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

User:   lacmarco@node422.cluster
Date:   Mon Mar 27 13:30:31 2023
Arch:   x86_64
Pid:    2237
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: 252.12 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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Au     Au     Pd     Pd               
                 Au     Au    PAu    PPd    Pd     Pd       
                                                            
            Au     Pd    PPd    PPd    Pd     Pd            
       Pd     Au    PPd    APd    Pd     Au                 
                          Pd     Au     Pd     Pd           
               Pd    APd    PPd    PPd    Pd                
                                                            
                Pd    PAu    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            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 Au     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     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 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 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 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 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    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 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 Au     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 13:38:41  -240.268043
iter:   2 13:41:47  -223.436358  -1.29  -1.20
iter:   3 13:44:49  -231.416280  -1.35  -1.27
iter:   4 13:47:50  -214.486651  -1.13  -1.26
iter:   5 13:50:54  -201.204279  -0.79  -1.38
iter:   6 13:54:00  -192.895444  -1.87  -1.71
iter:   7 13:57:04  -188.408953  -2.00  -1.79
iter:   8 14:00:10  -187.010380  -2.32  -1.85
iter:   9 14:03:16  -187.028781  -2.25  -1.95
iter:  10 14:06:19  -186.123514  -2.54  -2.04
iter:  11 14:09:20  -185.757592  -3.25  -2.13
iter:  12 14:12:24  -185.485762  -3.00  -2.17
iter:  13 14:15:28  -185.321175c -2.90  -2.27
iter:  14 14:18:31  -185.288395c -3.30  -2.37
iter:  15 14:21:35  -185.313838c -3.54  -2.45
iter:  16 14:24:40  -185.314782c -3.65  -2.51
iter:  17 14:27:48  -185.217399c -3.71  -2.51
iter:  18 14:30:57  -185.161042c -3.81  -2.65
iter:  19 14:34:05  -185.149287c -4.30  -2.83
iter:  20 14:37:09  -185.143159c -4.63  -2.93
iter:  21 14:40:12  -185.142575c -4.39  -3.02
iter:  22 14:43:16  -185.150761c -4.61  -3.09
iter:  23 14:46:20  -185.134036c -4.71  -3.03
iter:  24 14:49:23  -185.129515c -5.23  -3.31
iter:  25 14:52:29  -185.129219c -5.45  -3.40
iter:  26 14:55:33  -185.128906c -5.67  -3.46
iter:  27 14:58:38  -185.129166c -5.81  -3.51
iter:  28 15:01:44  -185.129399c -5.79  -3.53
iter:  29 15:04:47  -185.129613c -5.88  -3.47
iter:  30 15:07:54  -185.128767c -6.19  -3.58
iter:  31 15:11:00  -185.128997c -6.11  -3.63
iter:  32 15:14:08  -185.129112c -6.33  -3.70
iter:  33 15:17:15  -185.129219c -6.55  -3.75
iter:  34 15:20:23  -185.129096c -6.57  -3.82
iter:  35 15:23:31  -185.129748c -6.49  -3.76
iter:  36 15:26:37  -185.129073c -6.50  -3.87
iter:  37 15:29:45  -185.129045c -6.55  -4.01c
iter:  38 15:32:49  -185.129047c -6.97  -4.14c
iter:  39 15:35:55  -185.128997c -7.26  -4.19c
iter:  40 15:39:02  -185.128858c -7.39  -4.27c
iter:  41 15:42:06  -185.129176c -7.19  -4.24c
iter:  42 15:45:13  -185.128905c -7.64c -4.28c

Converged after 42 iterations.

Dipole moment: (-33.908151, 0.148141, -0.015498) |e|*Ang

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

Kinetic:       -316.010536
Potential:      +46.145193
External:        +0.000000
XC:             +90.705666
Entropy (-ST):   -3.501556
Local:           -4.218450
--------------------------
Free energy:   -186.879683
Extrapolated:  -185.128905

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43865    1.46017
  0   476     -0.41916    1.38002
  0   477     -0.40656    1.32489
  0   478     -0.39109    1.25404

  1   475     -0.36194    1.11349
  1   476     -0.33852    0.99689
  1   477     -0.32794    0.94404
  1   478     -0.31142    0.86229


Fermi level: -0.33914

No gap

Forces in eV/Ang:
  0 Pd    0.07327    0.22296   -0.04422
  1 Pd   -0.07568   -0.08200   -0.03346
  2 Pd    0.01793   -0.02582    0.08801
  3 Pd    0.09094   -0.03868   -0.02611
  4 Pd    0.23577   -0.06450   -0.08762
  5 Pd    0.09541   -0.16362    0.05010
  6 Au   -0.00748   -0.26112   -0.21630
  7 Pd   -0.00920    0.01612    0.04491
  8 Pd   -0.07321   -0.26424    0.05218
  9 Au    0.13320   -0.16229   -0.24927
 10 Pd    0.10412   -0.20552   -0.08241
 11 Pd    0.07003   -0.02728   -0.24350
 12 Pd   -0.14959    0.15258    0.08294
 13 Pd   -0.06745   -0.13449   -0.05181
 14 Au    0.43057   -0.10872    0.63337
 15 Pd   -0.00582   -0.30869    0.04671
 16 Pd    0.02209   -0.06855   -0.18704
 17 Au   -0.10235   -0.06453   -0.63202
 18 Pd   -0.04346   -0.13363    0.02890
 19 Pd    0.15230    0.07583   -0.07800
 20 Pd    0.18973    0.02312    0.08208
 21 Pd    0.01429   -0.07894    0.18838
 22 Au    0.15257    0.09397    0.21785
 23 Pd    0.15595   -0.03034    0.04975
 24 Pd    0.24438    0.10534   -0.24681
 25 Pd    0.21799   -0.00582   -0.07659
 26 Pd   -0.08102    0.19017   -0.12051
 27 Pd   -0.03102    0.01544   -0.10180
 28 Pd   -0.06393    0.11431   -0.12758
 29 Pd   -0.21336    0.14491   -0.08464
 30 Pd    0.13962   -0.00209   -0.11562
 31 Pd    0.26024   -0.00269   -0.04716
 32 Pd    0.00403    0.00353    0.11738
 33 Pd   -0.07777   -0.13825    0.08435
 34 Pd   -0.09698    0.14172    0.07500
 35 Pd    0.08176   -0.13330    0.09268
 36 Pd   -0.17195   -0.21336   -0.10715
 37 Pd   -0.08804    0.15545    0.05001
 38 Pd   -0.06068   -0.18378    0.02376
 39 Pd    0.00203    0.00593    0.03462
 40 Pd   -0.23031   -0.21653   -0.25473
 41 Au   -0.17609    0.08518   -0.43684
 42 Pd    0.18413   -0.11339   -0.37750
 43 Pd   -0.06416   -0.18719   -0.11324
 44 Au   -0.11678   -0.29077    0.67109
 45 Pd    0.19130   -0.14801    0.00533
 46 Au   -0.08085    0.06844    0.65495
 47 Au   -0.21258   -0.14395    0.64016
 48 Au    0.00049    0.00976   -0.41342
 49 Pd    0.04444    0.15655    0.06737
 50 Pd    0.03687   -0.03067   -0.04504
 51 Pd   -0.13338    0.09310   -0.04982
 52 Pd   -0.21059    0.21734    0.18740
 53 Au   -0.13142    0.20978   -0.00091
 54 Pd   -0.07521    0.14968    0.03544
 55 Pd   -0.05822    0.14235    0.03389
 56 Pd   -0.13623    0.29083   -0.21734
 57 Pd   -0.03111    0.15802   -0.19816
 58 Pd   -0.04024    0.23926   -0.37594
 59 Pd   -0.16564    0.09286   -0.26796
 60 Au    0.20707   -0.00618    0.44146
 61 Au    0.11964    0.20464    0.48186
 62 Pd   -0.19937    0.10770   -0.00900
 63 Au   -0.20262    0.35243    0.45711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709599    0.022296    9.995578    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113468    2.449172    9.996654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541594   -0.002582   10.008801    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967659    2.453504    9.997389    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.400906    3.270046   12.308071    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968106    0.802762   12.321842    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.539053    3.250384   12.295203    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120116    0.820736   12.321323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532479    1.611824   14.638883    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.971885    4.079391   14.608738    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387741    1.617696   14.625424    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.803097    4.092892   14.609315    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199899    4.930003   16.958792    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789349    2.443923   16.945317    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.420386    4.903872   17.013835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957983    2.426503   16.955169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542010    4.907889    9.981296    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.948330    7.365663    9.936798    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372984    4.901381   10.002890    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.811324    7.379699    9.992200    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.233831    8.193553   12.325041    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797523    5.725974   12.335670    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.392586    8.200637   12.338617    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.974160    5.730834   12.321808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401768    6.563527   14.608985    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817892    9.009782   14.626006    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206756    6.572009   14.621614    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630521    9.011908   14.623485    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370936    0.011431   16.937740    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612286    7.386607   16.942034    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553763   -0.000209   16.938935    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.822118    7.371847   16.945781    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377732    0.000353   10.011738    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.788316    2.443547   10.008435    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855045    0.014172   10.007500    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291683    2.444043   10.009268    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.685077    3.255160   12.306117    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274704    0.834669   12.321834    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208790    3.258118   12.319208    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796297    0.819717   12.320295    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.191828    1.616595   14.608193    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.616013    4.104138   14.589982    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720685    1.626909   14.595915    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114620    4.076901   14.622341    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.528123    4.885667   17.017606    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.140166    2.442571   16.951030    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694187    4.921588   17.015993    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.262249    2.442977   17.014513    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214907    4.915720    9.958658    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638066    7.387772   10.006737    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.705958    4.911678    9.995496    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107698    7.381426    9.995018    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518741    8.212974   12.335572    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.107894    5.754847   12.316741    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044866    8.206208   12.320377    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.627800    5.748103   12.320222    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038764    6.582075   14.611931    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468040    9.026166   14.613849    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535777    6.576918   14.596071    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.942001    9.019650   14.606869    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.722979   -0.000618   16.994644    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.970529    7.392580   16.998684    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.844806    0.010770   16.949598    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.100774    7.407359   16.996209    ( 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 15:49:50  -201.961879  -1.36
iter:   2 15:52:54  -219.961722  -1.22  -1.73
iter:   3 15:56:02  -190.754986  -1.78  -1.60
iter:   4 15:59:07  -187.142940  -2.43  -2.03
iter:   5 16:02:12  -186.108453  -2.78  -2.22
iter:   6 16:05:23  -185.720933  -3.24  -2.36
iter:   7 16:08:31  -185.581939  -3.46  -2.51
iter:   8 16:11:38  -185.547288c -3.83  -2.67
iter:   9 16:14:39  -185.521057c -3.69  -2.76
iter:  10 16:17:46  -185.504605c -4.23  -2.92
iter:  11 16:20:54  -185.502827c -4.68  -3.02
iter:  12 16:24:00  -185.497395c -5.08  -3.08
iter:  13 16:27:04  -185.498414c -5.08  -3.11
iter:  14 16:30:11  -185.493178c -4.78  -3.18
iter:  15 16:33:21  -185.494411c -5.25  -3.29
iter:  16 16:36:31  -185.492421c -5.32  -3.37
iter:  17 16:39:39  -185.492642c -5.57  -3.42
iter:  18 16:42:50  -185.492415c -5.62  -3.49
iter:  19 16:46:00  -185.492213c -5.58  -3.48
iter:  20 16:49:09  -185.491083c -5.80  -3.62
iter:  21 16:52:17  -185.492289c -5.85  -3.74
iter:  22 16:55:25  -185.491130c -6.20  -3.74
iter:  23 16:58:31  -185.491435c -6.29  -3.88
iter:  24 17:01:39  -185.491053c -6.26  -3.91
iter:  25 17:04:47  -185.491303c -6.68  -3.99
iter:  26 17:07:53  -185.491051c -6.78  -4.05c
iter:  27 17:11:03  -185.491314c -7.03  -4.13c
iter:  28 17:14:10  -185.491055c -7.06  -4.16c
iter:  29 17:17:17  -185.491269c -7.15  -4.18c
iter:  30 17:20:23  -185.491244c -7.27  -4.27c
iter:  31 17:23:28  -185.491439c -7.35  -4.31c
iter:  32 17:26:36  -185.491316c -7.66c -4.32c

Converged after 32 iterations.

Dipole moment: (-34.240365, -2.540909, -0.029781) |e|*Ang

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

Kinetic:       -331.783722
Potential:      +59.145194
External:        +0.000000
XC:             +93.104621
Entropy (-ST):   -3.506659
Local:           -4.204079
--------------------------
Free energy:   -187.244645
Extrapolated:  -185.491316

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44310    1.45080
  0   476     -0.42216    1.36355
  0   477     -0.40970    1.30831
  0   478     -0.39303    1.23110

  1   475     -0.36692    1.10440
  1   476     -0.34276    0.98399
  1   477     -0.33757    0.95807
  1   478     -0.32102    0.87592


Fermi level: -0.34596

No gap

Forces in eV/Ang:
  0 Pd    0.00282    0.02158    0.03919
  1 Pd   -0.01725   -0.03318   -0.06886
  2 Pd    0.01255    0.01808    0.09053
  3 Pd    0.04873   -0.06068   -0.03124
  4 Pd    0.07114   -0.09560   -0.06940
  5 Pd    0.04909   -0.01995    0.02301
  6 Au   -0.00602   -0.02611   -0.10493
  7 Pd    0.03394   -0.05467   -0.05019
  8 Pd    0.05506   -0.07125   -0.02717
  9 Au    0.01488    0.01075    0.19911
 10 Pd   -0.02684   -0.04964   -0.06309
 11 Pd   -0.02788   -0.02015    0.02388
 12 Pd    0.07149    0.01495   -0.06132
 13 Pd   -0.03856   -0.04939   -0.10089
 14 Au   -0.02650   -0.02727    0.20104
 15 Pd    0.03788   -0.06975   -0.04738
 16 Pd   -0.01349   -0.02955   -0.05320
 17 Au   -0.00911    0.04574   -0.19981
 18 Pd    0.00044   -0.03406    0.04106
 19 Pd    0.01788    0.03746    0.05269
 20 Pd    0.05544    0.01056   -0.02176
 21 Pd    0.10731   -0.04232   -0.10008
 22 Au   -0.04145    0.04064   -0.23104
 23 Pd    0.00577    0.04780   -0.14392
 24 Pd   -0.00688   -0.02173    0.19503
 25 Pd    0.03545    0.03064    0.08318
 26 Pd    0.00068    0.05878   -0.03513
 27 Pd    0.02791    0.02611   -0.02891
 28 Pd   -0.05827    0.05024   -0.10752
 29 Pd   -0.06892    0.05674   -0.09173
 30 Pd    0.08040   -0.03616   -0.04472
 31 Pd    0.07733    0.02694   -0.04748
 32 Pd   -0.00045    0.01284    0.07440
 33 Pd   -0.00460   -0.06008    0.02894
 34 Pd   -0.01696    0.02788    0.07748
 35 Pd   -0.01158   -0.03371    0.01806
 36 Pd   -0.02948    0.00944   -0.13085
 37 Pd   -0.04075   -0.01721   -0.05115
 38 Pd   -0.04737   -0.02392   -0.19511
 39 Pd   -0.04172    0.00451   -0.05866
 40 Pd    0.02651   -0.00526    0.02734
 41 Au    0.03674   -0.04044    0.19234
 42 Pd   -0.06737   -0.06201    0.06731
 43 Pd   -0.03023    0.02258    0.06450
 44 Au    0.09864    0.01735    0.16831
 45 Pd   -0.02038   -0.07844   -0.04499
 46 Au   -0.11738    0.00094    0.17718
 47 Au   -0.03208    0.02102    0.12589
 48 Au    0.00570   -0.02133   -0.15752
 49 Pd    0.03144    0.06014    0.04884
 50 Pd    0.00935   -0.01640    0.00706
 51 Pd   -0.04644    0.06412   -0.00998
 52 Pd    0.01323    0.09272   -0.16545
 53 Au   -0.00063   -0.06409   -0.10502
 54 Pd   -0.02353    0.10684   -0.02834
 55 Pd   -0.09008    0.04039   -0.17395
 56 Pd   -0.02182    0.07811    0.13336
 57 Pd   -0.07598   -0.00667    0.02710
 58 Pd    0.01657    0.00875    0.18502
 59 Pd    0.01113    0.06194    0.11385
 60 Au    0.06814    0.02873    0.12018
 61 Au    0.00701   -0.06401    0.10284
 62 Pd   -0.04812    0.03596   -0.07086
 63 Au   -0.02932    0.04288    0.13084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711143    0.028450    9.999221    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110270    2.444084    9.988387    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543299   -0.000991   10.020408    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.974637    2.446065    9.993456    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.412820    3.258267   12.298836    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975199    0.797786   12.325257    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.538253    3.243083   12.279833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123760    0.814889   12.316459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537413    1.599420   14.636717    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.975784    4.077872   14.626840    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386483    1.608695   14.616982    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.801151    4.090181   14.607905    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205391    4.934235   16.953321    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783903    2.436140   16.933157    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.424640    4.898998   17.046953    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962125    2.413521   16.950650    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.540870    4.903432    9.972207    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.945595    7.369699    9.903841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.372304    4.895329   10.007969    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815879    7.385162    9.996788    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.243216    8.195122   12.323982    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.809771    5.719914   12.327629    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.390506    8.206760   12.316416    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977421    5.735675   12.306537    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.405096    6.562861   14.626670    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.825515    9.013113   14.634030    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205474    6.581775   14.615663    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633124    9.015089   14.618543    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.363343    0.018970   16.923569    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600996    7.395386   16.930349    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.565101   -0.004291   16.931992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.835135    7.374817   16.939677    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377750    0.001849   10.022031    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.786497    2.434506   10.013088    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851521    0.019668   10.017428    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.291758    2.438035   10.012843    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.678894    3.252640   12.289678    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.268667    0.835350   12.316949    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202472    3.252359   12.297773    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791663    0.820321   12.314311    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.190932    1.612376   14.606980    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.617172    4.101041   14.604180    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.716233    1.618068   14.597118    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.110162    4.076289   14.627660    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537202    4.882733   17.047693    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.141093    2.431312   16.946085    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.679696    4.922840   17.046802    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.255095    2.442915   17.039335    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.215553    4.913496    9.934098    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642329    7.397127   10.013332    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707623    4.909329    9.995530    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.100265    7.390163    9.993065    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.516690    8.226995   12.320200    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.105621    5.751192   12.304974    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.040972    8.220673   12.317800    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.616744    5.755010   12.301325    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034037    6.595692   14.623209    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459016    9.028070   14.613559    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536956    6.581909   14.610472    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.940468    9.028139   14.615116    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.734076    0.002494   17.015495    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.973320    7.388848   17.018272    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.836078    0.016600   16.941518    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.094095    7.418068   17.018515    ( 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 17:31:07  -190.069153  -1.99
iter:   2 17:34:14  -198.810238  -1.76  -2.02
iter:   3 17:37:23  -187.397152  -2.20  -1.82
iter:   4 17:40:31  -185.865037  -3.02  -2.25
iter:   5 17:43:38  -185.631062  -3.50  -2.63
iter:   6 17:46:45  -185.586871c -3.97  -2.81
iter:   7 17:49:51  -185.576715c -4.46  -2.95
iter:   8 17:53:00  -185.566991c -4.44  -3.05
iter:   9 17:56:05  -185.571578c -4.62  -3.16
iter:  10 17:59:12  -185.561406c -4.89  -3.16
iter:  11 18:02:17  -185.560199c -5.34  -3.34
iter:  12 18:05:25  -185.559709c -5.71  -3.43
iter:  13 18:08:37  -185.559202c -5.48  -3.48
iter:  14 18:11:44  -185.559047c -5.67  -3.59
iter:  15 18:14:53  -185.559949c -5.93  -3.64
iter:  16 18:17:57  -185.559022c -6.08  -3.67
iter:  17 18:21:09  -185.558951c -6.21  -3.67
iter:  18 18:24:21  -185.558938c -6.27  -3.82
iter:  19 18:27:29  -185.558634c -6.21  -3.85
iter:  20 18:30:33  -185.558524c -6.39  -3.97
iter:  21 18:33:38  -185.558891c -6.57  -4.03c
iter:  22 18:36:46  -185.558495c -6.91  -4.09c
iter:  23 18:39:55  -185.558583c -6.82  -4.14c
iter:  24 18:43:08  -185.558593c -6.82  -4.27c
iter:  25 18:46:16  -185.558547c -7.21  -4.37c
iter:  26 18:49:26  -185.558562c -7.50c -4.43c

Converged after 26 iterations.

Dipole moment: (-35.896426, -3.932282, -0.036221) |e|*Ang

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

Kinetic:       -335.583489
Potential:      +62.236865
External:        +0.000000
XC:             +93.796497
Entropy (-ST):   -3.506136
Local:           -4.255367
--------------------------
Free energy:   -187.311630
Extrapolated:  -185.558562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44668    1.44698
  0   476     -0.42521    1.35709
  0   477     -0.41244    1.30016
  0   478     -0.39494    1.21860

  1   475     -0.37024    1.09838
  1   476     -0.34610    0.97799
  1   477     -0.34071    0.95108
  1   478     -0.32662    0.88118


Fermi level: -0.35050

No gap

Forces in eV/Ang:
  0 Pd   -0.01370   -0.01115   -0.02849
  1 Pd    0.00957   -0.01352   -0.09342
  2 Pd    0.01158    0.02683    0.03204
  3 Pd    0.01314   -0.04352   -0.05216
  4 Pd   -0.07397   -0.00184    0.04437
  5 Pd   -0.01672    0.06236    0.00507
  6 Au    0.04714    0.04625    0.06019
  7 Pd    0.01086   -0.01912    0.01173
  8 Pd    0.02156    0.05863   -0.08159
  9 Au   -0.04143    0.04070    0.03791
 10 Pd   -0.02075    0.04694   -0.07887
 11 Pd   -0.01856    0.00099    0.02891
 12 Pd    0.01432   -0.00985   -0.04016
 13 Pd   -0.02069    0.01064   -0.06742
 14 Au   -0.01441   -0.01594    0.12121
 15 Pd    0.00752    0.01158   -0.00893
 16 Pd   -0.00588   -0.00582   -0.05641
 17 Au   -0.00462    0.02126   -0.12476
 18 Pd    0.00943    0.00132    0.00195
 19 Pd    0.00440    0.00211    0.01245
 20 Pd   -0.04411    0.01567    0.00570
 21 Pd    0.01296    0.00644   -0.05883
 22 Au   -0.04656   -0.06488   -0.01126
 23 Pd   -0.01313    0.02947   -0.01963
 24 Pd   -0.04715   -0.00041    0.06390
 25 Pd   -0.07942   -0.00331   -0.01207
 26 Pd    0.01967   -0.03658   -0.07449
 27 Pd    0.01237   -0.00055   -0.04024
 28 Pd   -0.02358   -0.00346   -0.02285
 29 Pd    0.01701    0.01908   -0.02016
 30 Pd    0.03435   -0.01086    0.03309
 31 Pd   -0.01631    0.00257    0.02137
 32 Pd   -0.00791    0.01580   -0.02673
 33 Pd    0.01256   -0.01535   -0.08486
 34 Pd    0.01065   -0.00378   -0.02129
 35 Pd   -0.02450   -0.00235   -0.07172
 36 Pd   -0.01263    0.03676    0.02130
 37 Pd    0.00134   -0.02204    0.01500
 38 Pd    0.03933    0.04885   -0.04372
 39 Pd    0.00047   -0.00460    0.01645
 40 Pd    0.04773    0.06677    0.00501
 41 Au    0.04060   -0.01415    0.03136
 42 Pd   -0.05798   -0.00440    0.06996
 43 Pd    0.00743    0.04837    0.06014
 44 Au   -0.01171    0.01435    0.07904
 45 Pd   -0.02269    0.01587   -0.04070
 46 Au    0.03178    0.01081    0.08538
 47 Au    0.00114    0.00321    0.06095
 48 Au    0.00471   -0.00882   -0.13799
 49 Pd    0.00972    0.01370   -0.02515
 50 Pd   -0.00762   -0.00228   -0.04650
 51 Pd   -0.00632    0.02243   -0.02693
 52 Pd    0.04012   -0.04645   -0.06481
 53 Au    0.01853    0.00673    0.05331
 54 Pd    0.04862   -0.04258    0.02180
 55 Pd   -0.00118   -0.04457   -0.03543
 56 Pd    0.02632   -0.04961    0.05964
 57 Pd    0.00720   -0.06576    0.01180
 58 Pd   -0.00189   -0.01921    0.11552
 59 Pd    0.05888   -0.03485    0.08046
 60 Au   -0.01617   -0.01720    0.07269
 61 Au    0.00172   -0.01041    0.05845
 62 Pd    0.01991   -0.01392   -0.02549
 63 Au   -0.00553   -0.04424    0.07926

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.710260    0.029991    9.996586    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110127    2.440475    9.974136    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545338    0.002696   10.028320    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.978814    2.438228    9.985672    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.408382    3.254157   12.301119    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975731    0.803232   12.327159    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.543820    3.245366   12.281606    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126169    0.810819   12.316649    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541237    1.601672   14.626191    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.972460    4.081689   14.635854    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384022    1.610809   14.604250    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798590    4.089350   14.609908    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208125    4.935021   16.947073    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779366    2.434460   16.920862    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.426183    4.895028   17.075033    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964287    2.409554   16.948392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539899    4.901033    9.961567    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943707    7.373255    9.875375    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373062    4.893022   10.009889    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.818528    7.387441    9.999356    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.241495    8.197650   12.324756    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815163    5.718500   12.318787    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.384824    8.201020   12.309313    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.977521    5.740654   12.299703    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.401417    6.563107   14.638793    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.819013    9.013686   14.634606    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207140    6.581105   14.604049    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635301    9.016059   14.611572    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.357812    0.021370   16.915830    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.598668    7.401102   16.923902    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573463   -0.006887   16.933440    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.838297    7.376024   16.940250    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376794    0.004279   10.022398    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787135    2.429203   10.004379    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.851312    0.021540   10.018158    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289131    2.435289   10.005475    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.674637    3.255422   12.286822    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266584    0.833560   12.317563    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205143    3.255798   12.285959    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.790324    0.819962   12.314698    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.195488    1.618348   14.606028    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.621724    4.098750   14.610310    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708566    1.614302   14.604369    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109426    4.081214   14.636195    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537954    4.882245   17.069803    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.139467    2.429161   16.939564    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.678855    4.924885   17.069840    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.252058    2.442613   17.057458    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216335    4.911773    9.907576    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645039    7.402407   10.012535    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707358    4.908187    9.989562    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.096594    7.396037    9.988898    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520044    8.226521   12.308385    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.106605    5.751911   12.308007    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.045462    8.220493   12.319889    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.612967    5.752254   12.291356    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.035221    6.595051   14.632999    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.457022    9.021243   14.613996    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536890    6.582175   14.627386    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946519    9.026834   14.626326    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.736420    0.001277   17.032928    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.974947    7.387394   17.033746    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.834953    0.017154   16.935862    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.090422    7.417502   17.037277    ( 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 18:54:04  -186.133665  -2.60
iter:   2 18:57:17  -186.450724  -2.75  -2.43
iter:   3 19:00:26  -186.258641c -3.08  -2.39
iter:   4 19:03:34  -185.610423  -3.80  -2.41
iter:   5 19:06:44  -185.600207  -4.57  -3.08
iter:   6 19:09:54  -185.594023c -4.51  -3.17
iter:   7 19:13:05  -185.590737c -5.09  -3.31
iter:   8 19:16:15  -185.589475c -5.16  -3.43
iter:   9 19:19:26  -185.589545c -5.65  -3.54
iter:  10 19:22:37  -185.590116c -5.50  -3.61
iter:  11 19:25:48  -185.589724c -5.70  -3.53
iter:  12 19:29:03  -185.588941c -5.99  -3.68
iter:  13 19:32:17  -185.588498c -6.13  -3.88
iter:  14 19:35:01  -185.588577c -6.46  -3.91
iter:  15 19:37:46  -185.588529c -6.64  -4.02c
iter:  16 19:40:30  -185.588310c -6.69  -4.10c
iter:  17 19:43:17  -185.588561c -6.66  -4.06c
iter:  18 19:46:02  -185.588306c -6.78  -4.17c
iter:  19 19:48:45  -185.588205c -7.25  -4.35c
iter:  20 19:51:29  -185.588253c -7.24  -4.40c
iter:  21 19:54:12  -185.588242c -7.44c -4.53c

Converged after 21 iterations.

Dipole moment: (-37.160216, -4.556170, -0.037757) |e|*Ang

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

Kinetic:       -340.393280
Potential:      +66.200717
External:        +0.000000
XC:             +94.646671
Entropy (-ST):   -3.499575
Local:           -4.292563
--------------------------
Free energy:   -187.338030
Extrapolated:  -185.588242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44963    1.44386
  0   476     -0.42807    1.35329
  0   477     -0.41609    1.29982
  0   478     -0.39747    1.21291

  1   475     -0.37339    1.09553
  1   476     -0.34914    0.97456
  1   477     -0.34374    0.94763
  1   478     -0.33031    0.88096


Fermi level: -0.35423

No gap

Forces in eV/Ang:
  0 Pd   -0.00737   -0.02191   -0.02597
  1 Pd    0.02223    0.01508   -0.01427
  2 Pd    0.00087    0.00989   -0.01152
  3 Pd   -0.01649    0.00981   -0.03185
  4 Pd   -0.03949    0.06345    0.01676
  5 Pd   -0.01934    0.01949   -0.03865
  6 Au   -0.03540    0.06573   -0.00772
  7 Pd   -0.04956    0.04258    0.01573
  8 Pd   -0.04041    0.05360   -0.01191
  9 Au   -0.02096    0.07752    0.03026
 10 Pd    0.01135    0.04175   -0.01914
 11 Pd   -0.01899    0.04615   -0.00295
 12 Pd   -0.00672   -0.00356   -0.02701
 13 Pd    0.00493    0.01547   -0.03220
 14 Au   -0.01446    0.00377    0.04883
 15 Pd   -0.02426    0.04730   -0.00435
 16 Pd   -0.00248    0.00143   -0.00890
 17 Au    0.00574   -0.01131   -0.06327
 18 Pd    0.00247    0.00745   -0.01190
 19 Pd   -0.00298   -0.01006   -0.01951
 20 Pd   -0.03843    0.00523    0.00432
 21 Pd   -0.03998   -0.00733   -0.01810
 22 Au   -0.03753   -0.04920    0.03917
 23 Pd   -0.02748    0.01237    0.02684
 24 Pd   -0.02809   -0.02945    0.00289
 25 Pd   -0.05606   -0.00488   -0.00049
 26 Pd   -0.00252   -0.04569   -0.03740
 27 Pd   -0.02810   -0.01060   -0.02956
 28 Pd    0.02951   -0.02301   -0.00780
 29 Pd    0.03362   -0.02754    0.00049
 30 Pd   -0.03660    0.02348    0.00410
 31 Pd   -0.03493   -0.01748    0.01782
 32 Pd   -0.00122    0.00095   -0.04051
 33 Pd    0.00503    0.02177   -0.06573
 34 Pd    0.01134   -0.01249   -0.05236
 35 Pd   -0.00242    0.01213   -0.06950
 36 Pd    0.05779    0.00127    0.03604
 37 Pd    0.03049   -0.01551    0.02830
 38 Pd    0.01366    0.05107    0.00240
 39 Pd    0.03844   -0.00011    0.01514
 40 Pd    0.02355    0.03071   -0.01051
 41 Au    0.02740    0.00929   -0.00352
 42 Pd   -0.00392    0.02764    0.04140
 43 Pd    0.01125    0.03326    0.04215
 44 Au   -0.01567   -0.00092    0.04102
 45 Pd   -0.00850    0.02793   -0.02850
 46 Au    0.03506   -0.00704    0.03778
 47 Au    0.01195    0.00525    0.02661
 48 Au    0.00156    0.00474   -0.08509
 49 Pd   -0.00717   -0.01021   -0.03198
 50 Pd    0.00398    0.00675   -0.03261
 51 Pd    0.01223   -0.02070   -0.02114
 52 Pd    0.04878   -0.08063    0.02782
 53 Au    0.02371   -0.00031    0.04292
 54 Pd    0.02238   -0.07072    0.01262
 55 Pd    0.04149   -0.04335   -0.00183
 56 Pd    0.02917   -0.08790    0.02139
 57 Pd    0.06966   -0.03434    0.00975
 58 Pd   -0.00041   -0.01453    0.05208
 59 Pd    0.01948   -0.05824    0.01958
 60 Au   -0.01168   -0.01120    0.03938
 61 Au   -0.00912   -0.00784    0.04764
 62 Pd    0.01917   -0.03074   -0.00621
 63 Au    0.01604   -0.02607    0.04513

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709042    0.028407    9.992381    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.112805    2.440278    9.964473    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546639    0.006038   10.032126    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.979406    2.434987    9.976933    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.402827    3.259613   12.302803    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974401    0.807545   12.322831    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540709    3.254868   12.278321    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120521    0.814295   12.318069    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537849    1.608346   14.619569    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968623    4.094652   14.647903    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384354    1.616287   14.594499    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.794254    4.095362   14.610222    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209473    4.935533   16.939300    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.777188    2.434632   16.908585    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.425163    4.893060   17.100032    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962400    2.412626   16.945869    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538881    4.899421    9.954168    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.943319    7.373903    9.848096    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373645    4.892082   10.009900    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819964    7.387913    9.998492    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.236763    8.199773   12.325445    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.813869    5.715682   12.310665    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376335    8.192445   12.307609    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973991    5.745552   12.297788    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.396165    6.558606   14.647975    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809296    9.013863   14.636427    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207270    6.575804   14.592569    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632564    9.015503   14.603375    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358453    0.020343   16.908744    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.600641    7.401001   16.919046    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.573625   -0.005277   16.933371    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.836780    7.374515   16.941969    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376214    0.005725   10.018465    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787851    2.428560    9.991823    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.852293    0.021431   10.012571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.287627    2.434870    9.992696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.680388    3.256443   12.287828    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269133    0.830514   12.321022    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207084    3.263841   12.277133    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794571    0.819912   12.315898    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.200900    1.624745   14.604034    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.628071    4.098497   14.615509    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.703760    1.615191   14.614097    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109963    4.088247   14.647168    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.537830    4.881561   17.090524    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.137553    2.430313   16.931623    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.680917    4.924879   17.090621    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.251330    2.443375   17.073356    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217020    4.911313    9.879343    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645907    7.404810   10.008695    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708139    4.908277    9.982268    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.095523    7.397054    9.983671    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528468    8.216921   12.304412    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.110202    5.751267   12.313326    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.049950    8.212634   12.322096    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.615429    5.745907   12.283162    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.039230    6.584159   14.642669    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464801    9.013539   14.615733    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537067    6.580916   14.645338    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951768    9.019228   14.635758    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.737688   -0.000275   17.049815    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.974721    7.384714   17.050767    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.835772    0.013875   16.930990    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.090124    7.415221   17.055850    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:58:08  -186.131459  -2.56
iter:   2 20:00:48  -185.976321  -2.86  -2.44
iter:   3 20:03:26  -186.064849c -3.32  -2.61
iter:   4 20:06:05  -185.646292c -3.80  -2.47
iter:   5 20:08:56  -185.620057c -4.58  -2.95
iter:   6 20:12:09  -185.611376c -4.55  -3.16
iter:   7 20:15:21  -185.610274c -5.00  -3.34
iter:   8 20:18:35  -185.609429c -5.34  -3.43
iter:   9 20:21:49  -185.608773c -5.53  -3.52
iter:  10 20:25:03  -185.611222c -5.43  -3.60
iter:  11 20:28:17  -185.609082c -5.68  -3.60
iter:  12 20:31:31  -185.608560c -6.19  -3.72
iter:  13 20:34:44  -185.608751c -6.40  -3.85
iter:  14 20:37:58  -185.608401c -6.46  -3.93
iter:  15 20:41:05  -185.608138c -6.48  -3.98
iter:  16 20:44:13  -185.608254c -6.80  -4.04c
iter:  17 20:47:21  -185.608092c -7.00  -4.17c
iter:  18 20:50:30  -185.608040c -6.80  -4.19c
iter:  19 20:53:38  -185.608171c -6.81  -4.36c
iter:  20 20:56:49  -185.608036c -7.13  -4.45c
iter:  21 21:00:01  -185.608026c -7.64c -4.59c

Converged after 21 iterations.

Dipole moment: (-38.471086, -4.708020, -0.038079) |e|*Ang

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

Kinetic:       -345.283634
Potential:      +70.203591
External:        +0.000000
XC:             +95.525460
Entropy (-ST):   -3.492004
Local:           -4.307441
--------------------------
Free energy:   -187.354028
Extrapolated:  -185.608026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45167    1.44010
  0   476     -0.43064    1.35154
  0   477     -0.41953    1.30197
  0   478     -0.40025    1.21200

  1   475     -0.37581    1.09282
  1   476     -0.35164    0.97223
  1   477     -0.34632    0.94568
  1   478     -0.33276    0.87842


Fermi level: -0.35720

No gap

Forces in eV/Ang:
  0 Pd   -0.00019   -0.01665    0.00329
  1 Pd    0.00336    0.01573    0.01933
  2 Pd   -0.01435   -0.00721   -0.02273
  3 Pd   -0.01795    0.04071    0.00176
  4 Pd   -0.01969    0.04640   -0.01471
  5 Pd   -0.00605    0.00265   -0.03460
  6 Au   -0.00190    0.01881    0.00169
  7 Pd   -0.05201    0.02393    0.00471
  8 Pd   -0.02436    0.03339    0.00314
  9 Au   -0.01489    0.01557   -0.01422
 10 Pd    0.00156    0.01014    0.01163
 11 Pd    0.00330    0.03712   -0.01880
 12 Pd   -0.01880   -0.00003   -0.01055
 13 Pd    0.01814    0.01355   -0.00955
 14 Au    0.00247    0.00976    0.00356
 15 Pd   -0.01659    0.02574   -0.01194
 16 Pd    0.00335    0.02065    0.00389
 17 Au    0.00904   -0.02693    0.00145
 18 Pd   -0.00510    0.00905   -0.02370
 19 Pd   -0.00838   -0.01024   -0.01931
 20 Pd   -0.02883   -0.00868   -0.01297
 21 Pd   -0.03212    0.00704   -0.01016
 22 Au    0.02221   -0.00581    0.03023
 23 Pd   -0.02095   -0.01535    0.03169
 24 Pd    0.00873   -0.00924   -0.01617
 25 Pd   -0.01432   -0.01196    0.00610
 26 Pd   -0.01440   -0.00908   -0.00116
 27 Pd   -0.01625   -0.00978   -0.00329
 28 Pd    0.02341   -0.01760   -0.02995
 29 Pd    0.01507   -0.02705   -0.00998
 30 Pd   -0.03935    0.01900   -0.03405
 31 Pd   -0.01804   -0.02040   -0.00302
 32 Pd    0.01663   -0.01031   -0.00764
 33 Pd   -0.00270    0.02898   -0.00499
 34 Pd    0.00545   -0.01422   -0.02075
 35 Pd    0.01831    0.01442   -0.01115
 36 Pd    0.01969   -0.01690    0.01293
 37 Pd    0.01682    0.01072    0.00162
 38 Pd    0.01112    0.01542    0.00484
 39 Pd    0.03672   -0.00643   -0.02215
 40 Pd    0.00611    0.00263   -0.01155
 41 Au   -0.00951   -0.00025   -0.03135
 42 Pd    0.00852    0.02288    0.01988
 43 Pd    0.02074    0.00961    0.02044
 44 Au   -0.01603    0.00073    0.03490
 45 Pd   -0.00560    0.01808    0.01592
 46 Au    0.01619   -0.01525    0.01449
 47 Au    0.00497   -0.00381   -0.00762
 48 Au    0.00412    0.01315   -0.01677
 49 Pd   -0.01565   -0.02029   -0.01045
 50 Pd    0.00896    0.00481   -0.00551
 51 Pd    0.02235   -0.03462    0.00520
 52 Pd    0.00939   -0.03929    0.03984
 53 Au    0.00080    0.01411    0.01222
 54 Pd    0.00021   -0.03041    0.00129
 55 Pd    0.02995   -0.02253   -0.00148
 56 Pd    0.01322   -0.03307    0.00223
 57 Pd    0.03558    0.00131   -0.00686
 58 Pd   -0.00659   -0.00297    0.01554
 59 Pd    0.00198   -0.03268   -0.00449
 60 Au   -0.01900   -0.00535    0.00728
 61 Au   -0.00212   -0.00062    0.04050
 62 Pd    0.02429   -0.01146    0.00909
 63 Au    0.01391   -0.01103    0.01649

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.708641    0.026045    9.992101    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113600    2.441749    9.963442    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545267    0.006176   10.031052    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977829    2.438519    9.974825    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.398866    3.265435   12.301300    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973583    0.809386   12.318096    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.540867    3.259114   12.278276    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113564    0.817006   12.318630    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535138    1.613944   14.617415    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.965590    4.099148   14.650041    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383988    1.618703   14.592773    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793548    4.100774   14.608556    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208098    4.935552   16.935675    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.778541    2.436160   16.903667    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.424870    4.893540   17.107672    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.960482    2.415934   16.943421    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.538960    4.901520    9.952231    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.944273    7.371287    9.840761    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.373233    4.892852   10.007232    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.819304    7.387018    9.996570    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.232125    8.199297   12.323766    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810731    5.715974   12.306368    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376922    8.189787   12.309063    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970646    5.745144   12.300019    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395718    6.556639   14.649929    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.805084    9.012548   14.637965    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.205781    6.573815   14.589292    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630580    9.014388   14.600916    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360622    0.018319   16.902592    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.602536    7.398338   16.915955    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.569888   -0.003128   16.929152    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.834648    7.371966   16.941762    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378147    0.004975   10.017152    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787777    2.431417    9.988299    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.853165    0.019758   10.009474    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.289262    2.436339    9.988486    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683176    3.255128   12.288854    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271296    0.830966   12.321493    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209063    3.267531   12.274116    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799505    0.819030   12.312961    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203473    1.627057   14.602611    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.628704    4.097821   14.614370    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702611    1.617635   14.619762    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112582    4.091458   14.652871    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.536395    4.881974   17.100625    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.135998    2.432390   16.931538    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.682811    4.923109   17.098279    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.251611    2.443219   17.076632    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.217776    4.912609    9.869668    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644447    7.403273   10.006832    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709345    4.908724    9.979844    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.097752    7.393677    9.983100    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531594    8.210596   12.306432    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111090    5.752572   12.315621    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.051219    8.207874   12.322689    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.618800    5.741736   12.279744    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.041732    6.578290   14.646445    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469856    9.011481   14.615514    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.536348    6.580108   14.653359    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953854    9.013947   14.638836    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.735705   -0.001222   17.055303    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.974515    7.383542   17.060163    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838950    0.012043   16.930457    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.091522    7.413091   17.062959    ( 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 21:04:38  -185.847596  -3.08
iter:   2 21:07:47  -185.843658  -3.18  -2.64
iter:   3 21:10:56  -185.908329c -3.57  -2.68
iter:   4 21:14:06  -185.620136c -4.19  -2.58
iter:   5 21:17:15  -185.617118c -5.00  -3.32
iter:   6 21:20:25  -185.614183c -5.11  -3.41
iter:   7 21:23:34  -185.613432c -5.46  -3.57
iter:   8 21:26:45  -185.613257c -5.74  -3.69
iter:   9 21:29:55  -185.612976c -6.06  -3.81
iter:  10 21:33:05  -185.613980c -6.04  -3.85
iter:  11 21:36:15  -185.613164c -6.29  -3.86
iter:  12 21:39:25  -185.613219c -6.65  -4.04c
iter:  13 21:42:36  -185.613147c -6.69  -4.16c
iter:  14 21:45:46  -185.613081c -6.87  -4.30c
iter:  15 21:48:55  -185.612889c -6.94  -4.45c
iter:  16 21:52:04  -185.613088c -7.32  -4.57c
iter:  17 21:55:14  -185.612913c -7.49c -4.46c

Converged after 17 iterations.

Dipole moment: (-38.442820, -4.407029, -0.037202) |e|*Ang

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

Kinetic:       -347.097025
Potential:      +71.686280
External:        +0.000000
XC:             +95.832018
Entropy (-ST):   -3.489668
Local:           -4.289351
--------------------------
Free energy:   -187.357747
Extrapolated:  -185.612913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45328    1.43938
  0   476     -0.43294    1.35379
  0   477     -0.42142    1.30243
  0   478     -0.40248    1.21410

  1   475     -0.37759    1.09276
  1   476     -0.35324    0.97127
  1   477     -0.34792    0.94476
  1   478     -0.33429    0.87715


Fermi level: -0.35898

No gap

Forces in eV/Ang:
  0 Pd   -0.00246   -0.00960    0.00681
  1 Pd   -0.00013    0.00682    0.02567
  2 Pd   -0.00808   -0.00571   -0.02009
  3 Pd   -0.01199    0.02217    0.00688
  4 Pd    0.01767   -0.00068   -0.00818
  5 Pd    0.00004   -0.01633   -0.00705
  6 Au   -0.01335   -0.01214   -0.00420
  7 Pd   -0.00065    0.00710    0.00749
  8 Pd   -0.00834   -0.01173   -0.00165
  9 Au    0.01003   -0.00617   -0.00171
 10 Pd    0.00261   -0.00644   -0.00644
 11 Pd   -0.00246    0.00056   -0.02568
 12 Pd   -0.00239   -0.00283    0.00080
 13 Pd    0.00924    0.00375    0.00282
 14 Au   -0.00563    0.00043   -0.01691
 15 Pd   -0.00129    0.00114   -0.00916
 16 Pd    0.00076    0.01677    0.01103
 17 Au    0.00995   -0.01146    0.02634
 18 Pd   -0.00098    0.01186   -0.02531
 19 Pd   -0.00983   -0.00730   -0.02235
 20 Pd    0.01033   -0.00123   -0.00906
 21 Pd   -0.00340    0.00483   -0.00504
 22 Au    0.00804    0.00646    0.01154
 23 Pd   -0.00098   -0.00282    0.01801
 24 Pd    0.00500    0.00196   -0.01589
 25 Pd    0.01608    0.00796    0.00071
 26 Pd    0.00341    0.01323    0.00112
 27 Pd   -0.00618    0.00015   -0.01054
 28 Pd    0.00493   -0.00614   -0.02072
 29 Pd   -0.00145   -0.00804   -0.00644
 30 Pd   -0.01552    0.00393   -0.03181
 31 Pd   -0.00064   -0.00177   -0.00563
 32 Pd    0.00817   -0.01099    0.00313
 33 Pd    0.00061    0.01733    0.01704
 34 Pd    0.00843   -0.01291   -0.00247
 35 Pd    0.01210    0.00852    0.01165
 36 Pd    0.00828   -0.00350    0.00849
 37 Pd   -0.00269   -0.00025   -0.00146
 38 Pd   -0.00987   -0.00421    0.00256
 39 Pd    0.00234    0.00206   -0.01108
 40 Pd   -0.01470   -0.01808   -0.01179
 41 Au   -0.00491    0.00696   -0.02046
 42 Pd    0.01373    0.00176   -0.00149
 43 Pd   -0.00036   -0.00390   -0.00218
 44 Au    0.00184    0.00013    0.02613
 45 Pd    0.00153    0.00062    0.03330
 46 Au   -0.00954   -0.01152    0.00051
 47 Au   -0.00115    0.00264   -0.01484
 48 Au    0.00273    0.00704    0.00623
 49 Pd   -0.00585   -0.01000    0.00018
 50 Pd    0.00499    0.00140    0.00517
 51 Pd    0.01403   -0.01780    0.01112
 52 Pd    0.00223    0.00703    0.02406
 53 Au   -0.00732   -0.00636    0.00759
 54 Pd   -0.02315    0.01233   -0.00122
 55 Pd   -0.00113    0.00645    0.00885
 56 Pd   -0.00607    0.00847   -0.01044
 57 Pd   -0.00313    0.01891   -0.01271
 58 Pd   -0.00149    0.00262   -0.00187
 59 Pd   -0.00408   -0.00016   -0.01773
 60 Au   -0.00647   -0.00426   -0.00410
 61 Au    0.00298   -0.00344    0.02625
 62 Pd    0.00649   -0.00055    0.00926
 63 Au    0.00384    0.00450    0.00290

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    50.762    50.762   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    301.630   301.630   1.0% |
Hamiltonian:                                31.954     0.115   0.0% |
 Atomic:                                     5.299     3.321   0.0% |
  XC Correction:                             1.978     1.978   0.0% |
 Calculate atomic Hamiltonians:             19.484    19.484   0.1% |
 Communicate:                                0.104     0.104   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 6.861     6.861   0.0% |
LCAO initialization:                       257.308     0.434   0.0% |
 LCAO eigensolver:                          11.689     0.003   0.0% |
  Calculate projections:                     0.235     0.235   0.0% |
  DenseAtomicCorrection:                     0.163     0.163   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.587     1.587   0.0% |
  Potential matrix:                          9.612     9.612   0.0% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             242.184   242.184   0.8% |
 Set positions (LCAO WFS):                   3.001     0.711   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.613     1.613   0.0% |
  ST tci:                                    0.550     0.550   0.0% |
  mktci:                                     0.122     0.122   0.0% |
PWDescriptor:                                0.733     0.733   0.0% |
Redistribute:                                0.062     0.062   0.0% |
SCF-cycle:                               29582.717   890.675   2.9% ||
 Davidson:                               26119.381  6005.950  19.8% |-------|
  Apply H:                                1753.244  1722.821   5.7% |-|
   HMM T:                                   30.422    30.422   0.1% |
  Subspace diag:                          4096.908     0.050   0.0% |
   calc_h_matrix:                         2606.600   857.666   2.8% ||
    Apply H:                              1748.935  1716.943   5.7% |-|
     HMM T:                                 31.992    31.992   0.1% |
   diagonalize:                             76.640    76.640   0.3% |
   rotate_psi:                            1413.618  1413.618   4.7% |-|
  calc. matrices:                         9037.553  5548.625  18.3% |------|
   Apply H:                               3488.929  3428.489  11.3% |----|
    HMM T:                                  60.440    60.440   0.2% |
  diagonalize:                            2386.422  2386.422   7.9% |--|
  rotate_psi:                             2839.304  2839.304   9.4% |---|
 Density:                                 1581.787     0.010   0.0% |
  Atomic density matrices:                   3.706     3.706   0.0% |
  Mix:                                     624.494   624.494   2.1% ||
  Multipole moments:                         0.238     0.238   0.0% |
  Pseudo density:                          953.340   953.330   3.1% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              893.073     3.451   0.0% |
  Atomic:                                  158.793   106.459   0.4% |
   XC Correction:                           52.333    52.333   0.2% |
  Calculate atomic Hamiltonians:           545.006   545.006   1.8% ||
  Communicate:                               2.321     2.321   0.0% |
  Poisson:                                   2.492     2.492   0.0% |
  XC 3D grid:                              181.010   181.010   0.6% |
 Orthonormalize:                            97.800     0.003   0.0% |
  calc_s_matrix:                            16.122    16.122   0.1% |
  inverse-cholesky:                          1.108     1.108   0.0% |
  projections:                              53.669    53.669   0.2% |
  rotate_psi_s:                             26.898    26.898   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.059   110.059   0.4% |
-------------------------------------------------------------------
Total:                                             30335.227 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:56:06 2023
