702   14.652398    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.460895    9.008038   14.670364    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535584    6.535454   14.667196    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.945634    9.016953   14.657487    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.673772    0.007146   16.986527    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958017    7.394083   16.976041    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862521   -0.000168   16.960439    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.108554    7.375383   16.976081    ( 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 16:58:10  -187.110869  -2.08
iter:   2 17:00:38  -185.511097  -2.06  -2.04
iter:   3 17:03:11  -186.927856  -2.68  -2.33
iter:   4 17:05:42  -184.190156  -3.20  -2.10
iter:   5 17:08:11  -184.152610  -4.09  -2.79
iter:   6 17:10:42  -184.134542c -3.90  -2.92
iter:   7 17:13:11  -184.127037c -4.58  -3.04
iter:   8 17:15:40  -184.121710c -4.60  -3.15
iter:   9 17:18:13  -184.120030c -5.11  -3.28
iter:  10 17:20:46  -184.120392c -5.46  -3.36
iter:  11 17:23:17  -184.127249c -5.17  -3.40
iter:  12 17:25:47  -184.119163c -5.34  -3.26
iter:  13 17:28:18  -184.117678c -5.64  -3.65
iter:  14 17:30:50  -184.118075c -6.20  -3.78
iter:  15 17:33:23  -184.117388c -6.40  -3.87
iter:  16 17:35:55  -184.117065c -6.06  -3.90
iter:  17 17:38:27  -184.117012c -6.24  -4.02c
iter:  18 17:41:00  -184.117208c -6.48  -4.10c
iter:  19 17:43:32  -184.116970c -6.99  -4.07c
iter:  20 17:46:04  -184.117252c -6.72  -4.34c
iter:  21 17:48:34  -184.117118c -7.41c -4.50c

Converged after 21 iterations.

Dipole moment: (-28.096920, 0.486725, 0.004723) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -332.652308
Potential:      +61.652603
External:        +0.000000
XC:             +93.009861
Entropy (-ST):   -3.450369
Local:           -4.402089
--------------------------
Free energy:   -185.842303
Extrapolated:  -184.117118

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45811    1.46568
  0   476     -0.43774    1.38227
  0   477     -0.41859    1.29769
  0   478     -0.39431    1.18346

  1   475     -0.39077    1.16629
  1   476     -0.38229    1.12482
  1   477     -0.34607    0.94440
  1   478     -0.33921    0.91031


Fermi level: -0.35720

No gap

Forces in eV/Ang:
  0 Pd   -0.00233    0.02550    0.02684
  1 Pd   -0.00675   -0.02628    0.01040
  2 Pd    0.01722    0.01929   -0.00195
  3 Pd    0.02824   -0.02466   -0.02361
  4 Pd    0.01154   -0.01476    0.01905
  5 Au   -0.00296   -0.00989    0.00243
  6 Pd    0.03857   -0.06088    0.03445
  7 Au   -0.01399   -0.02082   -0.04539
  8 Pd    0.06153   -0.01368    0.00380
  9 Pd   -0.00214   -0.04249    0.01853
 10 Pd    0.02273   -0.04693   -0.09622
 11 Au    0.01413   -0.03869   -0.02397
 12 Pd   -0.01438   -0.00544    0.04143
 13 Pd   -0.00197    0.01039    0.04598
 14 Au    0.00507    0.01523    0.05434
 15 Pd   -0.01607   -0.02666    0.05142
 16 Pd    0.00159   -0.00694   -0.00534
 17 Pd   -0.03446    0.03426   -0.00249
 18 Pd    0.02451   -0.03530   -0.01646
 19 Pd    0.00275    0.00451   -0.01340
 20 Pd    0.01057    0.00976    0.01106
 21 Pd    0.02095   -0.00528    0.03771
 22 Pd    0.02445    0.05175    0.03310
 23 Pd   -0.01613    0.00452    0.01754
 24 Pd    0.03437    0.07239    0.06583
 25 Au   -0.05813   -0.05151    0.01862
 26 Pd   -0.01113    0.01784   -0.01841
 27 Pd    0.01687    0.03168   -0.00883
 28 Pd   -0.01431    0.00058    0.02663
 29 Pd   -0.01284    0.01975    0.01816
 30 Au   -0.01130    0.00883    0.03973
 31 Pd   -0.00202    0.01514    0.01300
 32 Au   -0.00549   -0.00771   -0.03400
 33 Au    0.02600    0.01124   -0.03676
 34 Pd   -0.00656    0.00010   -0.00278
 35 Pd   -0.02775   -0.01345    0.00503
 36 Au   -0.02303   -0.04278   -0.03751
 37 Au    0.01119    0.01600   -0.05014
 38 Pd   -0.02447   -0.02586   -0.02647
 39 Au    0.00825   -0.00855   -0.03891
 40 Pd   -0.04041   -0.00824   -0.05096
 41 Pd   -0.04440   -0.03976   -0.01969
 42 Pd   -0.03935   -0.01256   -0.00971
 43 Pd    0.03222   -0.03730    0.00945
 44 Pd    0.01423    0.02938    0.03700
 45 Pd    0.00526   -0.03208    0.03979
 46 Pd   -0.00556    0.00235    0.04172
 47 Pd    0.00294    0.00079    0.01830
 48 Pd   -0.01090   -0.04986   -0.01576
 49 Pd    0.02436    0.03087    0.01180
 50 Pd   -0.01128   -0.01612    0.00980
 51 Pd    0.00591    0.04799   -0.00327
 52 Au   -0.00758    0.01543   -0.05193
 53 Pd   -0.00827    0.02606   -0.02858
 54 Pd   -0.03750    0.03769   -0.05931
 55 Au    0.00581    0.04077   -0.03020
 56 Pd   -0.02735    0.06203   -0.01456
 57 Pd   -0.02507    0.06166   -0.04783
 58 Au    0.00600    0.02668    0.01174
 59 Pd    0.05609   -0.00400    0.01549
 60 Pd    0.01329    0.00106    0.00536
 61 Pd   -0.00376   -0.01594    0.01044
 62 Pd    0.00240    0.00118    0.00930
 63 Pd    0.01364   -0.00724    0.02184

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702057   -0.021001    9.943253    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138295    2.471798    9.949971    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521981   -0.021054    9.938293    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.930499    2.480843    9.972488    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370109    3.308147   12.301279    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.959221    0.820293   12.305315    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.557982    3.309799   12.317746    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.129595    0.812849   12.285733    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542090    1.666298   14.673527    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.949151    4.079836   14.644460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366519    1.633204   14.672685    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799465    4.090972   14.652538    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.239562    4.921300   16.978545    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807491    2.438629   16.982910    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.362639    4.922725   17.099575    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958493    2.467763   16.975361    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543782    4.918350   10.000133    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.968790    7.356533    9.961096    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372610    4.937873    9.999430    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796640    7.374496    9.989880    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209703    8.173378   12.305442    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779514    5.740120   12.310539    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385422    8.152517   12.291747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.965745    5.717728   12.309243    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370654    6.542672   14.633586    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791598    9.001214   14.666771    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224822    6.549996   14.649613    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649261    9.002700   14.656203    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394575    0.000132   16.965010    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.644116    7.349330   16.952322    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553086    0.008856   17.096082    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791585    7.358813   16.980339    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369491   -0.036459    9.812669    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.804108    2.487747    9.836216    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.882775   -0.012268    9.926061    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.307718    2.467675    9.946749    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714357    3.297536   12.301949    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.288809    0.818441   12.300953    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.198163    3.298124   12.293692    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.784714    0.839013   12.310203    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.229205    1.634687   14.677272    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649234    4.094013   14.668375    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697818    1.654054   14.686946    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121339    4.085965   14.651524    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519802    4.898924   16.986749    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106527    2.481199   16.971709    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.703696    4.915941   16.951498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282307    2.462337   16.979019    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214050    4.935711    9.975675    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.627134    7.360952    9.964504    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710792    4.924120    9.944461    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118764    7.335924    9.963306    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539636    8.162919   12.283527    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130383    5.730080   12.307686    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046143    8.178790   12.313376    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623930    5.750248   12.309570    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046605    6.550491   14.651723    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459332    9.012936   14.666539    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.535858    6.537838   14.670481    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.949621    9.016270   14.658706    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.674427    0.007858   16.991248    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957513    7.393492   16.979647    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862445   -0.000444   16.963992    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109284    7.374616   16.981440    ( 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 17:52:15  -184.787790  -2.87
iter:   2 17:54:47  -187.190450  -2.63  -2.41
iter:   3 17:57:19  -184.522271  -2.92  -2.11
iter:   4 17:59:51  -184.147738  -3.85  -2.54
iter:   5 18:02:25  -184.137673c -4.56  -3.11
iter:   6 18:04:58  -184.134619c -4.94  -3.28
iter:   7 18:07:31  -184.131034c -4.98  -3.36
iter:   8 18:10:04  -184.130107c -5.28  -3.52
iter:   9 18:12:34  -184.129969c -5.98  -3.69
iter:  10 18:15:05  -184.129935c -6.34  -3.72
iter:  11 18:17:36  -184.129403c -6.00  -3.74
iter:  12 18:20:09  -184.129477c -6.29  -3.95
iter:  13 18:22:42  -184.129171c -6.47  -4.05c
iter:  14 18:25:11  -184.129227c -6.84  -4.10c
iter:  15 18:27:44  -184.129074c -6.94  -4.22c
iter:  16 18:30:17  -184.129133c -6.93  -4.23c
iter:  17 18:32:48  -184.128846c -6.92  -4.10c
iter:  18 18:35:19  -184.128917c -7.25  -4.45c
iter:  19 18:37:50  -184.128871c -7.62c -4.59c

Converged after 19 iterations.

Dipole moment: (-27.674953, 0.454284, 0.003191) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -337.106071
Potential:      +65.388117
External:        +0.000000
XC:             +93.717101
Entropy (-ST):   -3.446543
Local:           -4.404747
--------------------------
Free energy:   -185.852142
Extrapolated:  -184.128871

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46002    1.46578
  0   476     -0.43978    1.38294
  0   477     -0.42055    1.29801
  0   478     -0.39671    1.18593

  1   475     -0.39189    1.16258
  1   476     -0.38410    1.12443
  1   477     -0.34752    0.94227
  1   478     -0.34073    0.90851


Fermi level: -0.35908

No gap

Forces in eV/Ang:
  0 Pd    0.00234    0.00915    0.00093
  1 Pd    0.00285   -0.01122    0.00615
  2 Pd    0.01313    0.01273    0.00402
  3 Pd    0.02570   -0.00934   -0.01689
  4 Pd    0.00078    0.01926    0.01185
  5 Au   -0.05532   -0.00170    0.00408
  6 Pd    0.01520   -0.03379    0.02333
  7 Au    0.04917   -0.01877    0.01147
  8 Pd    0.02755   -0.02512   -0.00269
  9 Pd    0.00383   -0.01260    0.02145
 10 Pd    0.02117   -0.02140   -0.03454
 11 Au    0.00014   -0.01385   -0.01616
 12 Pd   -0.00858    0.00106    0.01554
 13 Pd   -0.01421   -0.00125    0.01400
 14 Au    0.00385   -0.00212    0.01096
 15 Pd    0.00309   -0.02022    0.02253
 16 Pd    0.00436   -0.01631    0.01206
 17 Pd   -0.00498    0.01378    0.01510
 18 Pd    0.01063   -0.01767    0.01308
 19 Pd   -0.00568   -0.00278    0.01218
 20 Pd   -0.00542    0.01320    0.00980
 21 Pd   -0.01397    0.00558    0.02224
 22 Pd    0.01074   -0.00583    0.02149
 23 Pd    0.01715    0.00243    0.02075
 24 Pd    0.01389    0.01632    0.02807
 25 Au   -0.00714   -0.00374   -0.00690
 26 Pd    0.00914   -0.00007   -0.00480
 27 Pd    0.00165    0.01530   -0.00378
 28 Pd   -0.00651    0.00546    0.00130
 29 Pd   -0.01095    0.01725    0.00555
 30 Au   -0.00680   -0.00010    0.00134
 31 Pd    0.00787    0.00889    0.03031
 32 Au   -0.00455    0.00726   -0.02029
 33 Au    0.01018    0.00409   -0.01067
 34 Pd   -0.00440    0.00766   -0.01687
 35 Pd   -0.02840   -0.01001   -0.02113
 36 Au    0.00731    0.02523    0.00934
 37 Au   -0.04768   -0.00967   -0.00084
 38 Pd   -0.01837   -0.00989   -0.00510
 39 Au    0.05192   -0.00838   -0.02968
 40 Pd   -0.02435   -0.02390   -0.03994
 41 Pd   -0.01326   -0.00936   -0.01570
 42 Pd   -0.01961   -0.00001   -0.00241
 43 Pd    0.00454   -0.01825    0.00545
 44 Pd    0.01320    0.01645    0.01322
 45 Pd    0.00255   -0.01895    0.01294
 46 Pd   -0.00974   -0.00162    0.00314
 47 Pd    0.00290   -0.00514   -0.00975
 48 Pd   -0.00813   -0.02701   -0.00889
 49 Pd    0.00811    0.01898    0.00303
 50 Pd   -0.00096   -0.01172    0.01600
 51 Pd    0.00047    0.02870   -0.01516
 52 Au    0.00728    0.01445    0.00336
 53 Pd   -0.01153   -0.00548   -0.00228
 54 Pd   -0.02097    0.00380   -0.02664
 55 Au    0.01449    0.00835   -0.00416
 56 Pd   -0.01854    0.03316   -0.01297
 57 Pd   -0.00508    0.03281   -0.02967
 58 Au   -0.00708    0.01298   -0.01497
 59 Pd    0.00506    0.01411    0.00091
 60 Pd    0.00141    0.00555    0.00776
 61 Pd   -0.00453   -0.00818    0.01887
 62 Pd   -0.00038    0.00590   -0.01450
 63 Pd    0.00358    0.00618   -0.00570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702150   -0.019738    9.941849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139072    2.470092    9.949095    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.524132   -0.019548    9.935641    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.934621    2.478802    9.968678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371064    3.309713   12.301347    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.954510    0.819148   12.302699    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.561082    3.304216   12.321390    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.134194    0.809917   12.285589    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546510    1.661219   14.676000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951019    4.077405   14.650497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369813    1.629335   14.666706    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798492    4.088566   14.653512    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.238070    4.921185   16.983200    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805833    2.438975   16.987764    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.363146    4.922793   17.108129    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958684    2.464983   16.981700    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.544579    4.916220   10.001407    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967520    7.358694    9.960820    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374713    4.935399   10.000265    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796108    7.374239    9.990151    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209039    8.175451   12.306752    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778417    5.740776   12.314498    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387158    8.153047   12.294209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967176    5.718299   12.312757    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372795    6.544458   14.641117    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.790758    9.001428   14.668987    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225751    6.550023   14.649289    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.648488    9.006227   14.657537    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393570    0.000791   16.967498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642411    7.351890   16.954042    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.551721    0.009093   17.103029    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792512    7.360090   16.986381    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.369192   -0.035481    9.802247    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.805726    2.487807    9.827177    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.881687   -0.011131    9.920726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.304208    2.466359    9.942057    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.714703    3.299528   12.301187    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.284342    0.817620   12.298271    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194845    3.296714   12.289600    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.789315    0.838270   12.300278    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225450    1.631114   14.672194    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.646823    4.091732   14.666233    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694652    1.653562   14.686945    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122453    4.082458   14.652989    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.521448    4.901512   16.991686    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106562    2.478158   16.976387    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702559    4.915970   16.953547    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282390    2.462061   16.980621    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212938    4.931715    9.973031    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628723    7.363901    9.963265    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710374    4.922348    9.944461    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118721    7.339941    9.959121    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.540257    8.165031   12.281887    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128801    5.729922   12.306599    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.042740    8.182211   12.306117    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625645    5.751479   12.307474    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.043848    6.556036   14.650168    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.458631    9.018480   14.661717    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.534813    6.540478   14.669915    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950731    9.018049   14.659153    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.674690    0.009044   16.994927    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.956682    7.392460   16.984060    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862284    0.000216   16.963567    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.109823    7.375246   16.983025    ( 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 18:41:30  -184.439924  -3.11
iter:   2 18:43:50  -186.055482  -2.92  -2.60
iter:   3 18:46:18  -184.249041  -3.23  -2.19
iter:   4 18:48:50  -184.142407  -4.25  -2.80
iter:   5 18:51:20  -184.140430c -4.86  -3.30
iter:   6 18:53:53  -184.136984c -5.22  -3.41
iter:   7 18:56:22  -184.135201c -5.13  -3.55
iter:   8 18:58:52  -184.135075c -5.72  -3.73
iter:   9 19:01:20  -184.135116c -6.25  -3.81
iter:  10 19:03:39  -184.135126c -6.36  -3.81
iter:  11 19:05:58  -184.134691c -5.97  -3.81
iter:  12 19:08:16  -184.134739c -6.57  -4.11c
iter:  13 19:10:32  -184.134550c -6.79  -4.20c
iter:  14 19:12:48  -184.134524c -7.11  -4.25c
iter:  15 19:15:07  -184.134496c -7.03  -4.34c
iter:  16 19:17:30  -184.134423c -7.13  -4.23c
iter:  17 19:19:51  -184.134293c -7.15  -4.29c
iter:  18 19:22:14  -184.134347c -7.37  -4.63c
iter:  19 19:24:37  -184.134301c -7.89c -4.76c

Converged after 19 iterations.

Dipole moment: (-27.378685, 0.112620, 0.002935) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -339.176458
Potential:      +67.085228
External:        +0.000000
XC:             +94.089150
Entropy (-ST):   -3.443022
Local:           -4.410709
--------------------------
Free energy:   -185.855812
Extrapolated:  -184.134301

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.46125    1.46589
  0   476     -0.44095    1.38279
  0   477     -0.42136    1.29618
  0   478     -0.39832    1.18788

  1   475     -0.39257    1.16002
  1   476     -0.38533    1.12456
  1   477     -0.34856    0.94140
  1   478     -0.34203    0.90896


Fermi level: -0.36029

No gap

Forces in eV/Ang:
  0 Pd    0.00558    0.00685    0.01641
  1 Pd   -0.00068   -0.00656    0.02013
  2 Pd    0.00037    0.00132   -0.00098
  3 Pd    0.01374    0.00247   -0.00617
  4 Pd   -0.00750   -0.01080    0.00853
  5 Au    0.03524    0.00846   -0.00061
  6 Pd    0.00384    0.00939    0.00912
  7 Au   -0.04048    0.01323    0.00957
  8 Pd    0.00490    0.00113    0.01495
  9 Pd   -0.00803    0.00080    0.01551
 10 Pd    0.00521    0.00390   -0.01385
 11 Au    0.00991   -0.00204    0.00067
 12 Pd   -0.00223    0.00062   -0.00848
 13 Pd   -0.00778   -0.00620   -0.01356
 14 Au    0.00467   -0.00507   -0.00357
 15 Pd    0.00733   -0.01016    0.00077
 16 Pd    0.00491   -0.00887    0.02577
 17 Pd    0.00375   -0.00142    0.02525
 18 Pd   -0.00199   -0.00100    0.01717
 19 Pd   -0.00054   -0.00304    0.02186
 20 Pd    0.00086   -0.02282    0.00008
 21 Pd    0.00518    0.00793    0.00742
 22 Pd   -0.00337   -0.00444    0.01240
 23 Pd    0.00289   -0.00150    0.01567
 24 Pd   -0.00026    0.00397    0.01860
 25 Au   -0.00317   -0.00570    0.00930
 26 Pd    0.00302   -0.00362    0.01045
 27 Pd    0.00479   -0.00480   -0.00779
 28 Pd    0.00025    0.00443   -0.01332
 29 Pd   -0.00294    0.00646   -0.00064
 30 Au   -0.00493   -0.00408   -0.00714
 31 Pd    0.00362    0.00566    0.01853
 32 Au   -0.00166    0.01451   -0.00684
 33 Au   -0.00503   -0.00132   -0.00560
 34 Pd    0.00344   -0.00106   -0.02647
 35 Pd   -0.00312   -0.00604   -0.00430
 36 Au    0.00348   -0.02678    0.00201
 37 Au    0.03772    0.01342   -0.00860
 38 Pd    0.00414    0.01440    0.00200
 39 Au   -0.03429   -0.00020   -0.02793
 40 Pd   -0.00978    0.00651   -0.00676
 41 Pd   -0.00779    0.00693    0.00097
 42 Pd    0.00108    0.00103   -0.00905
 43 Pd    0.00409    0.00219    0.01940
 44 Pd    0.00073    0.00147   -0.00825
 45 Pd    0.00529    0.00058   -0.00692
 46 Pd   -0.00568    0.00001   -0.02291
 47 Pd   -0.00747   -0.00237   -0.02738
 48 Pd    0.00244    0.00390    0.00531
 49 Pd   -0.00822   -0.00233    0.00074
 50 Pd    0.00310   -0.00204    0.00993
 51 Pd    0.00563    0.00405   -0.00247
 52 Au   -0.00576   -0.02321   -0.00154
 53 Pd    0.01520    0.00740    0.00003
 54 Pd    0.00315    0.00210   -0.00469
 55 Au   -0.01928    0.00455   -0.00720
 56 Pd   -0.00040    0.00968   -0.00237
 57 Pd   -0.00892   -0.00687   -0.01290
 58 Au   -0.00690   -0.00666   -0.00273
 59 Pd    0.00243   -0.00172    0.01138
 60 Pd   -0.00401   -0.00289   -0.00137
 61 Pd   -0.00116    0.00168    0.00551
 62 Pd   -0.00206    0.00569   -0.02135
 63 Pd   -0.00473    0.00980   -0.02676

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.865    55.865   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    260.008   260.008   1.1% |
Hamiltonian:                                38.622     0.179   0.0% |
 Atomic:                                    12.275    10.855   0.0% |
  XC Correction:                             1.419     1.419   0.0% |
 Calculate atomic Hamiltonians:             19.053    19.053   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.105     0.105   0.0% |
 XC 3D grid:                                 6.994     6.994   0.0% |
LCAO initialization:                       291.612     0.389   0.0% |
 LCAO eigensolver:                          14.630     0.007   0.0% |
  Calculate projections:                     0.192     0.192   0.0% |
  DenseAtomicCorrection:                     0.095     0.095   0.0% |
  Distribute overlap matrix:                 4.235     4.235   0.0% |
  Orbital Layouts:                           2.448     2.448   0.0% |
  Potential matrix:                          7.539     7.539   0.0% |
  Sum over cells:                            0.115     0.115   0.0% |
 LCAO to grid:                             273.130   273.130   1.2% |
 Set positions (LCAO WFS):                   3.463     1.755   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.249     1.249   0.0% |
  ST tci:                                    0.369     0.369   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                1.047     1.047   0.0% |
Redistribute:                                0.096     0.096   0.0% |
SCF-cycle:                               22715.819   933.188   4.0% |-|
 Davidson:                               19297.632  3538.584  15.1% |-----|
  Apply H:                                1796.433  1763.265   7.5% |--|
   HMM T:                                   33.168    33.168   0.1% |
  Subspace diag:                          3251.749     0.051   0.0% |
   calc_h_matrix:                         2366.688   595.621   2.5% ||
    Apply H:                              1771.067  1731.549   7.4% |--|
     HMM T:                                 39.518    39.518   0.2% |
   diagonalize:                             60.736    60.736   0.3% |
   rotate_psi:                             824.275   824.275   3.5% ||
  calc. matrices:                         7150.640  3588.962  15.3% |-----|
   Apply H:                               3561.677  3495.778  14.9% |-----|
    HMM T:                                  65.899    65.899   0.3% |
  diagonalize:                            2207.083  2207.083   9.4% |---|
  rotate_psi:                             1353.144  1353.144   5.8% |-|
 Density:                                 1596.148     0.010   0.0% |
  Atomic density matrices:                   3.860     3.860   0.0% |
  Mix:                                     599.857   599.857   2.6% ||
  Multipole moments:                         0.175     0.175   0.0% |
  Pseudo density:                          992.247   992.238   4.2% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              823.767     3.872   0.0% |
  Atomic:                                  189.670   153.121   0.7% |
   XC Correction:                           36.548    36.548   0.2% |
  Calculate atomic Hamiltonians:           467.362   467.362   2.0% ||
  Communicate:                               0.083     0.083   0.0% |
  Poisson:                                   2.056     2.056   0.0% |
  XC 3D grid:                              160.725   160.725   0.7% |
 Orthonormalize:                            65.083     0.003   0.0% |
  calc_s_matrix:                            12.021    12.021   0.1% |
  inverse-cholesky:                          1.049     1.049   0.0% |
  projections:                              34.768    34.768   0.1% |
  rotate_psi_s:                             17.243    17.243   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      93.649    93.649   0.4% |
-------------------------------------------------------------------
Total:                                             23456.718 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 19:25:17 2023
