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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 18:33:55 2023
Arch:   x86_64
Pid:    71802
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.50 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:41:04  -240.057644
iter:   2 18:43:36  -223.581270  -1.33  -1.20
iter:   3 18:46:09  -235.267058  -1.24  -1.27
iter:   4 18:48:39  -212.010843  -0.99  -1.27
iter:   5 18:51:07  -201.759523  -0.86  -1.43
iter:   6 18:53:37  -192.521738  -1.94  -1.74
iter:   7 18:56:07  -188.026652  -1.99  -1.81
iter:   8 18:58:38  -187.012451  -2.49  -1.85
iter:   9 19:01:11  -189.054864  -2.03  -1.92
iter:  10 19:03:45  -186.294365  -2.58  -1.95
iter:  11 19:06:18  -185.630226  -2.98  -2.03
iter:  12 19:08:53  -185.557791  -3.09  -2.15
iter:  13 19:11:28  -185.337038c -3.08  -2.26
iter:  14 19:14:04  -185.295651c -3.46  -2.53
iter:  15 19:16:38  -185.299096c -3.66  -2.59
iter:  16 19:19:08  -185.431210c -3.78  -2.66
iter:  17 19:21:41  -185.204943c -3.83  -2.55
iter:  18 19:24:16  -185.195633c -4.03  -2.91
iter:  19 19:26:49  -185.186353c -4.38  -3.07
iter:  20 19:29:20  -185.183947c -4.98  -3.17
iter:  21 19:31:41  -185.184069c -5.04  -3.25
iter:  22 19:34:02  -185.231429c -4.61  -3.25
iter:  23 19:36:24  -185.182132c -4.84  -2.95
iter:  24 19:38:47  -185.181858c -5.65  -3.41
iter:  25 19:41:33  -185.181625c -5.86  -3.46
iter:  26 19:44:41  -185.181681c -5.53  -3.55
iter:  27 19:47:30  -185.181348c -6.03  -3.70
iter:  28 19:49:51  -185.182866c -5.80  -3.73
iter:  29 19:52:13  -185.181370c -6.14  -3.68
iter:  30 19:54:38  -185.181275c -6.30  -3.74
iter:  31 19:57:04  -185.181518c -6.37  -3.93
iter:  32 19:59:33  -185.181418c -6.48  -4.01c
iter:  33 20:02:16  -185.181230c -6.76  -4.13c
iter:  34 20:04:59  -185.181360c -6.85  -4.22c
iter:  35 20:07:41  -185.181035c -6.99  -4.28c
iter:  36 20:10:25  -185.181106c -7.34  -4.22c
iter:  37 20:13:08  -185.181122c -7.88c -4.49c

Converged after 37 iterations.

Dipole moment: (-31.462053, 1.275917, -0.001982) |e|*Ang

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

Kinetic:       -306.960951
Potential:      +35.132025
External:        +0.000000
XC:             +92.911138
Entropy (-ST):   -3.556736
Local:           -4.484966
--------------------------
Free energy:   -186.959490
Extrapolated:  -185.181122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45564    1.46208
  0   478     -0.44100    1.40260
  0   479     -0.43203    1.36435
  0   480     -0.41641    1.29480

  1   477     -0.38767    1.15877
  1   478     -0.37737    1.10819
  1   479     -0.36480    1.04573
  1   480     -0.34749    0.95925


Fermi level: -0.35565

No gap

Forces in eV/Ang:
  0 Pd   -0.03124    0.08855   -0.03870
  1 Pd    0.08749   -0.11732    0.11745
  2 Pd    0.03767    0.11214   -0.01970
  3 Pd   -0.07216   -0.12885    0.09712
  4 Pd   -0.00813   -0.09441    0.20231
  5 Pd    0.13123    0.11862   -0.12781
  6 Pd    0.07437   -0.00041   -0.18114
  7 Pd   -0.07364    0.24162   -0.10280
  8 Au    0.26948   -0.28100   -0.21163
  9 Pd    0.25918    0.14768   -0.13623
 10 Pd   -0.20558    0.09104   -0.21632
 11 Pd   -0.16887    0.12487   -0.22876
 12 Pd    0.07675    0.04186    0.03378
 13 Au   -0.12742    0.09000    0.63307
 14 Pd   -0.04372   -0.05532   -0.05670
 15 Pd    0.11853    0.03047    0.09128
 16 Pd    0.07525   -0.10491    0.03365
 17 Pd    0.00099    0.05287   -0.06519
 18 Au    0.00339   -0.00895   -0.44842
 19 Pd    0.07655    0.00522   -0.17070
 20 Au    0.23089    0.10768   -0.20750
 21 Pd    0.02433   -0.28303    0.03409
 22 Au   -0.25502    0.04067    0.00762
 23 Pd   -0.14743   -0.09260    0.24319
 24 Pd   -0.08192   -0.13956   -0.04641
 25 Pd   -0.13478    0.07447    0.21296
 26 Au    0.02299   -0.13370    0.22163
 27 Pd    0.07255    0.04034    0.10407
 28 Pd   -0.14030   -0.08690    0.07900
 29 Pd    0.05497    0.03837    0.01001
 30 Pd    0.08487   -0.17244    0.06412
 31 Pd    0.05890    0.05285    0.01078
 32 Pd   -0.04004    0.12493    0.07368
 33 Pd    0.07895   -0.10516    0.11057
 34 Pd    0.04021    0.13289    0.08809
 35 Pd   -0.08603   -0.12219    0.09963
 36 Pd   -0.08070   -0.15695    0.03432
 37 Pd    0.00805    0.12650   -0.13856
 38 Pd    0.00275    0.03230   -0.06472
 39 Pd   -0.07620    0.06605   -0.21712
 40 Au    0.27611    0.11170   -0.23127
 41 Pd   -0.00159    0.01290   -0.10259
 42 Pd   -0.19783   -0.18371   -0.19073
 43 Au   -0.12664    0.38176   -0.23386
 44 Pd    0.07836    0.06945    0.07888
 45 Au   -0.13343   -0.07119    0.77437
 46 Pd   -0.12880    0.14084    0.05705
 47 Pd    0.05872    0.03212    0.09933
 48 Pd   -0.00591   -0.00075    0.04573
 49 Pd   -0.14763    0.06057   -0.07024
 50 Au   -0.09296   -0.16514   -0.42798
 51 Au    0.10371    0.18740   -0.45055
 52 Pd    0.01877   -0.00143    0.05426
 53 Pd    0.11707    0.00808    0.19381
 54 Pd   -0.00477    0.06454    0.06309
 55 Pd    0.02141   -0.14650    0.08017
 56 Pd    0.01571    0.00795   -0.04659
 57 Au   -0.14845   -0.22188   -0.03783
 58 Pd    0.04606   -0.06668   -0.17770
 59 Pd    0.19087    0.00949   -0.05652
 60 Pd   -0.01606   -0.01721   -0.01981
 61 Au    0.01847   -0.00880    0.42907
 62 Pd    0.07216   -0.03553    0.20528
 63 Pd   -0.14222   -0.06619    0.04501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699148    0.008855    9.996130    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129785    2.445640   10.011745    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543568    0.011214    9.998030    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.951349    2.444487   10.009712    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376517    3.267055   12.337064    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.971688    0.830986   12.304052    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.547238    3.276455   12.298719    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113672    0.843286   12.306553    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.566749    1.610148   14.612502    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.984483    4.110388   14.620042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.356771    1.647352   14.612034    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.779206    4.108107   14.610789    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222533    4.918930   16.953876    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783352    2.466372   17.013804    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372957    4.909212   16.944828    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970418    2.460419   16.959626    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.547326    4.904253   10.003365    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958664    7.377403    9.993481    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377668    4.913849    9.955158    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803749    7.372638    9.982930    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.237947    8.202008   12.296083    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798527    5.705565   12.320242    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.351827    8.195307   12.317594    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.943822    5.724608   12.341152    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369137    6.539036   14.629024    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782616    9.017811   14.654961    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.217157    6.539622   14.655828    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640878    9.014398   14.644073    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363299   -0.008690   16.958397    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639120    7.375953   16.951499    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548287   -0.017244   16.956910    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801984    7.377402   16.951575    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.373326    0.012493   10.007368    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803989    2.446856   10.011057    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868764    0.013289   10.008809    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274904    2.445153   10.009963    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694202    3.260801   12.320265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284312    0.831774   12.302976    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215133    3.279726   12.310361    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788473    0.825729   12.295121    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242469    1.649418   14.610538    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633463    4.096910   14.623406    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.682489    1.619877   14.614592    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.108372    4.133796   14.610279    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547636    4.921689   16.958385    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.107693    2.450253   17.027935    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689392    4.928828   16.956203    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.289379    2.460584   16.960431    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214267    4.914669   10.004573    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618859    7.378173    9.992976    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.692976    4.898230    9.957202    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131407    7.390856    9.954945    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541678    8.191097   12.322258    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132743    5.734676   12.336213    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051910    8.197694   12.323141    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635763    5.719218   12.324849    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.053958    6.553788   14.629006    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.456307    8.988176   14.629882    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544407    6.546324   14.615895    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977652    9.011314   14.628013    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.700666   -0.001721   16.948517    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.960412    7.371236   16.993405    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871959   -0.003553   16.971026    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.106814    7.365498   16.954999    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:16:55  -190.694538  -1.78
iter:   2 20:19:31  -214.947488  -1.53  -1.95
iter:   3 20:22:07  -187.437593  -2.11  -1.63
iter:   4 20:24:46  -185.724699  -2.67  -2.25
iter:   5 20:27:23  -185.528658  -3.36  -2.53
iter:   6 20:30:02  -185.470654c -3.43  -2.66
iter:   7 20:32:40  -185.443805c -3.96  -2.73
iter:   8 20:35:19  -185.470402c -3.77  -2.82
iter:   9 20:37:57  -185.400831c -4.20  -2.78
iter:  10 20:40:35  -185.398165c -4.66  -3.10
iter:  11 20:43:12  -185.395513c -5.15  -3.18
iter:  12 20:45:50  -185.392845c -5.11  -3.24
iter:  13 20:48:28  -185.392238c -4.88  -3.33
iter:  14 20:51:06  -185.397201c -5.31  -3.42
iter:  15 20:53:38  -185.392356c -5.32  -3.34
iter:  16 20:56:01  -185.391255c -5.96  -3.44
iter:  17 20:58:24  -185.390759c -5.94  -3.60
iter:  18 21:00:48  -185.390447c -5.91  -3.65
iter:  19 21:03:53  -185.390151c -6.05  -3.73
iter:  20 21:07:07  -185.390958c -6.03  -3.79
iter:  21 21:10:08  -185.390086c -6.26  -3.79
iter:  22 21:12:46  -185.390350c -6.26  -3.82
iter:  23 21:15:24  -185.390099c -6.45  -4.01c
iter:  24 21:18:00  -185.390157c -6.77  -4.11c
iter:  25 21:20:36  -185.390171c -7.12  -4.17c
iter:  26 21:23:12  -185.390469c -7.06  -4.21c
iter:  27 21:25:48  -185.390124c -6.89  -4.17c
iter:  28 21:28:24  -185.390368c -7.06  -4.11c
iter:  29 21:31:00  -185.390314c -7.37  -4.39c
iter:  30 21:33:36  -185.390388c -7.74c -4.47c

Converged after 30 iterations.

Dipole moment: (-33.127478, 1.183354, -0.008462) |e|*Ang

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

Kinetic:       -322.329602
Potential:      +48.402709
External:        +0.000000
XC:             +94.779431
Entropy (-ST):   -3.559518
Local:           -4.463167
--------------------------
Free energy:   -187.170147
Extrapolated:  -185.390388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46492    1.47490
  0   478     -0.44784    1.40614
  0   479     -0.43740    1.36164
  0   480     -0.42009    1.28421

  1   477     -0.39483    1.16443
  1   478     -0.38181    1.10049
  1   479     -0.36855    1.03453
  1   480     -0.35457    0.96468


Fermi level: -0.36164

No gap

Forces in eV/Ang:
  0 Pd    0.01049    0.02136   -0.04278
  1 Pd    0.01093   -0.03578    0.02081
  2 Pd   -0.00415    0.06039   -0.05871
  3 Pd    0.02715   -0.02246    0.02436
  4 Pd   -0.00101    0.02964   -0.09777
  5 Pd    0.04920    0.01830   -0.10518
  6 Pd    0.01552    0.00609   -0.00777
  7 Pd   -0.00642    0.00269   -0.03181
  8 Au   -0.17325    0.15528    0.11457
  9 Pd   -0.06290   -0.03100    0.00865
 10 Pd    0.18281    0.02167    0.05772
 11 Pd    0.00902   -0.10409    0.05392
 12 Pd    0.00517   -0.03846    0.03512
 13 Au    0.03041   -0.02439    0.17926
 14 Pd    0.00787    0.00532   -0.03239
 15 Pd   -0.04111    0.00098   -0.00616
 16 Pd   -0.00104   -0.00241    0.04104
 17 Pd    0.01499   -0.00020   -0.01607
 18 Au   -0.01527   -0.03156   -0.16419
 19 Pd   -0.00512    0.01229   -0.03338
 20 Au   -0.09369    0.00871    0.07521
 21 Pd   -0.04027    0.00024   -0.08996
 22 Au    0.11605   -0.03750   -0.05759
 23 Pd    0.03107   -0.06632   -0.07443
 24 Pd   -0.02171    0.04795    0.05147
 25 Pd    0.01376   -0.05740   -0.01778
 26 Au   -0.02140    0.08124   -0.02329
 27 Pd   -0.02234   -0.08540    0.01041
 28 Pd   -0.01549    0.00690    0.03008
 29 Pd    0.03726    0.01446    0.04987
 30 Pd    0.02707   -0.02814    0.06310
 31 Pd   -0.00385    0.00048    0.03151
 32 Pd   -0.02747    0.02971    0.00114
 33 Pd   -0.00440    0.00858    0.05621
 34 Pd    0.03266    0.04208    0.03427
 35 Pd   -0.02906   -0.03732    0.01789
 36 Pd   -0.01920    0.02118   -0.07810
 37 Pd   -0.04231    0.01302   -0.12042
 38 Pd   -0.01643    0.01056   -0.06072
 39 Pd    0.01405   -0.00670   -0.00305
 40 Au   -0.20054   -0.01022    0.10786
 41 Pd   -0.01377   -0.01246    0.00421
 42 Pd    0.17781    0.05498    0.05885
 43 Au    0.07284   -0.24911    0.17437
 44 Pd   -0.01019   -0.02158   -0.02926
 45 Au    0.03179    0.01190    0.16680
 46 Pd   -0.03714    0.03841    0.01567
 47 Pd   -0.02048    0.02340    0.02738
 48 Pd   -0.01240   -0.00069    0.01849
 49 Pd    0.02033   -0.00981   -0.06516
 50 Au    0.02439   -0.01586   -0.15270
 51 Au   -0.01705    0.01618   -0.17962
 52 Pd   -0.07967    0.02676   -0.05232
 53 Pd   -0.05467    0.07863   -0.26044
 54 Pd    0.06279   -0.03740   -0.10397
 55 Pd    0.08119   -0.05173   -0.03982
 56 Pd   -0.08470    0.04480   -0.00959
 57 Au    0.09133    0.11368    0.06474
 58 Pd    0.11544    0.08399    0.11096
 59 Pd   -0.04239   -0.07637    0.09448
 60 Pd   -0.01807    0.00653    0.02559
 61 Au   -0.01155   -0.00251    0.18415
 62 Pd   -0.02014    0.02288    0.00522
 63 Pd   -0.03407   -0.04431    0.01685

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699596    0.012568    9.991245    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132461    2.439991   10.015936    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543857    0.019168    9.991941    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.952669    2.439925   10.013876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376268    3.268208   12.331251    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978902    0.834954   12.291441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550120    3.277042   12.294628    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111691    0.847995   12.301559    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.554811    1.620122   14.619782    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.983118    4.110082   14.618379    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370818    1.651141   14.613683    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776978    4.100253   14.611839    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224450    4.915950   16.957923    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783974    2.465649   17.042938    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372920    4.908713   16.940626    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968590    2.461076   16.960706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548609    4.902088   10.007987    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.960145    7.378357    9.990714    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.376241    4.910606    9.930892    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.804658    7.373933    9.976533    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233058    8.204839   12.299599    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795046    5.700380   12.312095    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.358452    8.192398   12.312117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944139    5.716436   12.338368    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365512    6.541144   14.633190    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.781478    9.013583   14.657146    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.215492    6.545086   14.657635    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640034    9.006811   14.647003    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359206   -0.009616   16.962785    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643765    7.378069   16.956547    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552489   -0.023162   16.964244    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802693    7.378421   16.954847    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369910    0.017690   10.008835    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805012    2.445758   10.018574    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872690    0.019839   10.013773    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270487    2.439264   10.013541    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.690844    3.259978   12.313279    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280333    0.835372   12.288681    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213581    3.281350   12.303248    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788442    0.826292   12.290828    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227991    1.650477   14.616801    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632091    4.095932   14.621929    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696191    1.621858   14.616822    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.113146    4.116526   14.622982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548084    4.920862   16.956983    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.108339    2.450104   17.058454    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.683400    4.935166   16.958782    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288462    2.463457   16.964930    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212949    4.914588   10.007218    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618126    7.378331    9.985328    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.693645    4.893644    9.934433    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131653    7.395882    9.929135    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534253    8.193681   12.318154    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.129565    5.742494   12.314379    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057946    8.195234   12.314162    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644076    5.711476   12.322441    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045986    6.558303   14.627214    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.462483    8.995180   14.635500    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556513    6.553289   14.623448    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977030    9.004040   14.636188    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.698608   -0.001400   16.950649    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.959625    7.370829   17.019261    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871323   -0.001975   16.975313    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.100874    7.359958   16.957471    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:37:27  -186.919684  -2.47
iter:   2 21:40:06  -194.512965  -2.13  -2.23
iter:   3 21:42:44  -186.039471  -2.55  -1.89
iter:   4 21:45:24  -185.496792  -3.34  -2.51
iter:   5 21:48:02  -185.460566  -3.98  -2.95
iter:   6 21:50:41  -185.451215c -4.35  -3.08
iter:   7 21:53:21  -185.447866c -5.04  -3.20
iter:   8 21:56:01  -185.446140c -4.81  -3.32
iter:   9 21:58:41  -185.444283c -5.17  -3.43
iter:  10 22:01:20  -185.445166c -5.74  -3.58
iter:  11 22:04:03  -185.443925c -5.80  -3.56
iter:  12 22:06:27  -185.443794c -5.66  -3.75
iter:  13 22:08:52  -185.443810c -6.14  -3.92
iter:  14 22:11:16  -185.443828c -6.50  -4.00
iter:  15 22:13:41  -185.443477c -6.59  -4.09c
iter:  16 22:16:29  -185.443860c -6.38  -4.02c
iter:  17 22:19:48  -185.443361c -6.67  -4.11c
iter:  18 22:23:05  -185.443348c -7.14  -4.34c
iter:  19 22:25:48  -185.443344c -7.41c -4.48c

Converged after 19 iterations.

Dipole moment: (-32.481715, 0.195604, -0.011758) |e|*Ang

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

Kinetic:       -326.887909
Potential:      +52.093839
External:        +0.000000
XC:             +95.660877
Entropy (-ST):   -3.559261
Local:           -4.530521
--------------------------
Free energy:   -187.222975
Extrapolated:  -185.443344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47182    1.48090
  0   478     -0.45399    1.40951
  0   479     -0.44238    1.36005
  0   480     -0.42522    1.28320

  1   477     -0.40087    1.16784
  1   478     -0.38585    1.09403
  1   479     -0.37356    1.03283
  1   480     -0.35978    0.96400


Fermi level: -0.36699

No gap

Forces in eV/Ang:
  0 Pd    0.02272   -0.01770   -0.05751
  1 Pd   -0.00994    0.01483   -0.03596
  2 Pd   -0.01571   -0.01854   -0.05069
  3 Pd    0.02952    0.03260   -0.05446
  4 Pd    0.00552    0.04941   -0.07979
  5 Pd   -0.02753   -0.02674    0.08396
  6 Pd   -0.03609    0.01061    0.05885
  7 Pd    0.01873   -0.04759    0.02708
  8 Au   -0.00261    0.01299    0.07756
  9 Pd   -0.05733   -0.04957    0.01250
 10 Pd    0.01886   -0.01598    0.07772
 11 Pd    0.03867   -0.03022    0.06975
 12 Pd   -0.01848   -0.01585    0.01318
 13 Au    0.01875   -0.02393    0.11551
 14 Pd    0.01911    0.00455   -0.00972
 15 Pd   -0.03480   -0.00965   -0.01447
 16 Pd   -0.01117    0.01456   -0.01527
 17 Pd    0.00826   -0.00659   -0.00461
 18 Au   -0.00841   -0.00974   -0.10857
 19 Pd    0.00031    0.01417   -0.01783
 20 Au   -0.01952   -0.01652    0.01590
 21 Pd   -0.02340    0.04146   -0.04476
 22 Au    0.02681   -0.01410   -0.01659
 23 Pd    0.04313    0.01025   -0.08324
 24 Pd    0.01733    0.03286    0.03287
 25 Pd    0.02282   -0.00799   -0.03187
 26 Au   -0.05113   -0.01616   -0.05270
 27 Pd   -0.01038    0.05253   -0.04524
 28 Pd    0.01995    0.02723    0.01893
 29 Pd   -0.00649   -0.00760    0.06814
 30 Pd   -0.00916    0.01875    0.03441
 31 Pd   -0.00765   -0.01643    0.04358
 32 Pd    0.00631   -0.01715   -0.05794
 33 Pd   -0.02069    0.02905   -0.02170
 34 Pd   -0.00351   -0.02018   -0.04214
 35 Pd    0.00424    0.02626   -0.06559
 36 Pd    0.03139    0.06649   -0.02801
 37 Pd   -0.01097   -0.04007    0.08438
 38 Pd   -0.01006   -0.00145    0.02899
 39 Pd    0.02053   -0.02088    0.06004
 40 Au   -0.00330   -0.01206    0.07742
 41 Pd   -0.00429   -0.02768    0.01245
 42 Pd    0.00700    0.02397    0.06583
 43 Au    0.01062   -0.01724    0.04782
 44 Pd   -0.02387   -0.02397   -0.00522
 45 Au    0.01884    0.00685    0.11900
 46 Pd    0.00003   -0.01292    0.00426
 47 Pd   -0.00954    0.00642   -0.00370
 48 Pd    0.00258    0.01128   -0.01858
 49 Pd    0.01360   -0.00837   -0.02000
 50 Au    0.01615   -0.00271   -0.10975
 51 Au   -0.01374    0.00742   -0.14035
 52 Pd   -0.00669   -0.00498   -0.04073
 53 Pd   -0.03203   -0.00367   -0.08007
 54 Pd    0.01360   -0.02093   -0.06936
 55 Pd    0.02081    0.01992   -0.05716
 56 Pd    0.04887   -0.03077   -0.04097
 57 Au    0.02670    0.03846    0.03506
 58 Pd   -0.02030    0.00658    0.05125
 59 Pd   -0.02466    0.01191    0.02935
 60 Pd   -0.00171    0.01926    0.02511
 61 Au   -0.01284    0.00144    0.13633
 62 Pd   -0.02552    0.01619    0.01473
 63 Pd    0.00851   -0.01219    0.00854

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702664    0.012419    9.980980    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132910    2.438694   10.013714    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542113    0.020925    9.982221    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.956747    2.441444   10.008965    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376854    3.274765   12.319305    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979249    0.833902   12.296471    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.546993    3.278743   12.299553    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112845    0.845319   12.302326    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.551224    1.624187   14.631996    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976593    4.104262   14.618363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.378011    1.651277   14.623430    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.780049    4.093617   14.620144    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223325    4.912792   16.961734    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785872    2.462726   17.076045    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375194    4.908711   16.937052    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963909    2.460267   16.959869    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548194    4.902365   10.008163    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961926    7.378260    9.988401    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.374495    4.907797    9.902207    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805657    7.376471    9.970060    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.229952    8.204606   12.301784    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790513    5.701707   12.302681    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363134    8.189502   12.307520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949086    5.713595   12.327569    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365698    6.545528   14.639154    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783111    9.011194   14.655307    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.207953    6.544282   14.652850    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.638780    9.010971   14.642866    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359118   -0.006939   16.967861    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.645306    7.378236   16.968124    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553691   -0.024444   16.972609    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802388    7.377009   16.962303    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368989    0.018529   10.002104    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803212    2.448475   10.019698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874217    0.020912   10.010828    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268510    2.439388   10.006875    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.693076    3.267549   12.306661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.277160    0.832395   12.292955    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.211551    3.282097   12.303631    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790673    0.824169   12.295565    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.223249    1.650110   14.628410    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630894    4.091821   14.622233    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701671    1.624649   14.625385    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.115750    4.109438   14.633337    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545594    4.917737   16.956237    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.110215    2.450453   17.093676    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.679849    4.937197   16.960905    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287190    2.465821   16.967113    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.212683    4.916088   10.006169    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618582    7.377700    9.978749    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.695460    4.890066    9.906389    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130644    7.400459    9.895421    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530239    8.194116   12.311200    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.124664    5.745460   12.295346    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062399    8.191777   12.301239    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650697    5.709748   12.314173    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049298    6.556128   14.620497    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.467734    9.001861   14.642459    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559358    6.556735   14.632437    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974789    9.002564   14.643346    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697359    0.001244   16.954861    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.957664    7.370783   17.052289    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868090    0.000663   16.980696    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.098406    7.355394   16.960044    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:29:42  -186.413939  -2.51
iter:   2 22:32:18  -185.973663  -2.55  -2.29
iter:   3 22:34:55  -186.127234c -3.30  -2.57
iter:   4 22:37:32  -185.496648  -3.77  -2.40
iter:   5 22:40:08  -185.484066  -4.59  -2.99
iter:   6 22:42:46  -185.476702c -4.49  -3.15
iter:   7 22:45:24  -185.475003c -4.91  -3.32
iter:   8 22:48:00  -185.474185c -5.22  -3.45
iter:   9 22:50:38  -185.474450c -5.79  -3.53
iter:  10 22:53:15  -185.476564c -5.37  -3.58
iter:  11 22:55:52  -185.475856c -5.46  -3.43
iter:  12 22:58:26  -185.473665c -5.81  -3.60
iter:  13 23:01:02  -185.473603c -6.33  -3.91
iter:  14 23:03:39  -185.473391c -6.67  -3.97
iter:  15 23:06:14  -185.473460c -6.55  -4.04c
iter:  16 23:08:49  -185.473044c -6.52  -4.11c
iter:  17 23:11:25  -185.473356c -6.83  -4.09c
iter:  18 23:14:00  -185.473065c -7.01  -4.18c
iter:  19 23:16:35  -185.473071c -7.39  -4.37c
iter:  20 23:19:11  -185.473011c -7.19  -4.42c
iter:  21 23:21:47  -185.473053c -7.36  -4.51c
iter:  22 23:24:22  -185.472982c -7.68c -4.59c

Converged after 22 iterations.

Dipole moment: (-32.988117, -0.390718, -0.013244) |e|*Ang

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

Kinetic:       -333.998538
Potential:      +57.999507
External:        +0.000000
XC:             +96.849119
Entropy (-ST):   -3.553896
Local:           -4.546123
--------------------------
Free energy:   -187.249931
Extrapolated:  -185.472982

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47603    1.48316
  0   478     -0.45822    1.41204
  0   479     -0.44509    1.35611
  0   480     -0.42946    1.28605

  1   477     -0.40367    1.16382
  1   478     -0.38765    1.08500
  1   479     -0.37591    1.02649
  1   480     -0.36303    0.96214


Fermi level: -0.37061

No gap

Forces in eV/Ang:
  0 Pd    0.00256   -0.00929   -0.00747
  1 Pd   -0.00041    0.02146   -0.01765
  2 Pd    0.00761   -0.02553    0.00240
  3 Pd   -0.00601    0.01407   -0.02071
  4 Pd   -0.00499    0.01294   -0.00511
  5 Pd   -0.01783    0.00155    0.04612
  6 Pd   -0.02218   -0.00905    0.03095
  7 Pd    0.00244   -0.01137    0.02347
  8 Au    0.01363   -0.04209    0.04258
  9 Pd    0.01906    0.00676   -0.01909
 10 Pd   -0.02955    0.01633    0.04927
 11 Pd   -0.01194   -0.00297    0.03098
 12 Pd   -0.01428    0.00541   -0.00302
 13 Au   -0.00948   -0.00299    0.04932
 14 Pd   -0.00245   -0.00729    0.00014
 15 Pd    0.00722   -0.00317    0.02147
 16 Pd   -0.01381    0.01582   -0.04117
 17 Pd   -0.00442   -0.00903   -0.01476
 18 Au    0.01017    0.02711   -0.05564
 19 Pd    0.00290   -0.00312   -0.02228
 20 Au    0.04197   -0.02323   -0.05089
 21 Pd   -0.00794    0.00935   -0.02455
 22 Au   -0.04425    0.01772    0.01197
 23 Pd    0.00656    0.02984   -0.01911
 24 Pd   -0.03275   -0.00398    0.02469
 25 Pd    0.00204    0.02178    0.01648
 26 Au    0.03530   -0.03355    0.00095
 27 Pd    0.02549    0.00448    0.00308
 28 Pd    0.00704    0.00884    0.01340
 29 Pd   -0.02689   -0.00831   -0.02241
 30 Pd   -0.01851    0.01022    0.01237
 31 Pd   -0.00535   -0.00475    0.02095
 32 Pd    0.00513   -0.00836   -0.02434
 33 Pd   -0.00525    0.00975   -0.02126
 34 Pd   -0.00781   -0.01667   -0.03010
 35 Pd    0.01184    0.01956   -0.02180
 36 Pd    0.01947    0.02023   -0.01142
 37 Pd    0.02964   -0.01058    0.06559
 38 Pd    0.01095   -0.01331    0.04346
 39 Pd   -0.00789    0.00151    0.03420
 40 Au    0.05637    0.00801    0.04627
 41 Pd    0.01372    0.00989   -0.00373
 42 Pd   -0.02933    0.00552    0.04676
 43 Au   -0.03794    0.05723   -0.01803
 44 Pd   -0.00448   -0.00314    0.02556
 45 Au   -0.00931    0.00165    0.05001
 46 Pd    0.00319   -0.02621   -0.00447
 47 Pd    0.00991   -0.00053    0.01702
 48 Pd    0.00710    0.01192   -0.02781
 49 Pd    0.00817   -0.00529   -0.01004
 50 Au    0.00359    0.01915   -0.05873
 51 Au   -0.00139   -0.01411   -0.07126
 52 Pd    0.00952   -0.04353   -0.02352
 53 Pd    0.01875   -0.01292   -0.01205
 54 Pd    0.00883    0.00535   -0.03412
 55 Pd   -0.01904    0.02465   -0.05098
 56 Pd    0.02288   -0.00370   -0.02775
 57 Au   -0.03844   -0.05104   -0.01344
 58 Pd   -0.01761   -0.01651   -0.01105
 59 Pd    0.01273    0.00030    0.02892
 60 Pd    0.00363    0.00353    0.01823
 61 Au   -0.00649    0.00506    0.04030
 62 Pd   -0.00195   -0.00680    0.04485
 63 Pd    0.01292    0.00715   -0.00011

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703934    0.012023    9.976113    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133600    2.439898   10.011758    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542757    0.019908    9.978494    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.957376    2.442647   10.005932    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.376259    3.278583   12.313841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978713    0.834802   12.300756    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543882    3.278090   12.304096    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113007    0.844118   12.304483    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.548686    1.622434   14.643057    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976933    4.103496   14.615440    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379777    1.654474   14.633271    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.778756    4.089301   14.626974    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221531    4.911894   16.963333    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785350    2.461298   17.098284    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375462    4.907636   16.935100    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963110    2.459778   16.962793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546472    4.904119   10.003794    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.962165    7.377204    9.985124    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375060    4.909934    9.881334    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806470    7.377023    9.963843    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.233354    8.202025   12.296537    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.787329    5.702208   12.294735    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.360309    8.190373   12.306520    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951458    5.714852   12.321254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.360371    6.546794   14.645194    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.783629    9.012355   14.657471    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210421    6.541110   14.652044    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.641649    9.010530   14.642938    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359097   -0.005222   16.972066    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643214    7.377673   16.969308    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552509   -0.024790   16.978307    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801711    7.376228   16.967904    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368578    0.018871    9.997414    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802239    2.450299   10.018991    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.874550    0.020535   10.007228    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268530    2.440628   10.003093    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.695471    3.272145   12.301522    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279335    0.831048   12.299270    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212119    3.280869   12.307813    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790223    0.823929   12.300488    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.225572    1.651284   14.639568    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632102    4.091867   14.621505    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702938    1.626826   14.634718    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.112635    4.110429   14.637134    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544399    4.916232   16.959084    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109724    2.450799   17.116766    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.677912    4.935689   16.961463    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287918    2.467083   16.971100    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213237    4.918071   10.002772    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.619766    7.376800    9.973738    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696681    4.890721    9.885637    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130161    7.400839    9.870741    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528512    8.188974   12.305081    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125024    5.746540   12.282840    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.066356    8.190912   12.290852    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.651975    5.710745   12.304404    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051082    6.556291   14.614588    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.465614    8.998674   14.643918    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560886    6.557290   14.635397    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.975604    9.000260   14.651357    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697004    0.002491   16.959003    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.956055    7.371363   17.072599    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866770    0.000854   16.989120    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.098096    7.353802   16.961294    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:28:05  -186.046060  -2.78
iter:   2 23:30:37  -185.980702  -2.76  -2.41
iter:   3 23:33:09  -186.234236c -3.24  -2.53
iter:   4 23:35:41  -185.498101  -3.79  -2.38
iter:   5 23:38:13  -185.490806  -4.74  -3.10
iter:   6 23:40:43  -185.485717c -4.71  -3.25
iter:   7 23:43:07  -185.484128c -5.04  -3.42
iter:   8 23:45:25  -185.483704c -5.56  -3.58
iter:   9 23:47:42  -185.484722c -5.93  -3.65
iter:  10 23:50:00  -185.484352c -5.84  -3.65
iter:  11 23:52:36  -185.483631c -5.85  -3.55
iter:  12 23:55:48  -185.483444c -6.13  -3.85
iter:  13 23:59:05  -185.483369c -6.46  -3.99
iter:  14 00:01:49  -185.483258c -6.88  -4.03c
iter:  15 00:04:26  -185.483477c -6.77  -4.10c
iter:  16 00:07:03  -185.483103c -6.48  -4.07c
iter:  17 00:09:40  -185.483062c -6.60  -3.90
iter:  18 00:12:19  -185.483022c -6.99  -4.33c
iter:  19 00:14:57  -185.483011c -7.53c -4.44c

Converged after 19 iterations.

Dipole moment: (-33.263584, -0.592537, -0.012152) |e|*Ang

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

Kinetic:       -340.045696
Potential:      +63.089602
External:        +0.000000
XC:             +97.804508
Entropy (-ST):   -3.549294
Local:           -4.556777
--------------------------
Free energy:   -187.257658
Extrapolated:  -185.483011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47923    1.48094
  0   478     -0.46178    1.41111
  0   479     -0.44818    1.35306
  0   480     -0.43363    1.28784

  1   477     -0.40697    1.16147
  1   478     -0.39071    1.08141
  1   479     -0.37900    1.02303
  1   480     -0.36724    0.96427


Fermi level: -0.37439

No gap

Forces in eV/Ang:
  0 Pd   -0.00840    0.00495    0.01895
  1 Pd    0.00136    0.00984   -0.00415
  2 Pd    0.01034   -0.00792    0.01832
  3 Pd   -0.01560    0.01025    0.00457
  4 Pd   -0.00336    0.00187    0.01174
  5 Pd   -0.01405    0.01334    0.03416
  6 Pd   -0.00178   -0.01227    0.01531
  7 Pd    0.00705   -0.00389    0.02129
  8 Au    0.01910   -0.01823   -0.00014
  9 Pd    0.00330    0.01631   -0.02287
 10 Pd   -0.02997    0.00620    0.00960
 11 Pd   -0.00852    0.02361   -0.01174
 12 Pd   -0.01262    0.00943   -0.00399
 13 Au   -0.00644    0.00804    0.00217
 14 Pd   -0.01523   -0.00313    0.00982
 15 Pd    0.01160    0.00813    0.03220
 16 Pd    0.00557   -0.00220   -0.03155
 17 Pd   -0.00930    0.00278   -0.01596
 18 Au    0.00639    0.01209    0.00167
 19 Pd   -0.00630    0.00324   -0.01260
 20 Au    0.01050   -0.00590   -0.00736
 21 Pd   -0.00578   -0.00236    0.01913
 22 Au   -0.01245    0.01659    0.02896
 23 Pd    0.00024    0.00747   -0.00165
 24 Pd    0.00002   -0.00436   -0.00038
 25 Pd    0.00869   -0.01586   -0.00155
 26 Au   -0.00461   -0.01307   -0.02205
 27 Pd    0.00622   -0.00383   -0.00811
 28 Pd    0.00161   -0.01259    0.00614
 29 Pd   -0.01552   -0.00773   -0.03793
 30 Pd   -0.01554   -0.00048    0.00953
 31 Pd   -0.00480   -0.00511   -0.00800
 32 Pd    0.01097    0.00719    0.00098
 33 Pd    0.00521   -0.00118   -0.00450
 34 Pd   -0.00720   -0.00175    0.00389
 35 Pd    0.01034    0.00621    0.01385
 36 Pd    0.00356    0.00352   -0.00635
 37 Pd    0.01032    0.00896    0.03916
 38 Pd    0.01004   -0.01608    0.03063
 39 Pd    0.00601    0.01155    0.02299
 40 Au    0.02519   -0.01864    0.00665
 41 Pd    0.00723    0.02037   -0.02233
 42 Pd   -0.02356    0.00528    0.01271
 43 Au   -0.00647    0.04873   -0.03883
 44 Pd    0.00223    0.00447    0.01373
 45 Au   -0.00516    0.00790   -0.00299
 46 Pd    0.00695   -0.01017   -0.00390
 47 Pd    0.00727    0.00201    0.03205
 48 Pd    0.00559   -0.01365   -0.02091
 49 Pd    0.01174    0.00279   -0.02388
 50 Au   -0.00842    0.00835   -0.00368
 51 Au    0.00739   -0.00337   -0.00836
 52 Pd    0.00081   -0.01790   -0.01045
 53 Pd    0.01821   -0.01929    0.01701
 54 Pd    0.01341    0.01565   -0.01832
 55 Pd   -0.01621    0.00009   -0.03051
 56 Pd    0.01457   -0.00690   -0.02592
 57 Au   -0.00635   -0.02052   -0.03239
 58 Pd   -0.01620   -0.02906   -0.02797
 59 Pd   -0.00320   -0.00226    0.01093
 60 Pd    0.00777   -0.00907    0.01653
 61 Au   -0.00199   -0.00538   -0.02109
 62 Pd   -0.00360   -0.01937    0.02777
 63 Pd    0.00255    0.00723   -0.00648

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703260    0.012543    9.977348    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.133823    2.441146   10.010967    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543975    0.019050    9.979724    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.955919    2.444021   10.006017    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375785    3.279646   12.313585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977150    0.836431   12.304865    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543203    3.276619   12.306700    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113881    0.843235   12.307185    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.549208    1.621253   14.645612    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976736    4.104910   14.612582    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377867    1.655695   14.636442    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777818    4.090615   14.627241    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.219757    4.912576   16.963273    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784843    2.461762   17.102184    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373856    4.907204   16.935809    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963956    2.460600   16.966783    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546748    4.904248    9.999706    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.961220    7.377295    9.982786    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.375793    4.911488    9.877946    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.805760    7.377534    9.961464    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.234308    8.200875   12.295526    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.785935    5.702338   12.295162    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.359371    8.192153   12.309347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952182    5.715646   12.319420    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359514    6.546907   14.646416    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784925    9.010333   14.657296    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.210159    6.539731   14.649038    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642603    9.009494   14.641976    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.359352   -0.006258   16.973485    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.641259    7.376741   16.965404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550604   -0.024854   16.980536    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800970    7.375470   16.968009    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369660    0.019764    9.996734    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802571    2.450609   10.018550    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873913    0.020356   10.007207    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269654    2.441461   10.004085    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696230    3.273540   12.299542    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280617    0.831794   12.304196    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213262    3.278865   12.311691    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790996    0.825101   12.304093    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.227391    1.649161   14.642898    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633044    4.094123   14.618988    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.701649    1.628274   14.638144    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.111953    4.114338   14.634508    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544327    4.916316   16.960843    ( 0.0000,  0.0000,  0.0000)
  45 Au     5.109383    2.451899   17.119975    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.678352    4.934341   16.961121    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.288684    2.467595   16.975406    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213899    4.916818    9.999912    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.621568    7.376855    9.969971    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696149    4.891885    9.881697    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.130717    7.400377    9.865546    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527883    8.186281   12.302603    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126732    5.744930   12.281212    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.068843    8.192289   12.286529    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.650734    5.710795   12.299113    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052524    6.555776   14.610731    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.465221    8.996702   14.640838    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559860    6.554598   14.633466    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974920    8.999212   14.654422    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.697755    0.001701   16.961686    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.955498    7.370837   17.073808    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.865968   -0.001162   16.993379    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.098318    7.354220   16.960786    ( 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 00:18:47  -185.530917  -3.65
iter:   2 00:21:25  -185.986961  -3.60  -2.97
iter:   3 00:24:03  -185.494147  -3.91  -2.47
iter:   4 00:26:40  -185.488227  -5.03  -3.31
iter:   5 00:29:21  -185.487909c -5.59  -3.65
iter:   6 00:32:00  -185.487251c -5.69  -3.73
iter:   7 00:34:39  -185.487220c -5.91  -3.89
iter:   8 00:37:14  -185.487009c -6.42  -4.03c
iter:   9 00:39:49  -185.487520c -6.52  -4.09c
iter:  10 00:42:25  -185.486884c -6.58  -4.03c
iter:  11 00:45:01  -185.487030c -6.81  -4.27c
iter:  12 00:47:41  -185.486928c -7.14  -4.40c
iter:  13 00:50:18  -185.486952c -7.49c -4.48c

Converged after 13 iterations.

Dipole moment: (-33.379876, -0.461494, -0.011496) |e|*Ang

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

Kinetic:       -340.649072
Potential:      +63.527853
External:        +0.000000
XC:             +97.960219
Entropy (-ST):   -3.546937
Local:           -4.552484
--------------------------
Free energy:   -187.260421
Extrapolated:  -185.486952

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.48020    1.48100
  0   478     -0.46243    1.40984
  0   479     -0.44922    1.35342
  0   480     -0.43487    1.28912

  1   477     -0.40765    1.16013
  1   478     -0.39160    1.08109
  1   479     -0.37984    1.02246
  1   480     -0.36834    0.96496


Fermi level: -0.37535

No gap

Forces in eV/Ang:
  0 Pd   -0.00317    0.00301    0.02805
  1 Pd   -0.00098   -0.00221    0.00554
  2 Pd    0.00271    0.00121    0.02351
  3 Pd   -0.00158   -0.00038    0.01615
  4 Pd    0.00921   -0.01401    0.00810
  5 Pd    0.01001   -0.00013   -0.00859
  6 Pd    0.00494   -0.00187   -0.01972
  7 Pd   -0.00111    0.00919    0.00452
  8 Au    0.00050    0.00131    0.01973
  9 Pd    0.00189   -0.00360    0.01320
 10 Pd   -0.00576    0.00001    0.00219
 11 Pd    0.00202   -0.00131   -0.00944
 12 Pd    0.00267    0.00300   -0.01630
 13 Au    0.00305    0.00103   -0.02199
 14 Pd   -0.01068   -0.00369    0.00517
 15 Pd    0.00104    0.00132    0.00612
 16 Pd    0.00265   -0.00726   -0.00733
 17 Pd    0.00580    0.01003    0.00251
 18 Au    0.00898    0.00230    0.01775
 19 Pd   -0.00485    0.00421    0.01635
 20 Au    0.01374   -0.00447   -0.02632
 21 Pd    0.00590   -0.00646   -0.00698
 22 Au   -0.00978   -0.00031   -0.00364
 23 Pd   -0.00304    0.00430   -0.00711
 24 Pd    0.00443   -0.00794   -0.00776
 25 Pd   -0.00165    0.00906    0.01381
 26 Au    0.00310   -0.00932   -0.00064
 27 Pd    0.00399    0.00137    0.00650
 28 Pd   -0.00020   -0.01202   -0.01307
 29 Pd   -0.00113   -0.00637   -0.03693
 30 Pd   -0.00135    0.00040   -0.00744
 31 Pd    0.00093   -0.00247   -0.01486
 32 Pd    0.00624    0.01246    0.01618
 33 Pd    0.00101   -0.00001    0.01111
 34 Pd   -0.00313    0.00499    0.02036
 35 Pd    0.00365   -0.00391    0.01890
 36 Pd    0.00171   -0.01185    0.00646
 37 Pd    0.00001    0.00167   -0.00334
 38 Pd   -0.00912    0.00312   -0.00211
 39 Pd   -0.00367    0.01630   -0.00842
 40 Au    0.00163    0.00433    0.02912
 41 Pd   -0.00518   -0.00332    0.00891
 42 Pd    0.00069    0.00242    0.00188
 43 Au    0.00091   -0.00381   -0.00541
 44 Pd   -0.00195    0.00128   -0.00571
 45 Au    0.00025    0.00553   -0.02942
 46 Pd   -0.00022    0.00100   -0.01550
 47 Pd   -0.00503    0.00497    0.00536
 48 Pd   -0.00803   -0.01174    0.00083
 49 Pd    0.00045    0.00771   -0.00692
 50 Au    0.00245    0.00664    0.00183
 51 Au    0.00209   -0.00316    0.00084
 52 Pd    0.01504    0.00396   -0.00208
 53 Pd    0.00190   -0.00676   -0.00253
 54 Pd   -0.01442    0.00318   -0.00486
 55 Pd   -0.00571    0.00566   -0.01145
 56 Pd   -0.01307    0.00508   -0.00514
 57 Au   -0.00280   -0.00041   -0.00041
 58 Pd   -0.00175   -0.00248   -0.01178
 59 Pd   -0.00055    0.00493    0.00307
 60 Pd    0.00530   -0.00662    0.00269
 61 Au   -0.00430   -0.00365   -0.02560
 62 Pd   -0.00794   -0.00991   -0.00022
 63 Pd   -0.00553    0.00591   -0.01448

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.356    48.356   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    254.482   254.482   1.1% |
Hamiltonian:                                28.992     0.120   0.0% |
 Atomic:                                     3.942     1.645   0.0% |
  XC Correction:                             2.298     2.298   0.0% |
 Calculate atomic Hamiltonians:             18.025    18.025   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 6.844     6.844   0.0% |
LCAO initialization:                       261.227     0.519   0.0% |
 LCAO eigensolver:                          12.006     0.003   0.0% |
  Calculate projections:                     0.145     0.145   0.0% |
  DenseAtomicCorrection:                     0.129     0.129   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           1.338     1.338   0.0% |
  Potential matrix:                         10.302    10.302   0.0% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             245.916   245.916   1.1% |
 Set positions (LCAO WFS):                   2.786     0.627   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.517     1.517   0.0% |
  ST tci:                                    0.505     0.505   0.0% |
  mktci:                                     0.132     0.132   0.0% |
PWDescriptor:                                0.710     0.710   0.0% |
Redistribute:                                0.067     0.067   0.0% |
SCF-cycle:                               21934.579   878.591   3.9% |-|
 Davidson:                               19075.297  4078.722  18.0% |------|
  Apply H:                                1465.908  1442.567   6.4% |--|
   HMM T:                                   23.341    23.341   0.1% |
  Subspace diag:                          3021.906     0.040   0.0% |
   calc_h_matrix:                         2022.923   601.888   2.7% ||
    Apply H:                              1421.035  1396.718   6.2% |-|
     HMM T:                                 24.317    24.317   0.1% |
   diagonalize:                             71.901    71.901   0.3% |
   rotate_psi:                             927.043   927.043   4.1% |-|
  calc. matrices:                         6699.197  3798.017  16.8% |------|
   Apply H:                               2901.181  2854.639  12.6% |----|
    HMM T:                                  46.542    46.542   0.2% |
  diagonalize:                            1967.819  1967.819   8.7% |--|
  rotate_psi:                             1841.744  1841.744   8.1% |--|
 Density:                                 1251.842     0.008   0.0% |
  Atomic density matrices:                   3.317     3.317   0.0% |
  Mix:                                     481.536   481.536   2.1% ||
  Multipole moments:                         0.187     0.187   0.0% |
  Pseudo density:                          766.795   766.788   3.4% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              651.462     2.699   0.0% |
  Atomic:                                   95.984    46.809   0.2% |
   XC Correction:                           49.175    49.175   0.2% |
  Calculate atomic Hamiltonians:           400.529   400.529   1.8% ||
  Communicate:                               0.237     0.237   0.0% |
  Poisson:                                   1.360     1.360   0.0% |
  XC 3D grid:                              150.652   150.652   0.7% |
 Orthonormalize:                            77.387     0.003   0.0% |
  calc_s_matrix:                            12.846    12.846   0.1% |
  inverse-cholesky:                          1.272     1.272   0.0% |
  projections:                              42.981    42.981   0.2% |
  rotate_psi_s:                             20.286    20.286   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      97.361    97.361   0.4% |
-------------------------------------------------------------------
Total:                                             22625.776 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 00:51:01 2023
