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

User:   lacmarco@node050.cluster
Date:   Mon Mar 27 19:02:49 2023
Arch:   x86_64
Pid:    15614
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.22 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au    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 Au    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 Au     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 Au    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 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 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:08:21  -239.409712
iter:   2 19:10:38  -223.348904  -1.34  -1.20
iter:   3 19:13:22  -243.208460  -1.19  -1.26
iter:   4 19:16:08  -206.886999  -1.04  -1.24
iter:   5 19:18:44  -200.061845  -0.85  -1.45
iter:   6 19:21:05  -191.337478  -1.95  -1.75
iter:   7 19:23:24  -187.747824  -2.19  -1.81
iter:   8 19:25:43  -186.863274  -2.23  -1.86
iter:   9 19:28:04  -190.953721  -2.11  -1.93
iter:  10 19:30:23  -185.344353  -2.54  -1.87
iter:  11 19:32:37  -185.267688  -3.05  -2.06
iter:  12 19:34:58  -185.265231c -2.94  -2.11
iter:  13 19:37:22  -185.229448c -3.19  -2.18
iter:  14 19:39:45  -185.176009c -3.34  -2.30
iter:  15 19:42:10  -185.894285  -3.22  -2.38
iter:  16 19:44:33  -185.033251  -3.39  -2.27
iter:  17 19:47:00  -184.965365  -3.46  -2.56
iter:  18 19:49:15  -184.902005c -3.93  -2.73
iter:  19 19:51:21  -184.889090c -4.03  -2.83
iter:  20 19:53:26  -184.879885c -4.63  -2.95
iter:  21 19:55:31  -184.890378c -4.29  -3.01
iter:  22 19:58:10  -184.882796c -4.78  -2.97
iter:  23 20:01:15  -184.874334c -4.56  -3.06
iter:  24 20:04:18  -184.871269c -5.11  -3.22
iter:  25 20:07:23  -184.870958c -5.10  -3.25
iter:  26 20:10:16  -184.870403c -5.40  -3.41
iter:  27 20:12:47  -184.870103c -5.61  -3.49
iter:  28 20:15:17  -184.875006c -5.34  -3.65
iter:  29 20:17:46  -184.869949c -5.83  -3.45
iter:  30 20:20:15  -184.869477c -6.02  -3.95
iter:  31 20:22:45  -184.869857c -6.66  -4.03c
iter:  32 20:25:15  -184.869624c -6.40  -4.12c
iter:  33 20:27:42  -184.869554c -6.93  -4.29c
iter:  34 20:30:12  -184.869384c -6.81  -4.37c
iter:  35 20:32:39  -184.869345c -7.37  -4.52c
iter:  36 20:35:07  -184.869377c -7.64c -4.56c

Converged after 36 iterations.

Dipole moment: (-27.946340, -0.161816, -0.007806) |e|*Ang

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

Kinetic:       -302.422506
Potential:      +31.521160
External:        +0.000000
XC:             +92.308236
Entropy (-ST):   -3.559228
Local:           -4.496653
--------------------------
Free energy:   -186.648991
Extrapolated:  -184.869377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44662    1.41896
  0   478     -0.44023    1.39227
  0   479     -0.42616    1.33116
  0   480     -0.40983    1.25661

  1   477     -0.39410    1.18181
  1   478     -0.37843    1.10510
  1   479     -0.36781    1.05235
  1   480     -0.35657    0.99620


Fermi level: -0.35733

No gap

Forces in eV/Ang:
  0 Pd   -0.02998   -0.00308    0.04504
  1 Au    0.13137   -0.06994   -0.60229
  2 Pd    0.08861   -0.11565    0.10174
  3 Pd    0.03193   -0.01991   -0.06804
  4 Au   -0.09903    0.19607   -0.03471
  5 Pd   -0.17111   -0.12936   -0.24715
  6 Pd    0.12909    0.11863    0.05146
  7 Pd    0.00624   -0.32244    0.05725
  8 Au   -0.12115    0.19058    0.02957
  9 Pd   -0.01374   -0.13130    0.08817
 10 Pd    0.07931    0.05397    0.08238
 11 Pd   -0.00936    0.04257   -0.06057
 12 Pd   -0.04593    0.05284    0.07741
 13 Au   -0.03816   -0.01910    0.41929
 14 Pd    0.01658   -0.11063    0.08635
 15 Pd   -0.07842    0.10337    0.04838
 16 Pd   -0.02304    0.03977    0.01858
 17 Au   -0.00860   -0.00240   -0.41804
 18 Pd    0.08751   -0.03320   -0.04464
 19 Pd    0.13788   -0.01866    0.10513
 20 Pd   -0.05515   -0.05712   -0.12323
 21 Pd    0.15999    0.11158   -0.13495
 22 Pd    0.15184    0.17620    0.05763
 23 Pd   -0.07670   -0.08184   -0.08282
 24 Au    0.40615   -0.06714   -0.21622
 25 Pd   -0.16988    0.02204   -0.06813
 26 Pd   -0.11508   -0.07290   -0.23909
 27 Au    0.10111   -0.03952   -0.22126
 28 Pd    0.11869    0.00948    0.07060
 29 Au   -0.00372   -0.12260    0.62113
 30 Pd   -0.17711    0.06465    0.16712
 31 Pd    0.06081    0.03821    0.09726
 32 Pd   -0.07752   -0.08094   -0.03471
 33 Pd    0.08713    0.03980   -0.15535
 34 Pd    0.02479    0.10530   -0.04569
 35 Pd   -0.21379   -0.04093   -0.07074
 36 Au   -0.06190    0.03414    0.01426
 37 Pd    0.06088   -0.16176    0.05118
 38 Pd    0.00103    0.11657   -0.09582
 39 Au    0.14634   -0.19460   -0.00386
 40 Pd    0.10703   -0.19723   -0.04379
 41 Au   -0.08020    0.05299    0.16577
 42 Pd   -0.08021   -0.24039    0.08275
 43 Pd    0.07897    0.01989    0.08386
 44 Pd   -0.10101   -0.19228    0.09709
 45 Pd   -0.06908    0.04216    0.01303
 46 Pd    0.13772   -0.08589    0.06289
 47 Pd    0.16460   -0.08425    0.03202
 48 Pd    0.01577    0.00952    0.08154
 49 Pd    0.01428    0.01807    0.13214
 50 Pd   -0.08159    0.21685   -0.05364
 51 Pd   -0.13809   -0.05249    0.07672
 52 Pd   -0.05335    0.03117    0.05237
 53 Pd    0.00357    0.13784   -0.10227
 54 Pd   -0.03615   -0.19153   -0.09682
 55 Pd   -0.10307    0.22875   -0.10794
 56 Pd    0.10379   -0.04442   -0.22032
 57 Pd    0.07779    0.07042    0.05221
 58 Au   -0.41073   -0.09254   -0.24028
 59 Pd    0.02335    0.44474   -0.22854
 60 Pd    0.05452    0.11326   -0.05576
 61 Au   -0.00279    0.14671    0.78742
 62 Pd   -0.00896    0.01297   -0.06226
 63 Pd   -0.06483    0.01454    0.09714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699273   -0.000308   10.004504    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.134173    2.450378    9.939771    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.548661   -0.011565   10.010174    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961758    2.455381    9.993196    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367426    3.296103   12.313362    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941454    0.806188   12.292117    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552710    3.288359   12.321979    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121660    0.786880   12.322558    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527685    1.657306   14.636622    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957191    4.082490   14.642482    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385260    1.643645   14.641903    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795157    4.099877   14.627609    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210266    4.920028   16.958239    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.792278    2.455462   16.992427    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378987    4.903681   16.959133    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950723    2.467709   16.955336    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.537496    4.918721   10.001858    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957705    7.371876    9.958196    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386081    4.911424    9.995536    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.809882    7.370251   10.010513    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209344    8.185528   12.304509    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812093    5.745026   12.303337    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.392514    8.208860   12.322596    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950895    5.725684   12.308551    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.417945    6.546278   14.612043    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779106    9.012568   14.626852    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203350    6.545702   14.609756    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643734    9.006413   14.611539    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.389198    0.000948   16.957558    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633251    7.359856   17.012610    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.522089    0.006465   16.967210    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802175    7.375938   16.960224    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369578   -0.008094    9.996529    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804807    2.461352    9.984465    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867222    0.010530    9.995431    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.262128    2.453279    9.992926    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.696082    3.279910   12.318259    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.289595    0.802948   12.321950    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214962    3.288153   12.307251    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.810728    0.799664   12.316447    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225561    1.618525   14.629286    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.625602    4.100919   14.650242    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.694251    1.614209   14.641940    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128933    4.097609   14.642051    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529700    4.895516   16.960206    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114128    2.461588   16.951800    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716044    4.906155   16.956786    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.299968    2.448947   16.953700    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216436    4.915696   10.008154    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635051    7.373923   10.013214    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.694113    4.936429    9.994636    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.107228    7.366867   10.007672    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534466    8.194358   12.322069    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121393    5.747652   12.306606    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048772    8.172087   12.307151    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.623315    5.756743   12.306038    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062766    6.548550   14.611633    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478930    9.017406   14.638887    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.498727    6.543738   14.609637    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960900    9.054838   14.610811    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707724    0.011326   16.944922    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958286    7.386787   17.029240    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863847    0.001297   16.944272    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114553    7.373570   16.960212    ( 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 20:39:06  -190.994684  -1.78
iter:   2 20:41:35  -216.346944  -1.47  -1.95
iter:   3 20:44:04  -187.543474  -2.01  -1.62
iter:   4 20:46:34  -185.697499  -2.68  -2.22
iter:   5 20:49:12  -185.316019  -3.18  -2.48
iter:   6 20:51:46  -185.205299  -3.69  -2.59
iter:   7 20:54:22  -185.147045c -3.61  -2.68
iter:   8 20:56:57  -185.105337c -4.07  -2.77
iter:   9 20:59:21  -185.093179c -3.90  -2.91
iter:  10 21:01:33  -185.083152c -4.41  -3.03
iter:  11 21:03:46  -185.085298c -4.86  -3.17
iter:  12 21:05:59  -185.078871c -5.22  -3.16
iter:  13 21:08:45  -185.079417c -5.38  -3.26
iter:  14 21:11:56  -185.076749c -5.13  -3.32
iter:  15 21:15:07  -185.076131c -5.32  -3.37
iter:  16 21:18:17  -185.076235c -5.48  -3.50
iter:  17 21:21:28  -185.075585c -5.90  -3.51
iter:  18 21:24:40  -185.075456c -5.90  -3.62
iter:  19 21:27:51  -185.075588c -5.77  -3.56
iter:  20 21:30:28  -185.074772c -6.05  -3.79
iter:  21 21:33:06  -185.074783c -6.18  -3.79
iter:  22 21:35:43  -185.074761c -6.43  -3.93
iter:  23 21:38:19  -185.075212c -6.21  -3.96
iter:  24 21:40:56  -185.074612c -6.51  -3.93
iter:  25 21:43:33  -185.074954c -6.72  -4.10c
iter:  26 21:46:10  -185.074738c -7.02  -4.17c
iter:  27 21:48:47  -185.074887c -7.33  -4.25c
iter:  28 21:51:23  -185.074919c -7.21  -4.28c
iter:  29 21:54:20  -185.075079c -7.26  -4.36c
iter:  30 21:57:04  -185.074902c -7.33  -4.34c
iter:  31 21:59:42  -185.075063c -7.68c -4.38c

Converged after 31 iterations.

Dipole moment: (-30.527496, -1.359368, -0.016937) |e|*Ang

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

Kinetic:       -318.833853
Potential:      +45.850568
External:        +0.000000
XC:             +94.172642
Entropy (-ST):   -3.562738
Local:           -4.483051
--------------------------
Free energy:   -186.856432
Extrapolated:  -185.075063

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45196    1.42183
  0   478     -0.44545    1.39472
  0   479     -0.43058    1.33019
  0   480     -0.41054    1.23818

  1   477     -0.39670    1.17191
  1   478     -0.38308    1.10514
  1   479     -0.37444    1.06225
  1   480     -0.35878    0.98405


Fermi level: -0.36197

No gap

Forces in eV/Ang:
  0 Pd   -0.00496    0.01178    0.00984
  1 Au   -0.00479   -0.01252   -0.21710
  2 Pd    0.01015   -0.05900   -0.01094
  3 Pd    0.04270   -0.00424   -0.05426
  4 Au    0.06839   -0.07139   -0.03506
  5 Pd   -0.00052    0.00464   -0.06479
  6 Pd   -0.10501   -0.02260   -0.08331
  7 Pd    0.00747    0.04730   -0.06036
  8 Au   -0.00943   -0.07142    0.00218
  9 Pd    0.03923    0.08247    0.09310
 10 Pd    0.04805    0.02656    0.01195
 11 Pd    0.02786   -0.12716    0.02924
 12 Pd   -0.02988    0.01281    0.05124
 13 Au    0.04787    0.00837    0.20648
 14 Pd   -0.03238    0.02659    0.01709
 15 Pd   -0.04167    0.00302    0.06159
 16 Pd   -0.02638    0.00314   -0.01416
 17 Au    0.00556    0.01811   -0.17831
 18 Pd    0.04853    0.01099   -0.05674
 19 Pd    0.02764   -0.00420    0.02023
 20 Pd   -0.00818   -0.01158   -0.00511
 21 Pd    0.01642    0.02555   -0.15363
 22 Pd   -0.04991   -0.05043   -0.09095
 23 Pd    0.01197    0.12564   -0.06019
 24 Au   -0.25765    0.05732    0.10639
 25 Pd    0.06799    0.00741    0.06443
 26 Pd    0.14171    0.06939    0.02104
 27 Au   -0.03958   -0.04390    0.09134
 28 Pd   -0.02611   -0.02586    0.01433
 29 Au    0.00077   -0.01068    0.20026
 30 Pd   -0.02235    0.00507   -0.00234
 31 Pd    0.00644    0.02052    0.02456
 32 Pd    0.00606   -0.02644   -0.02786
 33 Pd   -0.00839   -0.00420   -0.04385
 34 Pd    0.00285    0.00825   -0.05003
 35 Pd   -0.02299   -0.00688   -0.01529
 36 Au    0.07950   -0.04124   -0.08970
 37 Pd    0.05475    0.03097   -0.08940
 38 Pd   -0.01953    0.00655   -0.00399
 39 Au   -0.08139    0.05462   -0.04978
 40 Pd   -0.02812    0.08147    0.03434
 41 Au   -0.00007   -0.01513    0.04903
 42 Pd    0.00368    0.05291   -0.02101
 43 Pd   -0.08225   -0.05194   -0.00950
 44 Pd   -0.00033    0.00781    0.05163
 45 Pd   -0.04443    0.00912    0.04977
 46 Pd    0.05244   -0.01058    0.04048
 47 Pd    0.03475   -0.03229    0.03402
 48 Pd    0.02297    0.00582   -0.00844
 49 Pd   -0.00603    0.01966   -0.00090
 50 Pd   -0.03995    0.02643   -0.01511
 51 Pd   -0.01984    0.02198    0.00517
 52 Pd    0.08772   -0.04955   -0.08948
 53 Pd   -0.05776   -0.04577   -0.14964
 54 Pd   -0.00430   -0.01761   -0.03928
 55 Pd   -0.00606    0.01817   -0.01314
 56 Pd   -0.14758    0.00481    0.02748
 57 Pd   -0.00219    0.00760    0.05914
 58 Au    0.24685    0.07976    0.16391
 59 Pd   -0.01113   -0.15762    0.04803
 60 Pd    0.00907    0.00757    0.00866
 61 Au   -0.00170   -0.01401    0.15319
 62 Pd    0.02497    0.00456   -0.01575
 63 Pd   -0.00970   -0.02631    0.03365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698215    0.000833   10.006337    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136110    2.447813    9.906567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.551329   -0.019703   10.010939    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.966692    2.454583    9.986419    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.372557    3.292459   12.309154    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938242    0.804272   12.280964    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.544409    3.288249   12.314454    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.122534    0.785739   12.317474    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524489    1.653557   14.637390    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.960928    4.088456   14.653581    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.391612    1.647343   14.644640    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797819    4.087727   14.629466    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206378    4.922307   16.964880    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.796444    2.455961   17.021174    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.375999    4.904344   16.962465    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.945037    2.469925   16.962494    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.534387    4.919774   10.000760    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958111    7.373675    9.932338    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392633    4.911929    9.988939    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815239    7.369479   10.014512    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207494    8.183296   12.301715    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.816717    5.749685   12.285216    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.390239    8.206983   12.314407    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950697    5.736955   12.300899    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.399229    6.550870   14.618875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782887    9.013729   14.632149    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215643    6.551416   14.607483    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.641574    9.001217   14.616747    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.388733   -0.001508   16.960319    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633261    7.356506   17.044449    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516546    0.008174   16.970057    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803953    7.378730   16.964517    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368763   -0.012278    9.993054    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.805561    2.461660    9.977137    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867969    0.013314    9.989498    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255843    2.451824    9.990064    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703027    3.276345   12.309396    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296289    0.803113   12.313800    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212994    3.290971   12.305076    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.805149    0.801629   12.311311    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224676    1.623173   14.631972    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.624115    4.100358   14.658290    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693144    1.615154   14.641330    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.122023    4.092692   14.642633    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527802    4.892762   16.967251    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.108333    2.463294   16.957104    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.723921    4.903493   16.962065    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306542    2.444107   16.957752    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219064    4.916464   10.008801    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634702    7.376257   10.015562    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688543    4.943120    9.992108    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102660    7.368134   10.009615    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542405    8.189892   12.313933    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115582    5.745540   12.289494    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047667    8.166760   12.301367    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.620796    5.762815   12.302708    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049667    6.548219   14.610362    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480143    9.019480   14.645867    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.516259    6.550144   14.621877    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960199    9.047012   14.611479    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709653    0.014187   16.944773    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958061    7.388070   17.059360    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866222    0.002000   16.941521    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.112369    7.371162   16.965429    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:03:27  -186.761549  -2.42
iter:   2 22:06:03  -193.367482  -2.15  -2.21
iter:   3 22:08:31  -185.831163  -2.53  -1.91
iter:   4 22:10:54  -185.180304  -3.40  -2.47
iter:   5 22:13:29  -185.144619  -3.92  -2.93
iter:   6 22:15:40  -185.134313c -4.40  -3.02
iter:   7 22:17:51  -185.128039c -4.95  -3.16
iter:   8 22:20:01  -185.126187c -4.73  -3.27
iter:   9 22:22:17  -185.123898c -5.10  -3.39
iter:  10 22:25:25  -185.124381c -5.72  -3.55
iter:  11 22:28:34  -185.123797c -5.74  -3.57
iter:  12 22:31:42  -185.123594c -5.64  -3.72
iter:  13 22:34:47  -185.123434c -6.06  -3.88
iter:  14 22:37:54  -185.123796c -6.44  -3.94
iter:  15 22:40:37  -185.123060c -6.59  -4.00
iter:  16 22:43:11  -185.122984c -6.36  -3.98
iter:  17 22:45:47  -185.122828c -6.62  -4.26c
iter:  18 22:48:22  -185.122804c -6.98  -4.24c
iter:  19 22:50:57  -185.122809c -7.36  -4.48c
iter:  20 22:53:31  -185.122942c -7.25  -4.50c
iter:  21 22:56:06  -185.122820c -7.72c -4.58c

Converged after 21 iterations.

Dipole moment: (-29.733013, -1.265077, -0.021415) |e|*Ang

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

Kinetic:       -324.204487
Potential:      +50.234909
External:        +0.000000
XC:             +95.173153
Entropy (-ST):   -3.566383
Local:           -4.543203
--------------------------
Free energy:   -186.906012
Extrapolated:  -185.122820

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45671    1.42177
  0   478     -0.44988    1.39326
  0   479     -0.43612    1.33361
  0   480     -0.41520    1.23764

  1   477     -0.40134    1.17126
  1   478     -0.38850    1.10832
  1   479     -0.37916    1.06197
  1   480     -0.36226    0.97756


Fermi level: -0.36675

No gap

Forces in eV/Ang:
  0 Pd    0.01232    0.01089   -0.03178
  1 Au   -0.01962   -0.00085   -0.12463
  2 Pd   -0.01653   -0.00895   -0.05258
  3 Pd    0.01977    0.00656   -0.03969
  4 Au   -0.03238    0.00176   -0.00004
  5 Pd    0.02183    0.02109    0.03808
  6 Pd   -0.02080   -0.02298   -0.05327
  7 Pd    0.01370    0.07041   -0.05949
  8 Au    0.06316   -0.02384   -0.01860
  9 Pd   -0.00901    0.01524   -0.01388
 10 Pd   -0.01527   -0.00717    0.03821
 11 Pd    0.00338    0.01380    0.04081
 12 Pd   -0.01234    0.00463    0.02590
 13 Au    0.01783    0.00083    0.12223
 14 Pd   -0.00790    0.03390    0.01940
 15 Pd   -0.01007   -0.03168    0.03585
 16 Pd    0.00113   -0.00961   -0.03802
 17 Au    0.00458    0.00347   -0.13100
 18 Pd    0.00097    0.00894   -0.05207
 19 Pd   -0.01666    0.01426   -0.05824
 20 Pd   -0.00382    0.03757    0.05860
 21 Pd   -0.06252   -0.01353    0.04890
 22 Pd   -0.03855   -0.05345   -0.04282
 23 Pd    0.02135    0.03186   -0.04522
 24 Au   -0.00763    0.01333    0.06548
 25 Pd    0.02122   -0.03387    0.01944
 26 Pd   -0.03180    0.00788    0.07624
 27 Au    0.00520    0.02408    0.08683
 28 Pd   -0.04356   -0.00608    0.00868
 29 Au    0.00206    0.00803    0.10742
 30 Pd    0.02533   -0.00349    0.00515
 31 Pd   -0.01019   -0.00295   -0.00595
 32 Pd    0.02514   -0.00089   -0.04534
 33 Pd   -0.01579   -0.01334   -0.04059
 34 Pd   -0.01535   -0.01192   -0.03882
 35 Pd    0.02602    0.01724   -0.01986
 36 Au    0.00928   -0.02001   -0.07815
 37 Pd   -0.02217    0.03716   -0.02158
 38 Pd    0.03847   -0.01161    0.02231
 39 Au   -0.01536   -0.00499   -0.01019
 40 Pd   -0.01821    0.03995    0.01740
 41 Au    0.01291   -0.01835   -0.01552
 42 Pd   -0.01130    0.03453   -0.04946
 43 Pd   -0.01778    0.03821   -0.04027
 44 Pd    0.00559    0.03592    0.04051
 45 Pd   -0.00686   -0.00615    0.05119
 46 Pd    0.00107    0.01380    0.03525
 47 Pd   -0.00801   -0.00085    0.04437
 48 Pd    0.03063   -0.01512   -0.06016
 49 Pd   -0.00357    0.01039   -0.06731
 50 Pd   -0.02796   -0.03932   -0.04593
 51 Pd    0.02378    0.03870   -0.04822
 52 Pd    0.02793   -0.01086   -0.05568
 53 Pd    0.00758   -0.01892    0.04527
 54 Pd    0.02825    0.05200    0.04631
 55 Pd    0.01908   -0.08481    0.03132
 56 Pd    0.01637    0.00324    0.06551
 57 Pd   -0.01724   -0.03014   -0.01468
 58 Au    0.00854    0.01141    0.08090
 59 Pd    0.00145   -0.09193    0.05145
 60 Pd   -0.00960   -0.02310    0.01831
 61 Au    0.00288   -0.01222    0.10614
 62 Pd    0.01884   -0.00314    0.00611
 63 Pd    0.00108   -0.02503    0.00969

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699211    0.002770   10.003156    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135216    2.446106    9.871283    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550868   -0.025217   10.004891    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971700    2.454985    9.977681    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.369708    3.292499   12.307098    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.938608    0.805387   12.279575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538937    3.285933   12.304397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.124800    0.792488   12.307669    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530782    1.650063   14.635420    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961225    4.092159   14.657100    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392839    1.648344   14.651543    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799353    4.084658   14.635342    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202721    4.924280   16.971769    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.800373    2.456155   17.052939    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.373765    4.908426   16.967116    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940687    2.467329   16.970743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.533041    4.919209    9.995293    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958843    7.374899    9.900643    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.396193    4.913119    9.978773    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816260    7.370939   10.009115    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205798    8.187001   12.307551    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811396    5.750645   12.283071    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385125    8.200201   12.305517    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.952954    5.745525   12.290934    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392987    6.554173   14.629129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.786188    9.009817   14.636572    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215840    6.554427   14.615113    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.642052    9.001952   14.629145    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383490   -0.003317   16.963170    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633517    7.355292   17.076957    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516341    0.008890   16.973142    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803769    7.379800   16.966241    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371261   -0.014762    9.985206    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.804366    2.460271    9.967430    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866394    0.013639    9.981395    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255153    2.453236    9.985663    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.706833    3.272353   12.295151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296605    0.807063   12.307743    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217340    3.291433   12.306479    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.801701    0.800443   12.307702    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222588    1.629180   14.635165    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.624655    4.098013   14.660817    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.690585    1.618536   14.634979    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117206    4.095867   14.638040    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527033    4.895076   16.976418    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104434    2.463493   16.966376    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.728415    4.903609   16.969525    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.309438    2.441323   16.965698    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.224433    4.914823   10.001540    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634169    7.378787   10.008422    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681809    4.942213    9.984456    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.102937    7.373529   10.004487    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.549212    8.186726   12.303295    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114130    5.743044   12.287523    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050747    8.170141   12.304446    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621566    5.755592   12.304745    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.046965    6.548204   14.617107    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478884    9.016800   14.647255    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.522083    6.553791   14.636367    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960256    9.034359   14.617105    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709570    0.013094   16.946789    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958334    7.387998   17.092117    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869721    0.001969   16.940726    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.111124    7.366855   16.969657    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:59:48  -186.355752  -2.49
iter:   2 23:02:12  -187.240002  -2.38  -2.24
iter:   3 23:04:46  -186.800084  -2.73  -2.20
iter:   4 23:07:19  -185.177387  -3.56  -2.22
iter:   5 23:09:51  -185.164474  -4.32  -3.04
iter:   6 23:12:24  -185.157662c -4.42  -3.10
iter:   7 23:14:56  -185.152613c -4.84  -3.23
iter:   8 23:17:26  -185.151514c -5.02  -3.39
iter:   9 23:19:59  -185.151328c -5.68  -3.50
iter:  10 23:22:30  -185.151813c -5.74  -3.55
iter:  11 23:25:01  -185.152065c -5.61  -3.50
iter:  12 23:27:32  -185.150628c -5.90  -3.63
iter:  13 23:29:45  -185.150019c -6.11  -3.86
iter:  14 23:31:53  -185.150274c -6.62  -3.90
iter:  15 23:34:00  -185.150018c -6.74  -3.99
iter:  16 23:36:07  -185.149780c -6.54  -4.02c
iter:  17 23:38:14  -185.149801c -6.45  -3.94
iter:  18 23:40:21  -185.149695c -6.71  -4.21c
iter:  19 23:42:28  -185.149657c -7.17  -4.32c
iter:  20 23:44:34  -185.149834c -7.02  -4.48c
iter:  21 23:46:42  -185.149766c -7.65c -4.65c

Converged after 21 iterations.

Dipole moment: (-29.084136, -0.966332, -0.021794) |e|*Ang

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

Kinetic:       -332.003038
Potential:      +56.702707
External:        +0.000000
XC:             +96.486674
Entropy (-ST):   -3.563794
Local:           -4.554212
--------------------------
Free energy:   -186.931663
Extrapolated:  -185.149766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46063    1.41744
  0   478     -0.45477    1.39296
  0   479     -0.44134    1.33474
  0   480     -0.42037    1.23861

  1   477     -0.40683    1.17383
  1   478     -0.39307    1.10641
  1   479     -0.38331    1.05791
  1   480     -0.36525    0.96770


Fermi level: -0.37171

No gap

Forces in eV/Ang:
  0 Pd    0.00089    0.00194   -0.04102
  1 Au    0.00415    0.00914   -0.05275
  2 Pd   -0.00432    0.02453   -0.03602
  3 Pd   -0.01089   -0.00177   -0.02279
  4 Au   -0.01829    0.01916    0.00558
  5 Pd    0.02787    0.00642    0.02269
  6 Pd    0.02155   -0.00074   -0.04332
  7 Pd   -0.00064    0.02007   -0.03416
  8 Au   -0.00971    0.04347    0.00011
  9 Pd   -0.03379   -0.01119   -0.03997
 10 Pd    0.01323    0.01314    0.04887
 11 Pd   -0.02386    0.03597    0.04374
 12 Pd    0.01157   -0.00472    0.00876
 13 Au   -0.01805   -0.00363    0.02386
 14 Pd    0.00143   -0.00638    0.02678
 15 Pd    0.01379   -0.00943    0.00836
 16 Pd   -0.00075   -0.00327   -0.03408
 17 Au    0.00145   -0.00479   -0.06793
 18 Pd   -0.00618    0.00388   -0.02829
 19 Pd   -0.01294    0.00084   -0.04125
 20 Pd    0.01728    0.00295    0.02926
 21 Pd   -0.01758   -0.02473    0.06435
 22 Pd   -0.00577    0.00624   -0.01379
 23 Pd   -0.01133   -0.01843   -0.01663
 24 Au    0.04295   -0.02277    0.01150
 25 Pd   -0.02460    0.02013   -0.03339
 26 Pd   -0.02745   -0.02517    0.06152
 27 Au    0.01790   -0.01549    0.04243
 28 Pd   -0.00016    0.00961    0.02553
 29 Au   -0.00318    0.00336    0.02710
 30 Pd    0.01598   -0.00506    0.01929
 31 Pd   -0.00185   -0.00403    0.02275
 32 Pd    0.00472    0.01248   -0.02673
 33 Pd   -0.00477   -0.00129    0.00087
 34 Pd    0.00019   -0.00512   -0.02557
 35 Pd    0.01652    0.00135   -0.04233
 36 Au    0.00619    0.00276   -0.04587
 37 Pd   -0.04298   -0.01796    0.01932
 38 Pd   -0.01858   -0.01380   -0.00426
 39 Au    0.02476    0.01219    0.00970
 40 Pd   -0.02231   -0.02604    0.02328
 41 Au    0.01871    0.00797    0.00109
 42 Pd    0.02164   -0.01516   -0.02221
 43 Pd    0.03531    0.00674   -0.01236
 44 Pd    0.00820    0.00652    0.01921
 45 Pd    0.02046   -0.00797   -0.02049
 46 Pd   -0.03380    0.00772    0.01316
 47 Pd   -0.02069    0.01934    0.01700
 48 Pd   -0.00609   -0.00354   -0.02646
 49 Pd    0.00297   -0.00580   -0.00450
 50 Pd    0.01560   -0.01865   -0.03928
 51 Pd    0.01814   -0.00143   -0.03099
 52 Pd   -0.00372   -0.00116   -0.01874
 53 Pd    0.02829    0.02141    0.05727
 54 Pd   -0.00729    0.00673    0.03345
 55 Pd    0.00330   -0.01504    0.01803
 56 Pd    0.02158    0.00984    0.05963
 57 Pd    0.00839   -0.00824   -0.02984
 58 Au   -0.04342   -0.02262   -0.01354
 59 Pd    0.00282    0.01122    0.00944
 60 Pd   -0.00529   -0.01705   -0.00062
 61 Au   -0.00137   -0.00623    0.05648
 62 Pd   -0.01230   -0.00780    0.00563
 63 Pd   -0.00186    0.00852    0.02399

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.699337    0.003752    9.997308    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.135887    2.446406    9.848806    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550726   -0.025015    9.998738    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.972537    2.454668    9.971063    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.367957    3.293973   12.306400    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941859    0.806191   12.279893    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.538425    3.285140   12.294399    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125436    0.796823   12.299544    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.530280    1.653979   14.635136    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957673    4.093096   14.655117    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.396343    1.651171   14.660252    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797153    4.085800   14.643080    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.202555    4.924586   16.976035    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.799896    2.455855   17.069865    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.372705    4.908789   16.972482    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940262    2.465886   16.975424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531907    4.918850    9.989179    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959313    7.374973    9.878508    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.397658    4.914074    9.971107    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.815891    7.371220   10.003186    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207350    8.187769   12.312281    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.808752    5.748539   12.286999    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382457    8.198832   12.299585    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.951988    5.747827   12.284670    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.392333    6.553056   14.634918    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.784748    9.011884   14.634456    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.215305    6.553199   14.624848    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643926    8.998827   14.639193    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.382022   -0.003044   16.967837    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633155    7.354797   17.095001    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517305    0.008711   16.976933    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.803838    7.380134   16.970618    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372358   -0.014570    9.979022    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803534    2.459810    9.963739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866212    0.013576    9.974726    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.255943    2.453435    9.978361    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.710285    3.270911   12.283575    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.292452    0.805779   12.306925    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215358    3.290230   12.305812    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802721    0.802512   12.306944    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.218775    1.628405   14.639723    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.627025    4.098351   14.663296    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692735    1.617778   14.630301    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119086    4.096283   14.635375    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.527618    4.896037   16.982684    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104972    2.462831   16.967007    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.726644    4.904129   16.974201    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308718    2.442213   16.970740    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.225458    4.914147    9.996390    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634346    7.379129   10.006603    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681115    4.940867    9.976882    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.104492    7.374935    9.999534    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552249    8.184730   12.296319    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116190    5.744680   12.290746    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050246    8.170750   12.308355    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.621694    5.753127   12.306951    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045957    6.549494   14.626608    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479928    9.015502   14.645191    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.522298    6.553241   14.641095    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.960451    9.030570   14.620085    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709243    0.011114   16.947195    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958160    7.387284   17.113557    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.869451    0.001069   16.940708    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.110136    7.366417   16.974995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:49:48  -185.746324  -2.82
iter:   2 23:51:55  -186.495553  -2.73  -2.40
iter:   3 23:54:01  -185.927418  -3.01  -2.29
iter:   4 23:56:57  -185.174577  -3.84  -2.36
iter:   5 00:00:02  -185.167870  -4.71  -3.16
iter:   6 00:03:07  -185.164110c -4.73  -3.26
iter:   7 00:06:12  -185.161291c -5.03  -3.35
iter:   8 00:09:17  -185.160225c -5.34  -3.56
iter:   9 00:12:22  -185.160458c -6.10  -3.66
iter:  10 00:15:25  -185.160213c -6.05  -3.70
iter:  11 00:17:56  -185.160695c -5.99  -3.65
iter:  12 00:20:27  -185.159832c -6.08  -3.77
iter:  13 00:22:58  -185.159653c -6.54  -4.08c
iter:  14 00:25:29  -185.159611c -6.97  -4.06c
iter:  15 00:28:02  -185.159769c -6.90  -4.16c
iter:  16 00:30:34  -185.159319c -6.86  -4.14c
iter:  17 00:33:04  -185.159530c -6.91  -4.22c
iter:  18 00:35:36  -185.159393c -7.14  -4.28c
iter:  19 00:38:05  -185.159400c -7.63c -4.52c

Converged after 19 iterations.

Dipole moment: (-29.009094, -0.885567, -0.021623) |e|*Ang

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

Kinetic:       -337.907737
Potential:      +61.673262
External:        +0.000000
XC:             +97.429236
Entropy (-ST):   -3.561143
Local:           -4.573589
--------------------------
Free energy:   -186.939971
Extrapolated:  -185.159400

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46335    1.41617
  0   478     -0.45813    1.39439
  0   479     -0.44436    1.33472
  0   480     -0.42358    1.23947

  1   477     -0.40993    1.17419
  1   478     -0.39567    1.10428
  1   479     -0.38596    1.05608
  1   480     -0.36722    0.96244


Fermi level: -0.37473

No gap

Forces in eV/Ang:
  0 Pd   -0.00070   -0.00155   -0.02325
  1 Au    0.00541    0.00410   -0.00732
  2 Pd    0.00168    0.01919   -0.00587
  3 Pd   -0.01261   -0.00363   -0.00949
  4 Au   -0.01159    0.01504    0.00800
  5 Pd    0.01429   -0.00976    0.03189
  6 Pd    0.02222   -0.00244   -0.03680
  7 Pd    0.00244   -0.00761   -0.03204
  8 Au    0.01326   -0.00202   -0.01622
  9 Pd   -0.01552   -0.01124   -0.02686
 10 Pd   -0.00429    0.00531    0.02520
 11 Pd   -0.01083    0.01303    0.02857
 12 Pd    0.01070   -0.01319    0.01245
 13 Au   -0.01162   -0.00054   -0.01834
 14 Pd   -0.00261   -0.01439    0.02234
 15 Pd    0.01199    0.00376   -0.00435
 16 Pd    0.00212    0.00678   -0.02190
 17 Au    0.00332   -0.00727   -0.00457
 18 Pd   -0.00730    0.00347   -0.00058
 19 Pd   -0.00093   -0.00354    0.00012
 20 Pd    0.00316   -0.00535    0.00674
 21 Pd    0.00699   -0.00013    0.03798
 22 Pd    0.01195    0.00750   -0.00752
 23 Pd   -0.00314   -0.01031   -0.01520
 24 Au    0.02657    0.00231   -0.01071
 25 Pd   -0.01331    0.01118   -0.03760
 26 Pd   -0.02379   -0.01236    0.03136
 27 Au   -0.00806    0.01914    0.00464
 28 Pd    0.01581    0.00666    0.02786
 29 Au   -0.00543    0.00598   -0.00366
 30 Pd    0.00192   -0.00272    0.00780
 31 Pd   -0.00635    0.00329    0.01999
 32 Pd   -0.00139    0.00727    0.00122
 33 Pd    0.00068    0.00555    0.01105
 34 Pd    0.00331   -0.00384   -0.00699
 35 Pd    0.00731   -0.00533   -0.02902
 36 Au   -0.02325    0.01084   -0.00407
 37 Pd   -0.01553   -0.00931    0.01581
 38 Pd    0.00495    0.00078    0.00889
 39 Au    0.00941   -0.00710    0.00695
 40 Pd    0.00754   -0.00899    0.02438
 41 Au    0.01149   -0.02417   -0.03353
 42 Pd   -0.01226   -0.00436   -0.01423
 43 Pd    0.01075    0.00700   -0.00744
 44 Pd    0.00187   -0.00309    0.00117
 45 Pd    0.00919   -0.00421   -0.02964
 46 Pd   -0.02071   -0.00302    0.00701
 47 Pd   -0.01429    0.00682   -0.00742
 48 Pd   -0.01503    0.00756    0.00559
 49 Pd    0.00256   -0.00988    0.02706
 50 Pd    0.02352    0.00417   -0.01554
 51 Pd    0.00321   -0.01344   -0.00415
 52 Pd   -0.01080    0.00195   -0.01105
 53 Pd    0.00367    0.02137    0.02687
 54 Pd   -0.00629   -0.00081    0.01130
 55 Pd    0.00170   -0.00375    0.01154
 56 Pd    0.02349   -0.00135    0.03706
 57 Pd    0.01156   -0.00462   -0.02101
 58 Au   -0.02707   -0.00395   -0.01769
 59 Pd    0.00267    0.01797   -0.00119
 60 Pd   -0.00724   -0.00473   -0.01078
 61 Au   -0.00389   -0.00235   -0.00145
 62 Pd   -0.01101   -0.00849    0.00700
 63 Pd    0.00564    0.01634    0.01827

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.745    37.745   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    209.258   209.258   1.0% |
Hamiltonian:                                23.729     0.095   0.0% |
 Atomic:                                     3.531     1.902   0.0% |
  XC Correction:                             1.629     1.629   0.0% |
 Calculate atomic Hamiltonians:             15.335    15.335   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.714     4.714   0.0% |
LCAO initialization:                       185.018     0.387   0.0% |
 LCAO eigensolver:                           8.984     0.003   0.0% |
  Calculate projections:                     0.128     0.128   0.0% |
  DenseAtomicCorrection:                     0.101     0.101   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           1.424     1.424   0.0% |
  Potential matrix:                          7.227     7.227   0.0% |
  Sum over cells:                            0.084     0.084   0.0% |
 LCAO to grid:                             173.649   173.649   0.9% |
 Set positions (LCAO WFS):                   1.997     0.451   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.120     1.120   0.0% |
  ST tci:                                    0.340     0.340   0.0% |
  mktci:                                     0.083     0.083   0.0% |
PWDescriptor:                                0.516     0.516   0.0% |
Redistribute:                                0.052     0.052   0.0% |
SCF-cycle:                               19634.309  1072.718   5.3% |-|
 Davidson:                               16632.618  3411.201  16.9% |------|
  Apply H:                                1317.809  1291.726   6.4% |--|
   HMM T:                                   26.083    26.083   0.1% |
  Subspace diag:                          2625.986     0.036   0.0% |
   calc_h_matrix:                         1807.074   513.279   2.5% ||
    Apply H:                              1293.795  1266.722   6.3% |--|
     HMM T:                                 27.073    27.073   0.1% |
   diagonalize:                             77.770    77.770   0.4% |
   rotate_psi:                             741.105   741.105   3.7% ||
  calc. matrices:                         5802.170  3217.691  16.0% |-----|
   Apply H:                               2584.479  2532.163  12.6% |----|
    HMM T:                                  52.315    52.315   0.3% |
  diagonalize:                            2022.534  2022.534  10.0% |---|
  rotate_psi:                             1452.918  1452.918   7.2% |--|
 Density:                                 1237.825     0.008   0.0% |
  Atomic density matrices:                   3.881     3.881   0.0% |
  Mix:                                     497.898   497.898   2.5% ||
  Multipole moments:                         0.155     0.155   0.0% |
  Pseudo density:                          735.884   735.876   3.7% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              636.253     2.726   0.0% |
  Atomic:                                  110.954    71.894   0.4% |
   XC Correction:                           39.060    39.060   0.2% |
  Calculate atomic Hamiltonians:           400.843   400.843   2.0% ||
  Communicate:                               0.132     0.132   0.0% |
  Poisson:                                   1.437     1.437   0.0% |
  XC 3D grid:                              120.161   120.161   0.6% |
 Orthonormalize:                            54.895     0.002   0.0% |
  calc_s_matrix:                             9.697     9.697   0.0% |
  inverse-cholesky:                          0.868     0.868   0.0% |
  projections:                              30.076    30.076   0.1% |
  rotate_psi_s:                             14.252    14.252   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      69.689    69.689   0.3% |
-------------------------------------------------------------------
Total:                                             20160.318 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:38:50 2023
