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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 13:43:18 2023
Arch:   x86_64
Pid:    95058
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: 254.38 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     Pd     Pd     Pd               
                 Au     Pd    AAu    PPd    Pd     Au       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Au     Pd                 
                          Pd     Au     Au     Pd           
               Pd    PPd    PAu    PAu    Pd                
                                                            
                Pd    PPd    PPd    PPd    Pd               
           Pd    AAu    APd    PPd    Pd                    
                                                            
            Au     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 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 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 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 Au     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 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 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 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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 13:51:23  -238.545299
iter:   2 13:54:17  -221.546173  -1.33  -1.20
iter:   3 13:57:05  -214.804000  -1.24  -1.27
iter:   4 13:59:59  -229.255384  -0.77  -1.33
iter:   5 14:02:47  -198.980530  -1.12  -1.43
iter:   6 14:05:36  -189.264626  -1.88  -1.76
iter:   7 14:08:26  -187.631931  -2.35  -1.81
iter:   8 14:11:16  -187.672839  -2.11  -1.87
iter:   9 14:14:06  -185.239750  -2.30  -1.90
iter:  10 14:16:55  -184.913517  -2.89  -2.08
iter:  11 14:19:44  -184.783093c -3.02  -2.13
iter:  12 14:22:30  -184.722934c -3.17  -2.25
iter:  13 14:25:17  -184.768593c -3.23  -2.32
iter:  14 14:28:03  -184.602773c -3.50  -2.40
iter:  15 14:30:51  -184.467459c -3.66  -2.49
iter:  16 14:33:39  -184.395942c -3.66  -2.59
iter:  17 14:36:29  -184.371584c -3.75  -2.86
iter:  18 14:39:17  -184.367118c -4.34  -3.06
iter:  19 14:42:05  -184.366814c -4.76  -3.15
iter:  20 14:44:54  -184.366577c -5.08  -3.16
iter:  21 14:47:41  -184.361980c -5.31  -3.20
iter:  22 14:50:29  -184.361329c -5.12  -3.32
iter:  23 14:53:16  -184.360866c -5.35  -3.38
iter:  24 14:56:04  -184.360753c -5.76  -3.49
iter:  25 14:58:51  -184.360685c -5.94  -3.53
iter:  26 15:01:59  -184.362324c -5.81  -3.58
iter:  27 15:04:49  -184.360439c -5.83  -3.55
iter:  28 15:07:41  -184.360465c -6.28  -3.75
iter:  29 15:10:29  -184.360519c -6.35  -3.79
iter:  30 15:13:20  -184.360543c -6.58  -3.84
iter:  31 15:16:12  -184.360616c -6.47  -3.88
iter:  32 15:19:03  -184.360847c -6.62  -3.88
iter:  33 15:21:52  -184.360585c -6.65  -3.90
iter:  34 15:24:38  -184.360603c -6.93  -4.01c
iter:  35 15:27:28  -184.360524c -6.80  -4.06c
iter:  36 15:30:19  -184.360469c -6.95  -4.15c
iter:  37 15:33:10  -184.360420c -7.34  -4.22c
iter:  38 15:35:59  -184.360459c -7.55c -4.23c

Converged after 38 iterations.

Dipole moment: (-34.680872, 1.292442, -0.001840) |e|*Ang

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

Kinetic:       -301.588594
Potential:      +34.810017
External:        +0.000000
XC:             +88.433389
Entropy (-ST):   -3.450809
Local:           -4.289866
--------------------------
Free energy:   -186.085864
Extrapolated:  -184.360459

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43439    1.43291
  0   476     -0.42268    1.38416
  0   477     -0.41375    1.34549
  0   478     -0.39634    1.26664

  1   475     -0.37279    1.15423
  1   476     -0.34753    1.02916
  1   477     -0.33362    0.95964
  1   478     -0.32235    0.90359


Fermi level: -0.34169

No gap

Forces in eV/Ang:
  0 Pd   -0.01934   -0.06619   -0.20273
  1 Pd    0.13770   -0.14917   -0.10025
  2 Pd    0.07830    0.05579   -0.17687
  3 Pd    0.07241   -0.11735    0.07419
  4 Pd   -0.07764    0.03384   -0.24361
  5 Pd    0.17112    0.12318   -0.10883
  6 Pd    0.09269    0.00895    0.20168
  7 Au    0.03967    0.42066    0.00450
  8 Pd   -0.09305    0.06586    0.10765
  9 Pd   -0.37401    0.08143   -0.23870
 10 Au   -0.48732   -0.02509   -0.02182
 11 Au    0.15314    0.31432   -0.21465
 12 Pd    0.07674    0.04374    0.10753
 13 Pd    0.07251   -0.09957    0.34900
 14 Au   -0.12426    0.07483    0.62707
 15 Pd   -0.14569   -0.07846    0.06259
 16 Au    0.20479   -0.01002   -0.44489
 17 Pd    0.01115    0.07706   -0.05562
 18 Pd    0.14009   -0.00440    0.07199
 19 Pd    0.00596   -0.11239   -0.17805
 20 Au    0.36625   -0.21621    0.00828
 21 Pd    0.00210   -0.21839   -0.09168
 22 Au   -0.24810   -0.27903   -0.21120
 23 Pd   -0.00088   -0.07980    0.17125
 24 Pd   -0.03186    0.01661   -0.02880
 25 Pd    0.17161    0.00978    0.40230
 26 Pd    0.10164    0.07231    0.07756
 27 Pd   -0.17512   -0.08880    0.09246
 28 Pd   -0.15056    0.08566    0.21184
 29 Pd   -0.24151    0.10380   -0.06042
 30 Pd    0.00114   -0.01116   -0.11451
 31 Pd    0.10303    0.10814   -0.06927
 32 Pd    0.00920   -0.00038    0.11003
 33 Pd   -0.13923    0.02385    0.11183
 34 Pd   -0.06981   -0.11191    0.08181
 35 Au   -0.10810   -0.16388   -0.45660
 36 Pd    0.03241    0.06085    0.37993
 37 Pd   -0.16424    0.08474   -0.11934
 38 Pd   -0.04167    0.09942   -0.10701
 39 Pd   -0.04128   -0.02605   -0.42660
 40 Au    0.36676    0.20460    0.00948
 41 Pd    0.15959    0.09212   -0.22878
 42 Pd    0.19473    0.18071    0.10420
 43 Pd    0.10893   -0.07903   -0.22491
 44 Pd    0.08334   -0.10639   -0.03509
 45 Pd    0.06626   -0.12823   -0.11025
 46 Au   -0.10957   -0.16983    0.43231
 47 Pd    0.01364   -0.03689    0.08491
 48 Pd   -0.19879    0.11747    0.02452
 49 Pd   -0.00561    0.06345   -0.04954
 50 Au   -0.11098    0.17032   -0.46279
 51 Pd   -0.02157    0.22593    0.07194
 52 Pd   -0.17031   -0.08213   -0.24072
 53 Pd    0.01706    0.11475    0.39296
 54 Pd    0.08336   -0.03396   -0.10511
 55 Pd   -0.01914   -0.02131    0.20917
 56 Pd   -0.17413   -0.09575   -0.36212
 57 Au   -0.23650   -0.24080   -0.22992
 58 Pd    0.08894   -0.34203   -0.24091
 59 Au    0.24215   -0.12544    0.21185
 60 Pd    0.07510    0.04318    0.02651
 61 Pd    0.08058    0.00333    0.08251
 62 Pd    0.06134    0.10117    0.31913
 63 Au    0.08389    0.03865    0.64255

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700338   -0.006619    9.979727    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134806    2.442455    9.989975    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547631    0.005579    9.982313    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965806    2.445637   10.007419    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.369565    3.279880   12.292471    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975677    0.831442   12.305950    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549070    3.277391   12.337001    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125003    0.861190   12.317282    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530495    1.644834   14.644430    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921164    4.103763   14.609795    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.328597    1.635740   14.631483    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.811408    4.127052   14.612201    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222532    4.919118   16.961251    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803345    2.447415   16.985398    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364904    4.922227   17.013204    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943996    2.449526   16.956757    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.560280    4.913742    9.955511    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.959680    7.379823    9.994438    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391339    4.914304   10.007199    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796690    7.360877    9.982195    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.251483    8.169619   12.317661    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796304    5.712029   12.307664    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.352520    8.163337   12.295713    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958477    5.725888   12.333958    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374143    6.554653   14.630785    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813254    9.011342   14.673895    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225022    6.560223   14.641421    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616110    9.001484   14.642911    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362273    0.008566   16.971682    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609472    7.382496   16.944456    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539915   -0.001116   16.939047    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806397    7.382930   16.943571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378249   -0.000038   10.011003    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.782171    2.459757   10.011183    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.857762   -0.011191   10.008181    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272698    2.440984    9.954340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705513    3.282581   12.354825    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267083    0.827598   12.304899    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.210691    3.286438   12.306131    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791966    0.816519   12.274172    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.251535    1.658708   14.634614    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.649582    4.104832   14.610787    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.721745    1.656319   14.644086    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.131929    4.087718   14.611174    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548134    4.904105   16.946989    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127663    2.444549   16.939472    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.691314    4.897761   16.993729    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.284871    2.453683   16.958989    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194980    4.926491   10.002452    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633061    7.378461    9.995046    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.691173    4.931776    9.953721    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118879    7.394710   10.007194    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.522770    8.183027   12.292761    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122743    5.745344   12.356128    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060723    8.187844   12.306321    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.631709    5.731737   12.337749    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.034974    6.543417   14.597453    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.447501    8.986284   14.610673    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548695    6.518789   14.609574    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.982780    8.997820   14.654850    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709782    0.004318   16.953149    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966623    7.372449   16.958749    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.870877    0.010117   16.982411    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129425    7.375981   17.014753    ( 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 15:40:39  -189.547926  -1.54
iter:   2 15:43:35  -190.284493  -1.98  -1.98
iter:   3 15:46:29  -189.522985  -2.20  -1.96
iter:   4 15:49:19  -185.147959  -2.77  -1.98
iter:   5 15:52:14  -184.871684  -3.20  -2.42
iter:   6 15:55:13  -184.732974c -3.35  -2.55
iter:   7 15:58:11  -184.681145c -3.41  -2.70
iter:   8 16:01:08  -184.675036c -3.75  -2.86
iter:   9 16:04:04  -184.676055c -4.47  -2.97
iter:  10 16:07:02  -184.667879c -4.72  -2.98
iter:  11 16:10:02  -184.658982c -4.66  -3.04
iter:  12 16:12:58  -184.658470c -4.76  -3.19
iter:  13 16:15:55  -184.658186c -5.12  -3.29
iter:  14 16:18:53  -184.657886c -5.43  -3.37
iter:  15 16:21:49  -184.660379c -5.40  -3.42
iter:  16 16:24:47  -184.659563c -5.42  -3.33
iter:  17 16:27:48  -184.656376c -5.62  -3.41
iter:  18 16:30:45  -184.656013c -5.98  -3.61
iter:  19 16:33:46  -184.655873c -5.95  -3.68
iter:  20 16:36:42  -184.655795c -5.80  -3.75
iter:  21 16:39:40  -184.655901c -6.07  -3.85
iter:  22 16:42:51  -184.655939c -6.21  -3.78
iter:  23 16:46:41  -184.655623c -6.57  -3.88
iter:  24 16:49:57  -184.655632c -6.81  -4.02c
iter:  25 16:52:57  -184.655704c -6.95  -4.07c
iter:  26 16:55:58  -184.655782c -6.78  -4.13c
iter:  27 16:59:03  -184.655754c -7.08  -4.20c
iter:  28 17:01:56  -184.655909c -7.14  -4.18c
iter:  29 17:04:56  -184.655807c -7.35  -4.17c
iter:  30 17:07:52  -184.655810c -7.54c -4.34c

Converged after 30 iterations.

Dipole moment: (-36.353190, 0.980763, -0.007893) |e|*Ang

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

Kinetic:       -319.224180
Potential:      +49.898817
External:        +0.000000
XC:             +90.638335
Entropy (-ST):   -3.462968
Local:           -4.237299
--------------------------
Free energy:   -186.387294
Extrapolated:  -184.655810

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44036    1.43611
  0   476     -0.43133    1.39886
  0   477     -0.41518    1.32886
  0   478     -0.39618    1.24166

  1   475     -0.38017    1.16497
  1   476     -0.35371    1.03418
  1   477     -0.34476    0.98942
  1   478     -0.33068    0.91921


Fermi level: -0.34687

No gap

Forces in eV/Ang:
  0 Pd    0.03815   -0.04602   -0.06530
  1 Pd    0.02390    0.03425   -0.02774
  2 Pd    0.01184   -0.02251   -0.03195
  3 Pd    0.00461   -0.04279    0.01196
  4 Pd   -0.01589    0.00350   -0.01320
  5 Pd   -0.00651   -0.02426   -0.04326
  6 Pd    0.04360    0.10323   -0.10528
  7 Au   -0.00065   -0.17943   -0.00181
  8 Pd   -0.07312   -0.01831    0.03288
  9 Pd    0.06096    0.00738    0.04872
 10 Au    0.11225    0.09207    0.02414
 11 Au   -0.13151   -0.02275    0.15675
 12 Pd   -0.01394   -0.01726    0.01859
 13 Pd   -0.00984   -0.00297    0.03846
 14 Au    0.01556   -0.05543    0.21551
 15 Pd   -0.04475    0.01071    0.05887
 16 Au    0.01516    0.01203   -0.12810
 17 Pd   -0.01916   -0.01867   -0.10551
 18 Pd    0.02376    0.02714    0.01471
 19 Pd    0.02921   -0.00582   -0.07506
 20 Au   -0.12084    0.08913   -0.03546
 21 Pd    0.00337    0.01804   -0.06090
 22 Au    0.13464    0.07970   -0.03124
 23 Pd   -0.04436   -0.09457   -0.09452
 24 Pd    0.05194   -0.07531    0.08030
 25 Pd    0.04819    0.01832   -0.06789
 26 Pd   -0.01045    0.02152    0.05174
 27 Pd   -0.04448   -0.00724    0.02065
 28 Pd   -0.02268    0.01795    0.08079
 29 Pd   -0.00775    0.01554   -0.04151
 30 Pd    0.02253    0.03433    0.03101
 31 Pd    0.00948   -0.00551   -0.00393
 32 Pd   -0.03331   -0.02591   -0.02059
 33 Pd   -0.04784    0.02802    0.00237
 34 Pd   -0.01197   -0.05242   -0.04334
 35 Au    0.01015    0.01734   -0.20666
 36 Pd   -0.05308    0.11908   -0.12964
 37 Pd   -0.01036   -0.00141   -0.05186
 38 Pd    0.03531   -0.01632   -0.16250
 39 Pd    0.00509    0.05175    0.00604
 40 Au   -0.12292   -0.05135    0.02065
 41 Pd    0.11309    0.09678    0.05155
 42 Pd    0.08804    0.00329    0.07360
 43 Pd   -0.04471    0.02391    0.10360
 44 Pd   -0.03169   -0.05063   -0.05077
 45 Pd    0.02610   -0.03002   -0.02686
 46 Au    0.02509   -0.00331    0.13248
 47 Pd    0.02000   -0.00490    0.07645
 48 Pd   -0.02681    0.04464    0.00838
 49 Pd   -0.00512    0.02880   -0.06196
 50 Au    0.00696    0.01052   -0.10442
 51 Pd   -0.02126    0.01204    0.01266
 52 Pd   -0.02048   -0.01753   -0.00802
 53 Pd    0.00360   -0.05740   -0.12119
 54 Pd    0.00398   -0.00438   -0.09710
 55 Pd    0.03732   -0.10170   -0.09858
 56 Pd   -0.00026   -0.06905    0.14088
 57 Au    0.05397    0.00199    0.08409
 58 Pd   -0.04998    0.02148    0.08797
 59 Au   -0.05470    0.01189    0.00926
 60 Pd    0.03488    0.05984    0.09533
 61 Pd    0.01434   -0.01163    0.05251
 62 Pd   -0.02133    0.03087    0.07076
 63 Au   -0.01317   -0.01041    0.19960

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703966   -0.012107    9.970589    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138938    2.444076    9.985918    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549803    0.003989    9.976878    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967172    2.439842   10.009552    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.366990    3.280655   12.288109    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977140    0.830511   12.300213    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554641    3.287968   12.328829    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.125430    0.848220   12.317155    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521926    1.643795   14.649100    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.922702    4.105523   14.611772    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.333929    1.644763   14.633660    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799975    4.128647   14.625430    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222071    4.917911   16.964470    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803247    2.445878   16.993630    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364939    4.917536   17.042839    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937650    2.449638   16.963503    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.564359    4.914838    9.937000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957876    7.378886    9.983050    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395487    4.917002   10.009585    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799725    7.358892    9.972374    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.243777    8.175972   12.314169    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796671    5.711148   12.300352    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363091    8.167955   12.289924    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953969    5.715308   12.326499    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379014    6.547224   14.638569    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.820271    9.013321   14.672006    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.225225    6.563303   14.647630    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.609427    8.999648   14.646152    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.358105    0.011450   16.982503    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.605688    7.385360   16.939497    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.542213    0.002227   16.940770    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808637    7.383715   16.942312    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.374987   -0.002669   10.010282    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.775592    2.462894   10.012812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855683   -0.017895   10.004803    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.272385    2.440708    9.927719    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700533    3.295410   12.346397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.263994    0.828507   12.298159    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.213754    3.286017   12.288327    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791970    0.821442   12.269490    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.243624    1.656041   14.636825    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.663029    4.115789   14.613174    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.733088    1.658896   14.652841    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128748    4.089161   14.618886    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.545955    4.897650   16.941406    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131131    2.439914   16.935380    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.692498    4.895317   17.012528    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287068    2.452728   16.967794    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189793    4.932475   10.003607    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.632473    7.382168    9.988150    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.690501    4.934957    9.937388    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.116457    7.398735   10.009371    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.518579    8.180230   12.288959    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123319    5.740948   12.348718    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062161    8.186979   12.295171    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635255    5.721161   12.330351    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.032786    6.535228   14.607243    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.450038    8.983497   14.616345    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544731    6.516722   14.615503    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.980239    8.997469   14.658418    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714250    0.010921   16.963144    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969078    7.371312   16.965097    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869475    0.014503   16.993546    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129131    7.375406   17.042966    ( 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 17:12:09  -186.157152  -2.38
iter:   2 17:15:05  -187.087525  -2.34  -2.22
iter:   3 17:18:06  -186.387297  -2.68  -2.18
iter:   4 17:21:07  -184.753451  -3.41  -2.21
iter:   5 17:24:12  -184.723196  -4.23  -2.92
iter:   6 17:27:07  -184.712363c -4.29  -3.07
iter:   7 17:30:02  -184.708399c -4.76  -3.18
iter:   8 17:32:58  -184.705773c -4.83  -3.33
iter:   9 17:35:53  -184.705067c -5.39  -3.44
iter:  10 17:38:47  -184.707222c -5.56  -3.53
iter:  11 17:41:40  -184.705115c -5.60  -3.47
iter:  12 17:44:36  -184.704659c -5.86  -3.64
iter:  13 17:47:32  -184.704672c -6.01  -3.81
iter:  14 17:50:27  -184.704596c -6.31  -3.89
iter:  15 17:53:26  -184.704420c -6.48  -4.00c
iter:  16 17:56:28  -184.704602c -6.46  -4.00c
iter:  17 17:59:29  -184.704208c -6.58  -3.99
iter:  18 18:02:24  -184.704146c -6.89  -4.18c
iter:  19 18:05:19  -184.704131c -7.11  -4.32c
iter:  20 18:08:14  -184.704154c -6.77  -4.42c
iter:  21 18:11:07  -184.704125c -7.50c -4.59c

Converged after 21 iterations.

Dipole moment: (-36.836242, 0.755530, -0.009847) |e|*Ang

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

Kinetic:       -324.260462
Potential:      +54.000727
External:        +0.000000
XC:             +91.625539
Entropy (-ST):   -3.463499
Local:           -4.338179
--------------------------
Free energy:   -186.435875
Extrapolated:  -184.704125

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44515    1.43737
  0   476     -0.43390    1.39077
  0   477     -0.41908    1.32622
  0   478     -0.39905    1.23404

  1   475     -0.38481    1.16573
  1   476     -0.35676    1.02701
  1   477     -0.35032    0.99484
  1   478     -0.33334    0.91015


Fermi level: -0.35136

No gap

Forces in eV/Ang:
  0 Pd    0.02665   -0.00467   -0.04705
  1 Pd   -0.00719    0.02206    0.01098
  2 Pd   -0.01572   -0.01405   -0.04025
  3 Pd   -0.01290   -0.01077   -0.03645
  4 Pd    0.02628   -0.00111    0.05943
  5 Pd   -0.02667   -0.01347    0.04899
  6 Pd   -0.04845   -0.00918   -0.06511
  7 Au   -0.02631    0.01888   -0.03306
  8 Pd    0.05263    0.01430   -0.05648
  9 Pd    0.05689   -0.00737    0.07251
 10 Au    0.04108   -0.01172    0.02813
 11 Au    0.00891   -0.04231    0.06252
 12 Pd   -0.00665   -0.02560    0.01976
 13 Pd   -0.01453    0.00483    0.02222
 14 Au    0.00452   -0.03590    0.14925
 15 Pd    0.00676    0.01153    0.04060
 16 Au   -0.01510    0.00710   -0.11178
 17 Pd    0.00144   -0.01394   -0.05712
 18 Pd   -0.01321    0.02104   -0.03865
 19 Pd    0.01563    0.01996   -0.07223
 20 Au   -0.00809   -0.02145   -0.03072
 21 Pd    0.00682    0.03129    0.04728
 22 Au   -0.01570   -0.01038    0.02188
 23 Pd   -0.00487    0.04720   -0.05651
 24 Pd   -0.01053   -0.00742    0.03068
 25 Pd   -0.05763   -0.01220   -0.05138
 26 Pd   -0.02253   -0.03465   -0.04396
 27 Pd    0.07787    0.04531   -0.03477
 28 Pd    0.01084    0.00623    0.02169
 29 Pd    0.03930   -0.00596    0.01136
 30 Pd    0.01218    0.01239    0.06806
 31 Pd   -0.02181   -0.00534    0.02494
 32 Pd   -0.01454   -0.00543   -0.06558
 33 Pd   -0.00873    0.00428   -0.05417
 34 Pd    0.00701   -0.00305   -0.05595
 35 Au    0.02031    0.00075   -0.13796
 36 Pd    0.00730   -0.03639   -0.14339
 37 Pd    0.03549    0.01648   -0.02136
 38 Pd    0.01744   -0.02697   -0.00268
 39 Pd    0.00602    0.01718    0.07487
 40 Au   -0.02089    0.03063   -0.00262
 41 Pd   -0.04697   -0.03304    0.06482
 42 Pd   -0.06953   -0.02203   -0.02423
 43 Pd   -0.01539    0.02451    0.04620
 44 Pd   -0.01860   -0.00887   -0.00598
 45 Pd    0.00500    0.00905    0.05508
 46 Au    0.01804    0.01607    0.11618
 47 Pd   -0.00416    0.00068    0.02904
 48 Pd    0.02587    0.01640   -0.05175
 49 Pd   -0.01721    0.00552   -0.04879
 50 Au    0.01822   -0.00674   -0.09040
 51 Pd   -0.00842   -0.04036   -0.04024
 52 Pd    0.06309   -0.01458    0.05098
 53 Pd   -0.00177   -0.03448   -0.10849
 54 Pd   -0.04083   -0.02257    0.03509
 55 Pd    0.00040    0.03469   -0.07638
 56 Pd    0.05649    0.02896    0.11156
 57 Au   -0.01858   -0.00677    0.09567
 58 Pd   -0.03892    0.06306    0.07769
 59 Au    0.00242    0.01349   -0.01442
 60 Pd    0.00369    0.00637    0.06020
 61 Pd    0.00203   -0.00329    0.03054
 62 Pd   -0.01839   -0.00368    0.02702
 63 Au   -0.01340    0.00586    0.10818

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709523   -0.016200    9.958033    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.141023    2.447219    9.984573    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549324    0.001472    9.967480    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966582    2.434496   10.006245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.368661    3.281118   12.292382    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975249    0.828786   12.302972    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551780    3.292824   12.316422    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.122336    0.845450   12.312663    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.523635    1.645451   14.644718    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929351    4.105945   14.621448    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.340057    1.648219   14.638573    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.795406    4.125446   14.640315    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221299    4.914001   16.969503    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801602    2.445149   17.003066    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364944    4.910406   17.082962    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934204    2.450859   16.973125    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.565687    4.916368    9.909179    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957095    7.376864    9.968590    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396784    4.921348   10.006116    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803589    7.359878    9.956168    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.240120    8.175639   12.308088    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797808    5.713755   12.302068    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365780    8.167802   12.288499    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950733    5.715205   12.315502    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380222    6.542065   14.646993    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.817396    9.012861   14.666036    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.222823    6.560769   14.645660    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615193    9.004241   14.643795    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356426    0.014363   16.992660    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.607597    7.386715   16.937888    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545169    0.005745   16.950325    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807502    7.383986   16.944596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371215   -0.004904   10.001610    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.769964    2.465381   10.007024    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.855086   -0.022696    9.995766    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.274394    2.439832    9.891688    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698832    3.298157   12.324218    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266175    0.831665   12.290842    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217639    3.282651   12.277258    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792575    0.826433   12.274738    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.238134    1.659656   14.637785    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.665202    4.118072   14.622101    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.731203    1.658313   14.655110    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125408    4.092883   14.628374    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542629    4.892238   16.937236    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134117    2.437840   16.939890    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.695049    4.895230   17.041041    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287833    2.452088   16.977151    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.189311    4.938685    9.997437    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.629795    7.385346    9.977406    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.692009    4.936722    9.913595    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113834    7.396742   10.005568    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523809    8.176261   12.292432    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123497    5.734377   12.331875    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.057914    8.183282   12.292988    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.637239    5.719672   12.316908    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.038254    6.533960   14.626012    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.447807    8.979789   14.631289    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.537683    6.522301   14.628122    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.980325    8.998453   14.659580    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717675    0.015766   16.977075    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971157    7.370236   16.973240    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866510    0.017021   17.005136    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.127582    7.376058   17.076837    ( 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 18:15:20  -186.595598  -2.30
iter:   2 18:18:14  -185.924781  -2.26  -2.14
iter:   3 18:21:09  -185.983578  -2.94  -2.39
iter:   4 18:24:05  -184.802364  -3.48  -2.26
iter:   5 18:27:02  -184.763538  -4.37  -2.82
iter:   6 18:29:57  -184.751171c -4.20  -3.01
iter:   7 18:32:55  -184.744995c -4.75  -3.13
iter:   8 18:35:52  -184.742535c -4.78  -3.28
iter:   9 18:38:51  -184.741815c -5.33  -3.41
iter:  10 18:41:49  -184.745492c -5.37  -3.49
iter:  11 18:44:47  -184.743176c -5.42  -3.41
iter:  12 18:47:44  -184.741571c -5.62  -3.48
iter:  13 18:50:39  -184.741009c -5.92  -3.80
iter:  14 18:53:15  -184.740882c -6.46  -3.85
iter:  15 18:55:55  -184.740665c -6.58  -3.94
iter:  16 18:58:35  -184.740539c -6.28  -3.99
iter:  17 19:01:15  -184.740210c -6.42  -3.99
iter:  18 19:03:58  -184.740245c -6.69  -4.06c
iter:  19 19:06:46  -184.740167c -7.14  -4.28c
iter:  20 19:09:36  -184.740172c -6.91  -4.36c
iter:  21 19:12:25  -184.740175c -7.39  -4.51c
iter:  22 19:15:14  -184.740212c -7.65c -4.58c

Converged after 22 iterations.

Dipole moment: (-36.670304, 0.826533, -0.010087) |e|*Ang

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

Kinetic:       -333.317005
Potential:      +61.517236
External:        +0.000000
XC:             +93.137018
Entropy (-ST):   -3.456219
Local:           -4.349350
--------------------------
Free energy:   -186.468322
Extrapolated:  -184.740212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45001    1.43695
  0   476     -0.43651    1.38079
  0   477     -0.42476    1.32946
  0   478     -0.40279    1.22829

  1   475     -0.38752    1.15475
  1   476     -0.35974    1.01713
  1   477     -0.35376    0.98724
  1   478     -0.33603    0.89891


Fermi level: -0.35632

No gap

Forces in eV/Ang:
  0 Pd   -0.00316    0.01129   -0.02150
  1 Pd   -0.01361   -0.00200   -0.02721
  2 Pd   -0.01663    0.00480   -0.02012
  3 Pd   -0.00703    0.01396   -0.02021
  4 Pd    0.01530    0.01647    0.03387
  5 Pd   -0.01106    0.00488    0.01439
  6 Pd   -0.02643   -0.01522    0.00422
  7 Au   -0.01131    0.05911   -0.03069
  8 Pd    0.04075    0.02500   -0.03482
  9 Pd   -0.00265    0.02343    0.01674
 10 Au   -0.01717   -0.04743    0.04214
 11 Au    0.04876    0.00671    0.00239
 12 Pd    0.00490    0.00123    0.02925
 13 Pd   -0.00549   -0.00359    0.03694
 14 Au   -0.00111    0.01009    0.05993
 15 Pd    0.02629   -0.00741    0.01610
 16 Au   -0.00335   -0.00888   -0.07066
 17 Pd    0.01511    0.01119   -0.01153
 18 Pd   -0.01438    0.00047   -0.02528
 19 Pd   -0.01467    0.02002   -0.02836
 20 Au    0.02575   -0.03106   -0.02218
 21 Pd   -0.00107   -0.01431    0.04212
 22 Au   -0.05498   -0.03869   -0.02600
 23 Pd   -0.00516    0.04529    0.00776
 24 Pd   -0.05526   -0.00152    0.02555
 25 Pd   -0.02050   -0.00242    0.01892
 26 Pd    0.01856   -0.01697   -0.04622
 27 Pd    0.01548    0.01238   -0.01437
 28 Pd    0.01164    0.00163    0.01329
 29 Pd    0.01619   -0.00710    0.01565
 30 Pd   -0.00470   -0.01405    0.00154
 31 Pd   -0.01226   -0.00440    0.01246
 32 Pd    0.01184    0.00595   -0.01284
 33 Pd    0.02030   -0.01286   -0.03407
 34 Pd    0.00452    0.01984   -0.00611
 35 Au   -0.00875   -0.01485   -0.05282
 36 Pd   -0.00322   -0.04947   -0.04189
 37 Pd    0.01533    0.01575   -0.05067
 38 Pd    0.01308    0.00798    0.02343
 39 Pd    0.00129   -0.05535    0.01450
 40 Au    0.05118    0.00316    0.00966
 41 Pd   -0.03750   -0.03871    0.00158
 42 Pd   -0.06632    0.00434   -0.04597
 43 Pd   -0.01509   -0.00478   -0.05029
 44 Pd    0.00965    0.02787    0.04473
 45 Pd   -0.01312    0.01081    0.04114
 46 Au   -0.00912    0.00466    0.06259
 47 Pd   -0.00855   -0.00265    0.00062
 48 Pd    0.02852   -0.01844   -0.05416
 49 Pd   -0.00035   -0.00565   -0.03914
 50 Au   -0.00370   -0.00998   -0.07574
 51 Pd    0.00499   -0.01768   -0.03213
 52 Pd    0.00896    0.01656    0.02820
 53 Pd   -0.00731    0.00347   -0.01017
 54 Pd    0.01639   -0.01101    0.06083
 55 Pd    0.01696    0.04276    0.00316
 56 Pd    0.02560    0.00732    0.01132
 57 Au    0.00430    0.00650    0.04360
 58 Pd    0.00114    0.01492    0.00737
 59 Au   -0.00080    0.02447    0.02873
 60 Pd   -0.01313   -0.02579    0.00061
 61 Pd   -0.00614    0.00013    0.01487
 62 Pd    0.00591   -0.01503   -0.00280
 63 Au    0.00826    0.01467    0.05875

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711549   -0.017361    9.949401    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.140889    2.448324    9.979184    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547603    0.000993    9.960983    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965891    2.433387   10.003427    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370304    3.283740   12.296684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.973661    0.828646   12.303629    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549387    3.295456   12.311318    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120230    0.848059   12.307415    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526716    1.648833   14.640509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.931301    4.109825   14.626739    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.341338    1.645574   14.646241    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.797020    4.125950   14.648655    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221576    4.912884   16.975642    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.800388    2.444058   17.012718    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.364930    4.908582   17.109503    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935039    2.450206   16.979693    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.566732    4.915853    9.887466    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958380    7.377584    9.959998    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396381    4.923280   10.002650    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803428    7.362275    9.945554    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.239831    8.173726   12.302495    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798025    5.712225   12.305782    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.362702    8.164317   12.282762    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947748    5.717812   12.311468    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374559    6.538132   14.655083    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816255    9.013118   14.666333    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224864    6.558898   14.640947    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.616364    9.006363   14.642358    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356371    0.016130   17.000237    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609153    7.386919   16.938033    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.545946    0.005724   16.953263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806249    7.383599   16.946429    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370907   -0.005475    9.997646    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.769423    2.465200   10.001546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854926   -0.023202    9.991750    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273600    2.437658    9.867880    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696235    3.296337   12.310397    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267836    0.834745   12.280019    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221392    3.282804   12.272012    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792924    0.821561   12.276630    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240918    1.659698   14.640098    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.665041    4.116955   14.625264    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.725413    1.659520   14.652192    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121379    4.093588   14.626334    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542417    4.892803   16.940635    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.134078    2.437400   16.945210    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694847    4.895169   17.061893    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287569    2.451287   16.982220    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191540    4.939419    9.989012    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.628985    7.386472    9.967339    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.691688    4.936656    9.892808    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.113144    7.395063   10.001009    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524840    8.176826   12.295975    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122706    5.731814   12.323919    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059725    8.180710   12.297142    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641281    5.721579   12.311707    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042356    6.531915   14.635338    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.449077    8.979178   14.642707    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534875    6.525158   14.634127    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.979086    9.002061   14.664855    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718072    0.015489   16.983579    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.971525    7.369624   16.979166    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866152    0.016908   17.010779    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.128216    7.377987   17.101388    ( 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 19:19:19  -185.555554  -2.68
iter:   2 19:22:08  -185.669097  -2.60  -2.32
iter:   3 19:24:56  -185.723428c -3.07  -2.41
iter:   4 19:27:39  -184.774959  -3.68  -2.31
iter:   5 19:30:26  -184.763291  -4.66  -3.04
iter:   6 19:33:15  -184.757216c -4.48  -3.19
iter:   7 19:36:02  -184.754457c -5.00  -3.34
iter:   8 19:38:52  -184.753488c -5.34  -3.49
iter:   9 19:41:40  -184.753484c -5.92  -3.59
iter:  10 19:44:29  -184.753506c -5.57  -3.64
iter:  11 19:47:16  -184.754942c -5.75  -3.70
iter:  12 19:50:03  -184.752923c -6.05  -3.60
iter:  13 19:52:51  -184.752706c -6.58  -3.97
iter:  14 19:55:40  -184.752463c -6.69  -4.00c
iter:  15 19:58:29  -184.752449c -6.68  -4.10c
iter:  16 20:01:19  -184.752182c -6.81  -4.17c
iter:  17 20:04:08  -184.752338c -6.93  -4.25c
iter:  18 20:06:59  -184.752147c -7.12  -4.16c
iter:  19 20:09:47  -184.752155c -7.46c -4.33c

Converged after 19 iterations.

Dipole moment: (-36.908046, 1.003365, -0.011714) |e|*Ang

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

Kinetic:       -340.924296
Potential:      +67.939686
External:        +0.000000
XC:             +94.329427
Entropy (-ST):   -3.451277
Local:           -4.371333
--------------------------
Free energy:   -186.477794
Extrapolated:  -184.752155

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45353    1.43671
  0   476     -0.43961    1.37871
  0   477     -0.42890    1.33191
  0   478     -0.40589    1.22600

  1   475     -0.38925    1.14571
  1   476     -0.36248    1.01287
  1   477     -0.35619    0.98142
  1   478     -0.33870    0.89437


Fermi level: -0.35990

No gap

Forces in eV/Ang:
  0 Pd   -0.01722    0.01792   -0.01123
  1 Pd   -0.01252   -0.00030   -0.03176
  2 Pd    0.00079    0.01183   -0.00433
  3 Pd    0.00878    0.02390    0.00550
  4 Pd    0.01274   -0.00712    0.02459
  5 Pd    0.00954    0.01517    0.00607
  6 Pd   -0.00159    0.00402    0.01219
  7 Au    0.00136    0.01996    0.00538
  8 Pd   -0.00234    0.02620   -0.00601
  9 Pd   -0.01696    0.00823    0.00955
 10 Au   -0.00965   -0.01016   -0.00119
 11 Au    0.02725   -0.00236   -0.00495
 12 Pd    0.00559    0.02002    0.01501
 13 Pd    0.00767    0.00421    0.02293
 14 Au    0.00361    0.02111   -0.01311
 15 Pd    0.00694    0.00098   -0.00363
 16 Au   -0.00038   -0.00421    0.00112
 17 Pd   -0.00515    0.00623    0.00873
 18 Pd   -0.00390   -0.01417    0.00542
 19 Pd   -0.01354   -0.00415    0.00391
 20 Au    0.01454   -0.01378   -0.00651
 21 Pd    0.00053   -0.01783    0.01422
 22 Au   -0.03153   -0.01393    0.02535
 23 Pd   -0.02085    0.01636    0.01039
 24 Pd   -0.03375    0.01873    0.00727
 25 Pd   -0.01816   -0.00064   -0.00244
 26 Pd    0.01347    0.00239   -0.01931
 27 Pd   -0.00809   -0.01505   -0.00882
 28 Pd    0.00204   -0.01857    0.01728
 29 Pd    0.00354   -0.00955    0.00391
 30 Pd   -0.01553   -0.01450   -0.02460
 31 Pd    0.00330   -0.01005   -0.00345
 32 Pd    0.01383    0.00774    0.01678
 33 Pd    0.01625   -0.01308    0.00669
 34 Pd   -0.00565    0.01581    0.01060
 35 Au   -0.01774   -0.00453    0.01035
 36 Pd   -0.01176   -0.01598   -0.01818
 37 Pd   -0.00561    0.00276   -0.02808
 38 Pd   -0.00444    0.00356    0.02205
 39 Pd   -0.00424   -0.02731    0.01239
 40 Au    0.01727    0.01679   -0.01743
 41 Pd   -0.00847   -0.01533   -0.00707
 42 Pd   -0.00205    0.00740   -0.03560
 43 Pd   -0.00863   -0.01029   -0.03036
 44 Pd    0.00335    0.02391    0.02486
 45 Pd   -0.01366    0.01141   -0.00818
 46 Au   -0.00333    0.00064   -0.01570
 47 Pd    0.00170    0.00231   -0.01098
 48 Pd    0.00984   -0.02356   -0.01272
 49 Pd    0.01371   -0.00684   -0.00449
 50 Au   -0.00516   -0.00876   -0.01254
 51 Pd    0.01307   -0.00704    0.00022
 52 Pd   -0.00676    0.01681    0.01427
 53 Pd   -0.00067    0.00779   -0.00043
 54 Pd    0.01866   -0.00343    0.04627
 55 Pd    0.02253    0.02168    0.00341
 56 Pd    0.02087   -0.00286    0.00091
 57 Au   -0.00697   -0.01050    0.01782
 58 Pd   -0.00589   -0.00672   -0.00583
 59 Au    0.03436   -0.00620   -0.01513
 60 Pd   -0.00234   -0.02188   -0.01768
 61 Pd   -0.00640   -0.00395    0.00874
 62 Pd    0.01373   -0.01109    0.00946
 63 Au    0.00264    0.00009   -0.00053

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709993   -0.015627    9.947299    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.139479    2.448629    9.975114    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547500    0.002124    9.959944    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966745    2.435852   10.003765    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371833    3.283236   12.299892    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974394    0.830106   12.304209    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.549118    3.296555   12.311661    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.120163    0.849443   12.307484    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526520    1.651896   14.639525    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.930122    4.111109   14.628603    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.341204    1.644550   14.647000    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.799534    4.125457   14.649653    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222105    4.914891   16.977869    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.801016    2.444470   17.016024    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.365486    4.910488   17.110822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935855    2.450329   16.980078    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.566694    4.915375    9.885423    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.957880    7.378231    9.959810    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.395889    4.922006   10.002924    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802001    7.362133    9.944877    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.240622    8.172583   12.301106    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798102    5.710324   12.307510    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.359679    8.162990   12.284936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.945008    5.719522   12.311780    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.370501    6.539473   14.657006    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814281    9.013158   14.665586    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226468    6.559033   14.638530    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.615459    9.004922   14.641299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356629    0.014271   17.002980    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.609830    7.385869   16.938362    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544393    0.004249   16.950982    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.806450    7.382351   16.946255    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372284   -0.004775    9.998998    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.771116    2.463824   10.001688    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.854304   -0.021607    9.992352    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.271679    2.437143    9.866404    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.694439    3.294835   12.306390    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267454    0.835262   12.275755    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.221448    3.283113   12.273374    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792545    0.818224   12.278456    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.242365    1.661085   14.638525    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.664445    4.115486   14.625105    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724823    1.660343   14.648208    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119770    4.092653   14.623287    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542607    4.895410   16.943581    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132605    2.438592   16.944798    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.694617    4.895349   17.062274    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287791    2.451467   16.981705    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.192897    4.936945    9.986820    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.630411    7.385879    9.965680    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.691183    4.935583    9.889434    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.114454    7.394023   10.000593    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524174    8.178766   12.298011    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.122546    5.732142   12.322429    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061975    8.180121   12.302317    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644324    5.723737   12.311124    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045121    6.531167   14.637064    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.448916    8.978223   14.646210    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533749    6.525010   14.634525    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.982256    9.001916   14.663649    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.717902    0.013234   16.982550    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.970837    7.369091   16.980806    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867512    0.015708   17.012310    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.128474    7.378123   17.103875    ( 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 20:13:52  -184.796499  -3.67
iter:   2 20:16:41  -184.930291  -3.83  -3.02
iter:   3 20:19:20  -184.788960c -4.10  -2.68
iter:   4 20:22:03  -184.757297c -5.01  -3.06
iter:   5 20:24:42  -184.756388c -5.61  -3.64
iter:   6 20:27:16  -184.755692c -5.51  -3.75
iter:   7 20:29:39  -184.755458c -5.98  -3.93
iter:   8 20:32:10  -184.755330c -6.46  -4.01c
iter:   9 20:34:43  -184.756077c -6.50  -4.09c
iter:  10 20:37:02  -184.755385c -6.55  -3.89
iter:  11 20:39:32  -184.755288c -6.73  -4.23c
iter:  12 20:42:06  -184.755315c -7.17  -4.38c
iter:  13 20:44:29  -184.755300c -7.58c -4.45c

Converged after 13 iterations.

Dipole moment: (-37.008705, 1.056705, -0.010819) |e|*Ang

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

Kinetic:       -341.000532
Potential:      +67.928692
External:        +0.000000
XC:             +94.405607
Entropy (-ST):   -3.449788
Local:           -4.364173
--------------------------
Free energy:   -186.480194
Extrapolated:  -184.755300

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45464    1.43676
  0   476     -0.44084    1.37932
  0   477     -0.43008    1.33234
  0   478     -0.40716    1.22683

  1   475     -0.38962    1.14217
  1   476     -0.36352    1.01263
  1   477     -0.35693    0.97970
  1   478     -0.33990    0.89494


Fermi level: -0.36099

No gap

Forces in eV/Ang:
  0 Pd    0.00433   -0.00551    0.00977
  1 Pd    0.00100   -0.00462   -0.00972
  2 Pd    0.00531   -0.00031    0.01449
  3 Pd    0.00478    0.00870    0.01195
  4 Pd   -0.00677    0.00341    0.00200
  5 Pd   -0.00544    0.00115   -0.00828
  6 Pd    0.00499   -0.00691   -0.00573
  7 Au    0.01373   -0.00144   -0.02415
  8 Pd    0.00577   -0.00549    0.01698
  9 Pd   -0.00161   -0.00609   -0.00227
 10 Au   -0.00618   -0.00604    0.02262
 11 Au   -0.00487    0.01151    0.01060
 12 Pd    0.00229    0.00560    0.00198
 13 Pd    0.00022   -0.00162   -0.00641
 14 Au    0.00390   -0.00365   -0.02027
 15 Pd    0.00278   -0.00322   -0.01180
 16 Au   -0.00184   -0.00130    0.00421
 17 Pd    0.00568   -0.00217    0.01399
 18 Pd    0.00282   -0.00269    0.01555
 19 Pd   -0.00566   -0.00366    0.02858
 20 Au   -0.00320    0.00555   -0.02440
 21 Pd   -0.00475    0.00294   -0.00943
 22 Au    0.01521   -0.00605   -0.02476
 23 Pd    0.00929   -0.01240    0.00531
 24 Pd    0.01392   -0.01617   -0.01394
 25 Pd    0.02225    0.00033   -0.00294
 26 Pd   -0.00605    0.00100    0.00146
 27 Pd   -0.00923    0.00617    0.00654
 28 Pd   -0.00582    0.00208   -0.00348
 29 Pd   -0.00181    0.00097    0.00292
 30 Pd   -0.00269    0.00729   -0.02388
 31 Pd    0.00989   -0.00053   -0.00642
 32 Pd   -0.00965   -0.00303    0.01744
 33 Pd   -0.00359   -0.00184    0.01261
 34 Pd   -0.00715   -0.00166   -0.00134
 35 Au   -0.00622    0.00827   -0.00135
 36 Pd    0.00629    0.00634    0.00137
 37 Pd   -0.00154   -0.00641    0.00508
 38 Pd   -0.00958    0.01504    0.00684
 39 Pd   -0.00580    0.00066    0.00631
 40 Au    0.00057   -0.02230    0.01022
 41 Pd    0.00081    0.00906   -0.01043
 42 Pd    0.00449   -0.00154    0.00113
 43 Pd    0.00813   -0.00102   -0.00674
 44 Pd   -0.00275   -0.00332    0.01061
 45 Pd   -0.00343    0.00020   -0.01481
 46 Au    0.00277   -0.00589   -0.01440
 47 Pd    0.00359   -0.00500   -0.01392
 48 Pd   -0.00479    0.00339    0.00688
 49 Pd    0.00541    0.00141    0.01088
 50 Au   -0.00125   -0.00065   -0.01049
 51 Pd   -0.00168   -0.00272    0.00761
 52 Pd   -0.01072    0.00530   -0.00507
 53 Pd   -0.00350   -0.00019    0.00446
 54 Pd   -0.00712    0.00593   -0.00589
 55 Pd   -0.00075   -0.00299   -0.00175
 56 Pd   -0.00672   -0.00502   -0.01186
 57 Au    0.00961    0.01596    0.02647
 58 Pd    0.00130   -0.00862   -0.00742
 59 Au   -0.01965    0.01568    0.01188
 60 Pd   -0.00032    0.00382   -0.01691
 61 Pd   -0.00839    0.00734    0.00270
 62 Pd    0.00932    0.00598   -0.01755
 63 Au   -0.00063   -0.00212    0.00155

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    74.922    74.921   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    295.114   295.114   1.2% |
Hamiltonian:                                37.728     0.170   0.0% |
 Atomic:                                     7.762     6.024   0.0% |
  XC Correction:                             1.738     1.738   0.0% |
 Calculate atomic Hamiltonians:             22.867    22.867   0.1% |
 Communicate:                                0.006     0.006   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.098     0.098   0.0% |
 XC 3D grid:                                 6.822     6.822   0.0% |
LCAO initialization:                       291.619     0.439   0.0% |
 LCAO eigensolver:                          12.642     0.004   0.0% |
  Calculate projections:                     0.209     0.209   0.0% |
  DenseAtomicCorrection:                     0.142     0.142   0.0% |
  Distribute overlap matrix:                 0.021     0.021   0.0% |
  Orbital Layouts:                           2.999     2.999   0.0% |
  Potential matrix:                          9.099     9.099   0.0% |
  Sum over cells:                            0.168     0.168   0.0% |
 LCAO to grid:                             275.746   275.746   1.1% |
 Set positions (LCAO WFS):                   2.793     0.619   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.612     1.612   0.0% |
  ST tci:                                    0.454     0.454   0.0% |
  mktci:                                     0.104     0.104   0.0% |
PWDescriptor:                                0.905     0.905   0.0% |
Redistribute:                                0.090     0.090   0.0% |
SCF-cycle:                               24517.678   925.154   3.7% ||
 Davidson:                               21086.668  4246.201  16.8% |------|
  Apply H:                                1729.915  1695.084   6.7% |--|
   HMM T:                                   34.830    34.830   0.1% |
  Subspace diag:                          3368.917     0.053   0.0% |
   calc_h_matrix:                         2357.676   638.433   2.5% ||
    Apply H:                              1719.243  1683.641   6.7% |--|
     HMM T:                                 35.602    35.602   0.1% |
   diagonalize:                            112.360   112.360   0.4% |
   rotate_psi:                             898.828   898.828   3.6% ||
  calc. matrices:                         7485.126  4013.915  15.9% |-----|
   Apply H:                               3471.211  3400.454  13.4% |----|
    HMM T:                                  70.757    70.757   0.3% |
  diagonalize:                            2656.831  2656.831  10.5% |---|
  rotate_psi:                             1599.678  1599.678   6.3% |--|
 Density:                                 1605.854     0.012   0.0% |
  Atomic density matrices:                   4.146     4.146   0.0% |
  Mix:                                     664.797   664.797   2.6% ||
  Multipole moments:                         0.203     0.203   0.0% |
  Pseudo density:                          936.697   936.686   3.7% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                              822.086     3.794   0.0% |
  Atomic:                                  137.314    96.975   0.4% |
   XC Correction:                           40.339    40.339   0.2% |
  Calculate atomic Hamiltonians:           515.914   515.914   2.0% ||
  Communicate:                               0.259     0.259   0.0% |
  Poisson:                                   2.123     2.123   0.0% |
  XC 3D grid:                              162.682   162.682   0.6% |
 Orthonormalize:                            77.916     0.004   0.0% |
  calc_s_matrix:                            14.121    14.121   0.1% |
  inverse-cholesky:                          1.903     1.903   0.0% |
  projections:                              42.871    42.871   0.2% |
  rotate_psi_s:                             19.016    19.016   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      96.218    96.218   0.4% |
-------------------------------------------------------------------
Total:                                             25314.276 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 20:45:12 2023
