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

User:   lacmarco@node049.cluster
Date:   Mon Mar 27 14:08:06 2023
Arch:   x86_64
Pid:    8398
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 ...

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

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

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: 253.84 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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 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 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 Au     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 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 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 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 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 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     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 14:14:48  -240.224279
iter:   2 14:16:46  -223.827026  -1.31  -1.20
iter:   3 14:18:43  -238.483894  -1.28  -1.27
iter:   4 14:20:40  -211.257664  -1.11  -1.25
iter:   5 14:22:37  -200.591553  -0.85  -1.40
iter:   6 14:24:35  -192.465000  -1.85  -1.70
iter:   7 14:26:32  -188.116328  -2.06  -1.79
iter:   8 14:28:30  -186.825886  -2.37  -1.85
iter:   9 14:30:58  -186.442081  -2.11  -1.94
iter:  10 14:33:42  -187.786175  -2.66  -2.07
iter:  11 14:36:25  -185.876196  -2.93  -2.00
iter:  12 14:39:05  -185.561896  -3.13  -2.18
iter:  13 14:41:43  -185.366004  -3.03  -2.30
iter:  14 14:44:21  -185.306350c -3.40  -2.46
iter:  15 14:46:58  -185.273170c -3.74  -2.54
iter:  16 14:49:37  -185.578393c -3.59  -2.62
iter:  17 14:52:10  -185.206970c -3.75  -2.47
iter:  18 14:54:22  -185.194713c -3.73  -2.80
iter:  19 14:56:37  -185.169817c -4.31  -2.96
iter:  20 14:58:52  -185.168270c -4.88  -3.17
iter:  21 15:01:06  -185.167117c -5.29  -3.23
iter:  22 15:03:18  -185.174780c -4.69  -3.26
iter:  23 15:05:33  -185.166871c -5.14  -3.25
iter:  24 15:07:45  -185.165277c -5.36  -3.37
iter:  25 15:09:57  -185.165764c -5.73  -3.53
iter:  26 15:12:07  -185.165933c -5.93  -3.61
iter:  27 15:14:31  -185.165264c -6.19  -3.68
iter:  28 15:16:48  -185.165999c -6.09  -3.76
iter:  29 15:19:05  -185.165318c -6.06  -3.81
iter:  30 15:21:23  -185.165350c -6.42  -3.80
iter:  31 15:23:42  -185.165338c -6.61  -4.05c
iter:  32 15:26:00  -185.165259c -6.73  -4.12c
iter:  33 15:28:17  -185.164958c -6.80  -4.27c
iter:  34 15:30:35  -185.165067c -7.18  -4.33c
iter:  35 15:32:51  -185.164902c -7.38  -4.42c
iter:  36 15:35:09  -185.164988c -7.66c -4.43c

Converged after 36 iterations.

Dipole moment: (-31.843763, 0.765825, -0.001249) |e|*Ang

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

Kinetic:       -312.310227
Potential:      +39.498124
External:        +0.000000
XC:             +93.854339
Entropy (-ST):   -3.546830
Local:           -4.433809
--------------------------
Free energy:   -186.938403
Extrapolated:  -185.164988

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46079    1.50215
  0   478     -0.44422    1.43767
  0   479     -0.42618    1.36198
  0   480     -0.41700    1.32141

  1   477     -0.38754    1.18384
  1   478     -0.36696    1.08287
  1   479     -0.35928    1.04461
  1   480     -0.34219    0.95921


Fermi level: -0.35035

No gap

Forces in eV/Ang:
  0 Au    0.10212    0.13362   -0.46048
  1 Pd    0.08270   -0.02905   -0.07489
  2 Pd    0.12302   -0.00079    0.09665
  3 Pd    0.04456   -0.13857    0.09785
  4 Pd   -0.04933    0.05107   -0.26048
  5 Pd    0.02789   -0.09006   -0.28696
  6 Pd    0.15992   -0.01284    0.05396
  7 Pd    0.11927   -0.05139   -0.09764
  8 Au   -0.10287    0.20395    0.03438
  9 Pd   -0.20205    0.27605   -0.07418
 10 Au   -0.31916   -0.28198   -0.23468
 11 Au   -0.01300    0.61150   -0.22486
 12 Pd    0.14370    0.19737    0.07009
 13 Au   -0.11248    0.17479    1.00794
 14 Pd   -0.08718    0.07402    0.08936
 15 Pd   -0.14920    0.09405    0.18883
 16 Au   -0.08364   -0.14636   -0.46791
 17 Au   -0.00551   -0.00144   -0.46351
 18 Pd    0.21729   -0.10015    0.07515
 19 Pd    0.21206   -0.10192    0.07164
 20 Pd    0.10315   -0.08540   -0.09433
 21 Pd    0.04026    0.04314   -0.12316
 22 Pd    0.04920   -0.12112    0.19843
 23 Pd    0.10653   -0.06416    0.34843
 24 Pd   -0.05272   -0.06796   -0.18292
 25 Au   -0.09147   -0.19268   -0.00937
 26 Pd    0.17743   -0.00725   -0.08418
 27 Pd    0.15470   -0.29935   -0.09373
 28 Pd   -0.27071   -0.11340    0.13282
 29 Pd   -0.10787   -0.01011   -0.09404
 30 Pd    0.07634   -0.07071    0.16198
 31 Pd    0.12753   -0.07209    0.05197
 32 Pd    0.01075   -0.01636    0.12474
 33 Pd    0.00728   -0.00019    0.15483
 34 Pd   -0.20101    0.12219    0.06675
 35 Pd   -0.12864    0.06433   -0.03410
 36 Au   -0.03013    0.03043    0.01357
 37 Pd   -0.13996   -0.08944    0.02824
 38 Pd   -0.08118    0.05833   -0.27051
 39 Pd   -0.00546   -0.10563   -0.27386
 40 Au    0.50894   -0.13063   -0.43013
 41 Pd    0.22429    0.21925    0.05988
 42 Pd   -0.05935    0.10357    0.06366
 43 Pd   -0.02256    0.15449    0.06129
 44 Pd    0.02660   -0.22371   -0.08005
 45 Pd   -0.09694    0.07666    0.00730
 46 Pd   -0.08402   -0.12559   -0.12628
 47 Pd    0.30313    0.14466    0.09479
 48 Pd   -0.03047    0.03897    0.11264
 49 Pd    0.02081   -0.00950    0.12617
 50 Pd   -0.13333    0.09575   -0.03252
 51 Pd   -0.22206    0.11171    0.07372
 52 Pd   -0.12954    0.06279    0.26045
 53 Pd   -0.05835    0.20251    0.23104
 54 Pd   -0.01874   -0.02379    0.04257
 55 Pd   -0.07542    0.16979    0.02960
 56 Pd   -0.11725   -0.03807   -0.19510
 57 Pd   -0.14549   -0.25981   -0.41510
 58 Pd   -0.00517   -0.16956   -0.41495
 59 Pd    0.04136   -0.07250   -0.40076
 60 Pd    0.11764    0.12868    0.08820
 61 Au    0.29390   -0.19055    0.47357
 62 Au    0.11832    0.03450    0.69408
 63 Au   -0.32030   -0.16367    0.44589

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.712484    0.013362    9.953952    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129306    2.454467    9.992511    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.552102   -0.000079   10.009665    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963021    2.443515   10.009785    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372396    3.281603   12.290784    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961354    0.810118   12.288136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555792    3.275212   12.322228    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132963    0.813985   12.307068    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529514    1.658643   14.637104    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938360    4.123225   14.626247    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.345414    1.610050   14.610197    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.794794    4.156770   14.611180    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229228    4.934481   16.957506    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784846    2.474851   17.051291    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368612    4.922146   16.959433    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.943645    2.466777   16.969380    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.531437    4.900108    9.953209    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958014    7.371972    9.953649    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399058    4.904729   10.007515    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.817300    7.361924   10.007164    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225173    8.182701   12.307400    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800120    5.738182   12.304517    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382250    8.179128   12.336676    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.969218    5.727452   12.351675    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372057    6.546196   14.615373    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.786947    8.991096   14.632728    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232601    6.552267   14.625248    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.649092    8.980429   14.624292    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.350258   -0.011340   16.963780    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622836    7.371105   16.941094    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547434   -0.007071   16.966696    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808847    7.364907   16.955695    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378404   -0.001636   10.012474    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796822    2.457353   10.015483    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.844642    0.012219   10.006675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270643    2.463806    9.996590    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.699259    3.279539   12.318190    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269511    0.810180   12.319656    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206740    3.282330   12.289781    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795548    0.808561   12.289446    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.265752    1.625185   14.590653    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.656052    4.117545   14.639654    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696337    1.648606   14.640032    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118780    4.111069   14.639794    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542460    4.892373   16.942493    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111342    2.465038   16.951227    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693870    4.902185   16.937869    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.313820    2.471838   16.959977    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.211811    4.918641   10.011264    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.635704    7.371166   10.012617    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.688939    4.924319    9.996748    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.098830    7.383287   10.007372    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526847    8.197519   12.342878    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.115201    5.754119   12.339936    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050513    8.188861   12.321089    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.626081    5.750847   12.319793    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040662    6.549185   14.614155    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456602    8.984383   14.592155    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539284    6.536036   14.592170    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.962701    9.003114   14.593589    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.714035    0.012868   16.959318    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.987955    7.353061   16.997854    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.876575    0.003450   17.019906    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.089006    7.355749   16.995087    ( 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 15:38:34  -199.403953  -1.41
iter:   2 15:40:37  -233.799523  -1.20  -1.76
iter:   3 15:42:40  -190.475391  -1.79  -1.51
iter:   4 15:44:42  -186.651896  -2.33  -2.05
iter:   5 15:46:46  -185.961863  -2.84  -2.30
iter:   6 15:48:50  -185.843218  -3.13  -2.44
iter:   7 15:50:53  -185.646023c -3.38  -2.46
iter:   8 15:52:56  -185.555401c -3.64  -2.61
iter:   9 15:55:01  -185.537295c -3.63  -2.75
iter:  10 15:57:05  -185.509407c -4.21  -2.85
iter:  11 15:59:09  -185.507992c -4.65  -3.00
iter:  12 16:01:13  -185.501540c -4.97  -3.04
iter:  13 16:03:16  -185.505835c -4.80  -3.10
iter:  14 16:05:20  -185.497479c -4.74  -3.12
iter:  15 16:07:36  -185.496876c -5.17  -3.22
iter:  16 16:10:30  -185.495421c -5.24  -3.32
iter:  17 16:13:03  -185.494973c -5.50  -3.34
iter:  18 16:15:30  -185.495567c -5.42  -3.44
iter:  19 16:17:56  -185.494346c -5.40  -3.41
iter:  20 16:20:23  -185.493600c -5.80  -3.60
iter:  21 16:22:49  -185.493847c -5.85  -3.61
iter:  22 16:25:15  -185.493152c -6.15  -3.72
iter:  23 16:27:40  -185.493725c -5.99  -3.79
iter:  24 16:30:05  -185.493222c -6.28  -3.83
iter:  25 16:32:29  -185.493522c -6.50  -3.94
iter:  26 16:34:55  -185.493213c -6.58  -3.94
iter:  27 16:37:19  -185.493614c -6.65  -4.02c
iter:  28 16:39:44  -185.493245c -6.72  -4.06c
iter:  29 16:41:56  -185.493507c -6.99  -4.13c
iter:  30 16:43:59  -185.493423c -7.29  -4.22c
iter:  31 16:46:02  -185.493546c -7.57c -4.27c

Converged after 31 iterations.

Dipole moment: (-39.076474, -2.482075, -0.013563) |e|*Ang

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

Kinetic:       -327.016727
Potential:      +51.733473
External:        +0.000000
XC:             +95.992006
Entropy (-ST):   -3.560769
Local:           -4.421913
--------------------------
Free energy:   -187.273930
Extrapolated:  -185.493546

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46289    1.48599
  0   478     -0.45157    1.44160
  0   479     -0.42775    1.34092
  0   480     -0.42268    1.31833

  1   477     -0.39338    1.18122
  1   478     -0.37361    1.08419
  1   479     -0.36517    1.04217
  1   480     -0.34963    0.96452


Fermi level: -0.35673

No gap

Forces in eV/Ang:
  0 Au    0.00206   -0.00180   -0.19082
  1 Pd    0.02475    0.00964   -0.01311
  2 Pd    0.05561   -0.03512   -0.00116
  3 Pd    0.02055   -0.05381   -0.00312
  4 Pd    0.00556   -0.02102    0.00603
  5 Pd   -0.01983   -0.07629   -0.05888
  6 Pd    0.00799    0.06622   -0.05799
  7 Pd   -0.00876   -0.05251   -0.03779
  8 Au   -0.09247   -0.05927    0.04320
  9 Pd    0.02901   -0.02267    0.03289
 10 Au    0.21754    0.12488    0.07870
 11 Au    0.01573   -0.24203    0.09591
 12 Pd    0.03605    0.04049    0.02187
 13 Au    0.00704    0.04072    0.18855
 14 Pd    0.00948   -0.02538    0.02173
 15 Pd   -0.03295    0.02742    0.04709
 16 Au   -0.01020    0.00814   -0.14238
 17 Au   -0.02143   -0.01011   -0.10977
 18 Pd    0.02783   -0.00337    0.04289
 19 Pd    0.05518    0.00561    0.05288
 20 Pd    0.01879   -0.00078   -0.00060
 21 Pd    0.03732    0.07646   -0.11582
 22 Pd   -0.00654   -0.02345   -0.20989
 23 Pd   -0.00600    0.01824   -0.18265
 24 Pd   -0.05833    0.07787    0.07299
 25 Au    0.09349    0.01645    0.06185
 26 Pd    0.06896    0.07440   -0.05425
 27 Pd   -0.08315   -0.08319   -0.06181
 28 Pd   -0.04112    0.00061   -0.00200
 29 Pd   -0.06490   -0.02881   -0.05293
 30 Pd    0.01318   -0.01880   -0.00458
 31 Pd    0.07899   -0.04384   -0.01072
 32 Pd   -0.00647   -0.03429   -0.00225
 33 Pd   -0.01234   -0.00773    0.00109
 34 Pd   -0.03304    0.00540    0.01734
 35 Pd   -0.03203    0.02118   -0.01884
 36 Au    0.02665    0.01611   -0.04601
 37 Pd    0.11798   -0.08044   -0.27261
 38 Pd   -0.03379    0.06302   -0.04524
 39 Pd   -0.05828    0.01282   -0.05103
 40 Au   -0.26104    0.12534    0.22011
 41 Pd   -0.00574    0.05838   -0.02601
 42 Pd    0.12525    0.01956   -0.00412
 43 Pd   -0.03893    0.06920   -0.01506
 44 Pd   -0.02107   -0.02254   -0.05107
 45 Pd   -0.02156    0.02274    0.03194
 46 Pd   -0.02242   -0.01889   -0.03664
 47 Pd    0.00747    0.05277    0.03193
 48 Pd    0.02293    0.03151    0.02303
 49 Pd    0.02905    0.00775    0.05331
 50 Pd   -0.05519    0.05038    0.04615
 51 Pd   -0.05973    0.02967    0.09573
 52 Pd    0.03709   -0.04912   -0.12686
 53 Pd    0.00336   -0.00005   -0.09563
 54 Pd   -0.05501   -0.00846   -0.05687
 55 Pd   -0.02428    0.02025   -0.01863
 56 Pd    0.01763   -0.01055    0.01993
 57 Pd    0.04415   -0.06123    0.10832
 58 Pd   -0.04267    0.06583    0.13213
 59 Pd   -0.05624   -0.13744    0.12129
 60 Pd    0.05138    0.02545   -0.00781
 61 Au   -0.02265   -0.00167    0.12665
 62 Au   -0.01608    0.00535    0.17255
 63 Au    0.00789   -0.05729    0.11229

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.714094    0.015016    9.928396    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.132936    2.455040    9.990161    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.559397   -0.003630   10.010875    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.965705    2.436188   10.010815    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.372280    3.280186   12.287815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959739    0.801192   12.278261    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558794    3.281711   12.317124    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.133718    0.807987   12.301919    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.518781    1.655470   14.641930    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.938509    4.124731   14.628544    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.362958    1.618766   14.614907    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796201    4.140772   14.617759    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234834    4.941272   16.960673    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784011    2.481355   17.084136    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.368370    4.920604   16.962850    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.938274    2.470832   16.976719    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.529260    4.898919    9.932434    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955778    7.370934    9.936220    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.404847    4.903015   10.012870    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.825774    7.361089   10.013477    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.228483    8.181450   12.306044    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804434    5.746481   12.291152    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382266    8.175101   12.318245    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.970076    5.728410   12.338051    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365454    6.553111   14.620218    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.795114    8.990109   14.638833    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.241988    6.559667   14.618624    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642835    8.967934   14.616775    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.342397   -0.012835   16.965402    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614813    7.368062   16.934468    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.549811   -0.009937   16.968458    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.818560    7.359498   16.955328    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377899   -0.005317   10.013961    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795678    2.456571   10.017719    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.838551    0.014441   10.009339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.265649    2.466823    9.994222    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701531    3.281580   12.313739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.279480    0.800844   12.292567    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202220    3.289483   12.281507    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.789599    0.808403   12.280543    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.246430    1.636024   14.606931    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.658553    4.126439   14.637854    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.708146    1.651999   14.640490    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114546    4.120164   14.639118    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.540702    4.887029   16.936246    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.107839    2.468382   16.954547    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.690456    4.898556   16.932442    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.318736    2.479142   16.964496    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213704    4.922352   10.015132    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.638918    7.371817   10.019723    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681545    4.930712   10.000954    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.089761    7.387811   10.018033    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528807    8.193430   12.333668    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114738    5.756895   12.333470    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044712    8.187681   12.315942    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622598    5.755219   12.318321    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.040829    6.547600   14.613484    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.459054    8.974644   14.597373    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534912    6.540342   14.599790    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957600    8.988265   14.600310    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720830    0.017200   16.959742    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.989708    7.350276   17.017122    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.876579    0.004463   17.046828    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.085404    7.347727   17.012527    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:48:59  -187.791999  -2.28
iter:   2 16:51:04  -196.121436  -1.97  -2.16
iter:   3 16:53:56  -186.695973  -2.42  -1.86
iter:   4 16:56:49  -185.699871  -3.19  -2.35
iter:   5 16:59:41  -185.586253  -3.78  -2.77
iter:   6 17:02:27  -185.565840c -4.23  -2.97
iter:   7 17:04:51  -185.557972c -4.71  -3.08
iter:   8 17:07:16  -185.551960c -4.55  -3.17
iter:   9 17:09:41  -185.556995c -4.86  -3.33
iter:  10 17:12:20  -185.549436c -5.22  -3.24
iter:  11 17:15:34  -185.549771c -5.54  -3.46
iter:  12 17:18:39  -185.548856c -5.88  -3.51
iter:  13 17:21:36  -185.547994c -5.54  -3.60
iter:  14 17:24:32  -185.548228c -5.85  -3.74
iter:  15 17:27:08  -185.548663c -6.24  -3.80
iter:  16 17:29:42  -185.548002c -6.24  -3.80
iter:  17 17:32:16  -185.548004c -6.46  -3.78
iter:  18 17:34:54  -185.547862c -6.56  -3.97
iter:  19 17:37:42  -185.547682c -6.56  -3.97
iter:  20 17:40:32  -185.547722c -6.69  -4.07c
iter:  21 17:43:21  -185.547984c -6.55  -4.17c
iter:  22 17:46:09  -185.547634c -7.02  -4.20c
iter:  23 17:48:58  -185.547767c -7.09  -4.23c
iter:  24 17:51:49  -185.547718c -7.28  -4.42c
iter:  25 17:54:39  -185.547725c -7.68c -4.49c

Converged after 25 iterations.

Dipole moment: (-39.639941, -3.384959, -0.018687) |e|*Ang

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

Kinetic:       -329.673232
Potential:      +53.806515
External:        +0.000000
XC:             +96.598139
Entropy (-ST):   -3.562228
Local:           -4.498033
--------------------------
Free energy:   -187.328839
Extrapolated:  -185.547725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46616    1.48270
  0   478     -0.45684    1.44614
  0   479     -0.43139    1.33872
  0   480     -0.42514    1.31075

  1   477     -0.39796    1.18338
  1   478     -0.37805    1.08570
  1   479     -0.36910    1.04117
  1   480     -0.35244    0.95791


Fermi level: -0.36086

No gap

Forces in eV/Ang:
  0 Au    0.01965   -0.01858   -0.16185
  1 Pd    0.00334    0.00826   -0.01100
  2 Pd   -0.00439   -0.03026   -0.05122
  3 Pd    0.00593   -0.00746   -0.03180
  4 Pd   -0.00547   -0.00761    0.06748
  5 Pd   -0.02225    0.00911    0.10752
  6 Pd   -0.00868    0.03225   -0.02912
  7 Pd   -0.02098   -0.03504   -0.03705
  8 Au    0.10698   -0.01605   -0.02062
  9 Pd    0.03466   -0.04611   -0.00572
 10 Au   -0.00489    0.00225    0.08674
 11 Au    0.01187   -0.01853    0.06417
 12 Pd   -0.00672   -0.01198    0.00764
 13 Au    0.01212    0.00141    0.13852
 14 Pd    0.02515   -0.02142    0.01634
 15 Pd    0.00061   -0.01531    0.00986
 16 Au   -0.00458    0.01989   -0.09411
 17 Au   -0.01613   -0.00508   -0.09761
 18 Pd   -0.01856    0.00571   -0.01514
 19 Pd    0.00574    0.04522   -0.03387
 20 Pd   -0.04217    0.03560    0.01691
 21 Pd   -0.01302    0.00830    0.07481
 22 Pd   -0.00494    0.02425   -0.12005
 23 Pd   -0.02991    0.02175   -0.13153
 24 Pd    0.01431   -0.00593    0.02940
 25 Au   -0.03348    0.00118   -0.02241
 26 Pd   -0.06783   -0.05642   -0.05064
 27 Pd    0.01894    0.09907   -0.03146
 28 Pd    0.01032    0.01411   -0.03515
 29 Pd    0.00051   -0.00792    0.00104
 30 Pd    0.01170    0.00448    0.01732
 31 Pd    0.01370   -0.02692    0.00852
 32 Pd    0.00178   -0.02012   -0.07964
 33 Pd   -0.01362    0.00024   -0.05754
 34 Pd    0.00174   -0.02141   -0.05242
 35 Pd    0.00502    0.02002   -0.04363
 36 Au    0.00536   -0.01719   -0.01914
 37 Pd    0.03384   -0.00992   -0.01033
 38 Pd    0.01421   -0.01154    0.06142
 39 Pd    0.01021    0.00607    0.07945
 40 Au    0.00796   -0.03068    0.08515
 41 Pd   -0.06054   -0.03118   -0.05652
 42 Pd   -0.08179   -0.02952   -0.05883
 43 Pd    0.00692    0.02258   -0.05903
 44 Pd   -0.01898    0.01970   -0.00254
 45 Pd    0.00237    0.00993    0.06246
 46 Pd   -0.00126    0.01274    0.02114
 47 Pd   -0.05007    0.00464    0.01243
 48 Pd    0.02973    0.01264   -0.05658
 49 Pd    0.01008    0.00420   -0.03446
 50 Pd   -0.01362    0.01505    0.00981
 51 Pd    0.00387   -0.00592    0.01753
 52 Pd    0.04197   -0.03242   -0.08119
 53 Pd    0.03603   -0.02507   -0.08336
 54 Pd    0.00852    0.00242    0.02643
 55 Pd    0.01559   -0.02887    0.00642
 56 Pd    0.06193    0.01933    0.03045
 57 Pd    0.03280    0.01430    0.13082
 58 Pd   -0.01777    0.03783    0.11128
 59 Pd   -0.04405    0.04073    0.09403
 60 Pd    0.00759   -0.00619   -0.00837
 61 Au   -0.03183    0.02635    0.09845
 62 Au   -0.02156    0.00484    0.08099
 63 Au    0.01970   -0.00529    0.07711

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717618    0.013961    9.895448    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135258    2.456199    9.987486    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.562524   -0.008923   10.005454    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967784    2.431525   10.007716    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371363    3.278823   12.293841    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956392    0.798061   12.286104    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559653    3.288488   12.311502    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131918    0.800836   12.294713    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526891    1.652884   14.641631    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942074    4.120762   14.628557    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.368809    1.621774   14.626773    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.798233    4.133833   14.627697    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237014    4.943527   16.963273    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784708    2.485051   17.119507    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371033    4.917570   16.966709    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935423    2.471081   16.981878    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.527418    4.900291    9.909913    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.952786    7.369846    9.914751    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.405929    4.902583   10.013636    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.831010    7.365913   10.012337    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225124    8.184968   12.307174    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.804871    5.751306   12.294059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.381853    8.175865   12.296117    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.967169    5.731268   12.317188    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364124    6.555146   14.625266    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794205    8.989079   14.638705    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.238410    6.555915   14.609147    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.643030    8.973539   14.609238    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.339185   -0.012186   16.962285    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.610948    7.365713   16.931331    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.552591   -0.010912   16.971992    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824996    7.353527   16.956420    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377939   -0.009476   10.005261    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793524    2.456257   10.012192    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.835324    0.013242   10.004292    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263586    2.470865    9.987668    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703071    3.280469   12.309479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.287485    0.795186   12.279536    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201681    3.291417   12.284423    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788233    0.808675   12.285397    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.240911    1.636481   14.622915    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.653040    4.127330   14.630318    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702993    1.650240   14.633673    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.113459    4.127531   14.631772    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537691    4.886259   16.932888    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.106224    2.471369   16.963740    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.688481    4.898056   16.932188    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.315875    2.483471   16.968376    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218086    4.925688   10.010274    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641651    7.372584   10.019067    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676112    4.935738   10.003882    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085410    7.389492   10.025150    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534347    8.187879   12.320614    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118759    5.755796   12.321237    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043150    8.187372   12.317114    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.622707    5.754225   12.318583    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048096    6.549144   14.616197    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463617    8.971143   14.614209    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530784    6.546245   14.615267    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950088    8.986510   14.613319    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725196    0.018829   16.959234    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.987678    7.351575   17.039539    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.874375    0.005637   17.071292    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.085024    7.342930   17.031403    ( 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 17:58:40  -186.495035  -2.50
iter:   2 18:01:27  -188.590638  -2.45  -2.34
iter:   3 18:04:14  -186.472792  -2.77  -2.11
iter:   4 18:07:01  -185.620705  -3.64  -2.38
iter:   5 18:09:48  -185.598975  -4.37  -2.98
iter:   6 18:12:36  -185.591794c -4.37  -3.10
iter:   7 18:15:24  -185.586015c -4.89  -3.18
iter:   8 18:18:09  -185.582927c -4.81  -3.33
iter:   9 18:20:56  -185.582100c -5.39  -3.49
iter:  10 18:23:44  -185.583236c -5.63  -3.55
iter:  11 18:26:32  -185.582032c -5.63  -3.57
iter:  12 18:29:21  -185.581547c -5.86  -3.60
iter:  13 18:32:08  -185.580981c -5.96  -3.83
iter:  14 18:34:58  -185.581063c -6.46  -3.91
iter:  15 18:37:49  -185.580751c -6.63  -4.00
iter:  16 18:40:40  -185.580900c -6.69  -3.99
iter:  17 18:43:30  -185.580565c -6.59  -4.08c
iter:  18 18:46:20  -185.580713c -6.77  -4.10c
iter:  19 18:49:09  -185.580565c -7.07  -4.25c
iter:  20 18:51:57  -185.580655c -7.02  -4.36c
iter:  21 18:54:45  -185.580524c -7.33  -4.48c
iter:  22 18:57:34  -185.580641c -7.61c -4.51c

Converged after 22 iterations.

Dipole moment: (-40.151048, -3.171355, -0.019484) |e|*Ang

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

Kinetic:       -335.175410
Potential:      +58.344886
External:        +0.000000
XC:             +97.551413
Entropy (-ST):   -3.554516
Local:           -4.524272
--------------------------
Free energy:   -187.357899
Extrapolated:  -185.580641

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47014    1.48432
  0   478     -0.46164    1.45112
  0   479     -0.43500    1.33899
  0   480     -0.42791    1.30724

  1   477     -0.40118    1.18180
  1   478     -0.38036    1.07956
  1   479     -0.37233    1.03958
  1   480     -0.35410    0.94848


Fermi level: -0.36441

No gap

Forces in eV/Ang:
  0 Au   -0.00233    0.00851   -0.09690
  1 Pd   -0.00444   -0.00359   -0.01298
  2 Pd   -0.00728    0.00514   -0.04116
  3 Pd   -0.00425    0.00524   -0.00023
  4 Pd    0.00532    0.00018    0.04282
  5 Pd    0.01254    0.05056    0.04039
  6 Pd   -0.00841   -0.00874   -0.02491
  7 Pd   -0.01986    0.00972   -0.03981
  8 Au   -0.01088    0.03404   -0.01027
  9 Pd    0.00832    0.02353   -0.03138
 10 Au   -0.00318   -0.01514    0.06444
 11 Au   -0.01894    0.02949    0.04184
 12 Pd   -0.01201   -0.03189    0.00067
 13 Au    0.00118   -0.02085    0.08262
 14 Pd   -0.00457    0.00268    0.01309
 15 Pd    0.01583   -0.01639    0.01083
 16 Au   -0.00513   -0.00458   -0.06361
 17 Au    0.00629    0.00872   -0.09251
 18 Pd   -0.00595    0.00619   -0.02029
 19 Pd   -0.01424    0.01057   -0.06313
 20 Pd   -0.02277    0.01113   -0.00256
 21 Pd   -0.03963   -0.03981    0.06837
 22 Pd   -0.03552    0.03099   -0.00503
 23 Pd   -0.02272    0.02241   -0.00001
 24 Pd   -0.03041   -0.02045   -0.01645
 25 Au   -0.06811    0.00732   -0.03895
 26 Pd   -0.04292   -0.02774   -0.00300
 27 Pd    0.02982    0.04849    0.02023
 28 Pd    0.03077    0.00197   -0.00070
 29 Pd    0.03487    0.01235   -0.02053
 30 Pd   -0.00427    0.00824   -0.00700
 31 Pd   -0.03410    0.00203   -0.00414
 32 Pd   -0.00110    0.01151   -0.02656
 33 Pd   -0.00232    0.00246   -0.01484
 34 Pd    0.01909   -0.00116   -0.04745
 35 Pd    0.01495   -0.00418   -0.02539
 36 Au   -0.00174   -0.03482   -0.01464
 37 Pd   -0.03370    0.00841    0.06141
 38 Pd    0.00779   -0.05486    0.03780
 39 Pd    0.04029   -0.01607    0.07712
 40 Au    0.06183   -0.07589    0.00613
 41 Pd   -0.01231   -0.04589   -0.01818
 42 Pd   -0.03992   -0.01650   -0.02895
 43 Pd    0.02148   -0.06014   -0.03978
 44 Pd    0.00435    0.01703    0.00870
 45 Pd    0.00478   -0.00773   -0.02223
 46 Pd    0.00061    0.00984    0.00252
 47 Pd   -0.03546   -0.01967   -0.00333
 48 Pd   -0.00727    0.00059   -0.03268
 49 Pd   -0.01087    0.00541   -0.03639
 50 Pd    0.01744   -0.01366   -0.02514
 51 Pd    0.02282   -0.01522   -0.04315
 52 Pd    0.02380    0.01270    0.03614
 53 Pd    0.04100   -0.01247   -0.00928
 54 Pd    0.04558    0.01696    0.05495
 55 Pd    0.02829   -0.00824    0.00315
 56 Pd    0.01580    0.02552    0.01446
 57 Pd    0.02561    0.03827    0.05288
 58 Pd    0.05064   -0.00195   -0.00039
 59 Pd   -0.00328    0.04929    0.00984
 60 Pd   -0.02032   -0.00896   -0.01179
 61 Au    0.00847    0.01334    0.04731
 62 Au   -0.01220    0.00972    0.05015
 63 Au   -0.00271    0.02802    0.06063

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.718558    0.015101    9.866485    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.136188    2.456233    9.984412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.564268   -0.010682    9.998485    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968464    2.429094   10.006972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.371892    3.277985   12.300969    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.956694    0.801760   12.291459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559329    3.291026   12.304977    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.128710    0.798579   12.285934    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.524706    1.655626   14.641459    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944570    4.122899   14.625014    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.375521    1.623468   14.640640    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796603    4.130417   14.638439    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.237328    4.941375   16.964872    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.785006    2.484769   17.148361    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371206    4.916545   16.970404    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.935528    2.469899   16.986580    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.525719    4.899932    9.889781    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.952201    7.370454    9.891874    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.406710    4.902989   10.012461    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.832566    7.368620   10.005016    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.221846    8.187247   12.306896    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800699    5.749450   12.300650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376769    8.179389   12.283753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.963312    5.735518   12.306996    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.357763    6.554976   14.626068    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.787057    8.989836   14.635065    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233913    6.553194   14.604374    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645148    8.978667   14.607958    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.340734   -0.011980   16.961583    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.612570    7.365915   16.925896    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.553321   -0.010749   16.972237    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.824636    7.350737   16.955960    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377636   -0.010057    9.999438    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792275    2.456286   10.009020    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.835653    0.013192    9.997023    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.263860    2.472156    9.981748    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.703953    3.275901   12.304996    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288119    0.792264   12.276620    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201445    3.286341   12.288503    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791717    0.806661   12.295252    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.241556    1.629464   14.633506    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650182    4.123440   14.625134    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699558    1.648287   14.627842    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.114945    4.123616   14.623981    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536918    4.887228   16.931507    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.105593    2.471956   16.964135    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687183    4.898440   16.931117    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.311118    2.483805   16.970121    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.218877    4.927684   10.005362    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641789    7.373741   10.015702    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.675124    4.936910   10.002477    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.085125    7.388970   10.024089    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539919    8.186833   12.318953    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.125475    5.754242   12.314375    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.047372    8.189325   12.323466    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.625761    5.753794   12.318619    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052506    6.552693   14.619059    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.469338    8.973091   14.628284    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.535388    6.549104   14.622316    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946047    8.988687   14.620820    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725348    0.019072   16.957448    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.988313    7.353282   17.056956    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.871898    0.007532   17.091496    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.084036    7.343444   17.049207    ( 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 19:01:40  -186.096103  -2.76
iter:   2 19:04:32  -188.394069  -2.70  -2.45
iter:   3 19:07:24  -185.795068  -2.99  -2.14
iter:   4 19:10:19  -185.615627  -3.89  -2.72
iter:   5 19:13:11  -185.608448c -4.46  -3.13
iter:   6 19:16:04  -185.602707c -4.84  -3.20
iter:   7 19:18:57  -185.600962c -4.90  -3.36
iter:   8 19:21:50  -185.599701c -5.34  -3.50
iter:   9 19:24:43  -185.599140c -5.79  -3.59
iter:  10 19:27:34  -185.600670c -5.69  -3.69
iter:  11 19:30:26  -185.598701c -5.74  -3.65
iter:  12 19:33:17  -185.598772c -6.27  -3.79
iter:  13 19:36:05  -185.598700c -6.63  -3.96
iter:  14 19:38:53  -185.598370c -6.69  -4.01c
iter:  15 19:41:41  -185.598266c -6.63  -4.09c
iter:  16 19:44:29  -185.598416c -6.90  -4.21c
iter:  17 19:47:18  -185.598134c -7.09  -4.17c
iter:  18 19:50:07  -185.598270c -7.23  -4.30c
iter:  19 19:52:59  -185.598233c -7.23  -4.35c
iter:  20 19:55:50  -185.598130c -7.14  -4.50c
iter:  21 19:58:40  -185.598186c -7.52c -4.61c

Converged after 21 iterations.

Dipole moment: (-40.743149, -3.136171, -0.020143) |e|*Ang

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

Kinetic:       -339.838621
Potential:      +62.183928
External:        +0.000000
XC:             +98.368412
Entropy (-ST):   -3.547440
Local:           -4.538184
--------------------------
Free energy:   -187.371905
Extrapolated:  -185.598186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47422    1.48690
  0   478     -0.46516    1.45160
  0   479     -0.43909    1.34198
  0   480     -0.43147    1.30790

  1   477     -0.40423    1.18006
  1   478     -0.38239    1.07273
  1   479     -0.37542    1.03795
  1   480     -0.35641    0.94302


Fermi level: -0.36782

No gap

Forces in eV/Ang:
  0 Au   -0.01279    0.01202   -0.02747
  1 Pd   -0.00844   -0.00977   -0.02888
  2 Pd   -0.00927    0.01889   -0.01594
  3 Pd   -0.00159    0.02002    0.01078
  4 Pd    0.01046    0.00065    0.01166
  5 Pd    0.02356    0.04074    0.00967
  6 Pd    0.00332   -0.01893   -0.02268
  7 Pd   -0.00694    0.01187   -0.03838
  8 Au    0.00779    0.01799   -0.01817
  9 Pd   -0.01891    0.01217   -0.01605
 10 Au   -0.04670   -0.00631    0.02736
 11 Au    0.00023    0.02570    0.02282
 12 Pd   -0.00976   -0.02105   -0.00124
 13 Au   -0.00677   -0.01429    0.04024
 14 Pd   -0.01877    0.00803    0.01699
 15 Pd    0.01219   -0.00459    0.00041
 16 Au    0.01133   -0.00599   -0.02512
 17 Au    0.01004    0.00944   -0.04927
 18 Pd   -0.00844    0.00423   -0.00575
 19 Pd   -0.02629   -0.00947   -0.03536
 20 Pd   -0.00049   -0.00660   -0.01825
 21 Pd   -0.02342   -0.03565    0.01764
 22 Pd   -0.02359    0.01624    0.01625
 23 Pd   -0.00962    0.00898    0.01653
 24 Pd   -0.01881   -0.00543   -0.01786
 25 Au   -0.02797   -0.00486   -0.03684
 26 Pd   -0.01566    0.00078    0.02598
 27 Pd   -0.00308    0.02581    0.02777
 28 Pd    0.02275   -0.00442    0.04409
 29 Pd    0.01853    0.01148   -0.01755
 30 Pd   -0.01556    0.00143   -0.02693
 31 Pd   -0.03197    0.01815   -0.01924
 32 Pd    0.00908    0.01865    0.03425
 33 Pd    0.00660   -0.00216    0.02931
 34 Pd    0.01523    0.00723   -0.01290
 35 Pd    0.00792   -0.01362   -0.00682
 36 Au   -0.01538   -0.00764   -0.01729
 37 Pd   -0.03889    0.01393    0.03912
 38 Pd    0.00210   -0.03832    0.01365
 39 Pd    0.02562   -0.01987    0.02108
 40 Au    0.05610   -0.03178   -0.00609
 41 Pd    0.01404   -0.02624    0.00921
 42 Pd   -0.02103   -0.00481   -0.00027
 43 Pd    0.00573   -0.02576   -0.00771
 44 Pd    0.00600    0.01239    0.00137
 45 Pd   -0.00585   -0.00929   -0.04263
 46 Pd    0.00914    0.00139   -0.02162
 47 Pd   -0.00643   -0.02310   -0.00424
 48 Pd   -0.02045   -0.00987    0.01613
 49 Pd   -0.00840    0.00528   -0.00353
 50 Pd    0.02233   -0.02168   -0.02794
 51 Pd    0.02643   -0.00501   -0.03960
 52 Pd   -0.00378    0.02437    0.04750
 53 Pd    0.01537   -0.00382    0.03054
 54 Pd    0.04188    0.01410    0.02163
 55 Pd    0.02049    0.00123   -0.00601
 56 Pd    0.01444   -0.00616    0.00267
 57 Pd    0.01075    0.00789    0.01912
 58 Pd    0.01782   -0.01703   -0.02425
 59 Pd    0.02133    0.02300   -0.00872
 60 Pd   -0.02941   -0.00416   -0.00193
 61 Au    0.00579    0.00971    0.00815
 62 Au    0.00643   -0.00486    0.03644
 63 Au    0.01068    0.01985    0.02622

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.717298    0.016872    9.849295    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135653    2.455082    9.978982    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.564192   -0.009394    9.993540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968834    2.430404   10.007834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373548    3.277430   12.305615    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.959573    0.807621   12.294970    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559763    3.290447   12.298613    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126425    0.798346   12.276832    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525512    1.657851   14.639107    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.943389    4.124228   14.622145    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373633    1.624886   14.650776    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796646    4.129406   14.647015    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236474    4.938228   16.965585    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.784360    2.483307   17.167144    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369021    4.916742   16.974474    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936797    2.469131   16.988800    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.526685    4.899363    9.877046    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.952930    7.371756    9.875343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.405874    4.903725   10.011764    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.830123    7.368707    9.998245    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220579    8.187398   12.304381    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796572    5.745079   12.304290    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371828    8.182668   12.277816    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.960366    5.738546   12.301946    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.352663    6.555236   14.625210    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.782008    8.989540   14.629328    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230501    6.552867   14.605275    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644292    8.983970   14.610211    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.343918   -0.012373   16.967314    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.614674    7.367072   16.921083    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551641   -0.010739   16.968600    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.821341    7.351546   16.953003    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.378819   -0.008332   10.001690    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.792512    2.455861   10.011643    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.837427    0.014017    9.992709    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264636    2.471160    9.978220    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.702419    3.273586   12.300283    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284918    0.792114   12.277195    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201368    3.280224   12.291754    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.795626    0.803493   12.301282    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.246147    1.624421   14.640016    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.650514    4.119062   14.623858    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696222    1.646941   14.625314    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115666    4.120307   14.619681    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.536975    4.889195   16.930492    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104247    2.471279   16.959478    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.687794    4.898617   16.927398    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308351    2.481439   16.970672    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216904    4.927456   10.005949    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641212    7.375000   10.014634    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.677029    4.935084    9.998883    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.087996    7.388500   10.019799    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.542015    8.188873   12.322294    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130075    5.752937   12.314329    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053878    8.191797   12.327825    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.629403    5.753766   12.317567    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.056989    6.552840   14.620930    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473562    8.973952   14.638378    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538244    6.548926   14.624293    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.946566    8.991105   14.624754    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722029    0.018859   16.956473    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.988549    7.355487   17.066324    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.871640    0.007480   17.106234    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.085693    7.345466   17.060755    ( 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 20:02:46  -185.837799  -3.00
iter:   2 20:05:37  -186.012826  -3.17  -2.65
iter:   3 20:08:27  -185.920810c -3.46  -2.56
iter:   4 20:11:17  -185.615976c -4.08  -2.54
iter:   5 20:14:05  -185.610593c -4.92  -3.23
iter:   6 20:16:50  -185.607761c -5.11  -3.38
iter:   7 20:19:36  -185.606658c -5.22  -3.50
iter:   8 20:22:20  -185.606418c -5.64  -3.63
iter:   9 20:25:04  -185.606046c -6.07  -3.71
iter:  10 20:27:47  -185.607330c -5.98  -3.71
iter:  11 20:30:32  -185.606190c -5.94  -3.72
iter:  12 20:33:19  -185.605932c -6.42  -3.99
iter:  13 20:36:05  -185.605945c -6.74  -4.06c
iter:  14 20:38:51  -185.605949c -7.03  -4.13c
iter:  15 20:41:37  -185.605699c -7.00  -4.17c
iter:  16 20:44:13  -185.606027c -7.02  -4.16c
iter:  17 20:46:57  -185.605759c -7.14  -4.16c
iter:  18 20:49:41  -185.605713c -7.31  -4.33c
iter:  19 20:52:28  -185.605727c -7.30  -4.42c
iter:  20 20:55:15  -185.605725c -7.49c -4.47c

Converged after 20 iterations.

Dipole moment: (-41.361257, -3.231534, -0.018949) |e|*Ang

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

Kinetic:       -342.971680
Potential:      +64.816502
External:        +0.000000
XC:             +98.869909
Entropy (-ST):   -3.543985
Local:           -4.548463
--------------------------
Free energy:   -187.377717
Extrapolated:  -185.605725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47585    1.48743
  0   478     -0.46652    1.45107
  0   479     -0.44136    1.34545
  0   480     -0.43315    1.30877

  1   477     -0.40579    1.18040
  1   478     -0.38287    1.06768
  1   479     -0.37702    1.03854
  1   480     -0.35776    0.94231


Fermi level: -0.36931

No gap

Forces in eV/Ang:
  0 Au   -0.01176    0.00107    0.02507
  1 Pd   -0.00399   -0.00223   -0.03108
  2 Pd    0.00017    0.01196    0.00663
  3 Pd    0.00803    0.01755    0.00528
  4 Pd    0.01306    0.00335    0.00804
  5 Pd    0.01578   -0.00009   -0.01085
  6 Pd   -0.00471   -0.00577   -0.01987
  7 Pd    0.00088    0.00418   -0.02437
  8 Au   -0.02503   -0.00122   -0.02611
  9 Pd   -0.01512    0.01199   -0.00676
 10 Au    0.00791   -0.00486   -0.00274
 11 Au    0.00242    0.00389   -0.00029
 12 Pd   -0.00012   -0.00099    0.00364
 13 Au   -0.00566   -0.00431    0.00143
 14 Pd   -0.01985    0.00894    0.00749
 15 Pd   -0.00762    0.00582    0.00204
 16 Au    0.00799    0.00290    0.01259
 17 Au    0.00137    0.00783    0.00573
 18 Pd   -0.00591   -0.00057    0.00297
 19 Pd   -0.01863   -0.01299    0.00183
 20 Pd    0.01865   -0.01461   -0.01992
 21 Pd    0.00315   -0.00916   -0.00152
 22 Pd   -0.00668   -0.00161   -0.00761
 23 Pd   -0.00415    0.00431    0.00310
 24 Pd   -0.00598   -0.00950   -0.01479
 25 Au    0.00995    0.00572   -0.03472
 26 Pd    0.01760    0.00616    0.00344
 27 Pd   -0.00378   -0.01355    0.00145
 28 Pd    0.00461   -0.00762    0.04977
 29 Pd    0.00320   -0.00046   -0.01133
 30 Pd   -0.02068   -0.00107   -0.03180
 31 Pd   -0.01476    0.01831   -0.02242
 32 Pd    0.00815    0.00968    0.04965
 33 Pd    0.00644   -0.00111    0.03430
 34 Pd    0.00528    0.00235    0.00976
 35 Pd   -0.00699   -0.00713   -0.00257
 36 Au   -0.00220    0.01103   -0.00715
 37 Pd   -0.01276    0.00633    0.00176
 38 Pd   -0.00205   -0.00311    0.01461
 39 Pd   -0.00011   -0.00585    0.01983
 40 Au   -0.01819    0.00131   -0.00061
 41 Pd    0.01387    0.00963    0.00297
 42 Pd    0.02681    0.00353   -0.00832
 43 Pd   -0.00236   -0.00951   -0.00717
 44 Pd    0.00056    0.00305   -0.00574
 45 Pd   -0.00118   -0.00629   -0.04098
 46 Pd    0.00934    0.00230   -0.02187
 47 Pd    0.00698   -0.00851    0.00784
 48 Pd   -0.01188   -0.00969    0.03806
 49 Pd    0.00373    0.00160    0.02029
 50 Pd    0.01523   -0.00392   -0.01604
 51 Pd    0.01642   -0.00136   -0.00784
 52 Pd   -0.00993    0.00473    0.01432
 53 Pd   -0.00367    0.00166    0.00845
 54 Pd    0.00877   -0.00291    0.00628
 55 Pd    0.00431    0.01327    0.00220
 56 Pd   -0.00381   -0.00229   -0.00960
 57 Pd   -0.01210   -0.00020    0.01098
 58 Pd   -0.00396   -0.00872   -0.01729
 59 Pd    0.01448   -0.01015   -0.00608
 60 Pd   -0.01073   -0.00269    0.00097
 61 Au    0.00304   -0.00384   -0.01945
 62 Au    0.00827   -0.00212    0.01531
 63 Au    0.00515   -0.00307   -0.00487

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.715704    0.017237    9.848054    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134979    2.454606    9.974142    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.563957   -0.007785    9.992804    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969807    2.432913   10.008417    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375431    3.277700   12.308188    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961988    0.809296   12.295456    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559118    3.289642   12.294803    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125825    0.798783   12.271839    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.523526    1.658276   14.635257    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.941615    4.125701   14.620539    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.373778    1.624364   14.653211    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796888    4.130001   14.649144    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.236048    4.937081   16.966127    ( 0.0000,  0.0000,  0.0000)
  13 Au    10.783665    2.482244   17.171421    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366366    4.917759   16.976249    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.936366    2.469397   16.989408    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.527835    4.899727    9.875660    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.953228    7.372983    9.872145    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.404715    4.903917   10.011662    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.827173    7.367524    9.996453    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222097    8.185990   12.301640    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.795750    5.742777   12.305914    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369840    8.183527   12.275409    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958971    5.739882   12.300820    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.351022    6.553879   14.623282    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.781478    8.990243   14.623606    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231074    6.552907   14.605721    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644050    8.984547   14.610934    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.345519   -0.013220   16.974110    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.615840    7.367334   16.918842    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548837   -0.010726   16.964107    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.818609    7.353866   16.949783    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380039   -0.006812   10.007400    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.793259    2.455675   10.015769    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.838671    0.014271    9.992404    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.264192    2.470132    9.976893    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.701822    3.274114   12.298409    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282581    0.793041   12.278370    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.201340    3.278128   12.294889    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796786    0.802135   12.305900    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.245644    1.622791   14.641442    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.651739    4.118700   14.623578    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697805    1.646752   14.623327    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115773    4.118133   14.617448    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537002    4.890292   16.929786    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.103963    2.470334   16.953859    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.689106    4.899141   16.924328    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.308022    2.479705   16.971654    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.215194    4.926247   10.009998    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641469    7.375478   10.016278    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679406    4.934117    9.996102    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.090882    7.388023   10.017650    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.541581    8.189806   12.324554    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.130983    5.752584   12.314924    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.056627    8.192074   12.329973    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.630958    5.755011   12.317699    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057878    6.552871   14.620447    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473246    8.974615   14.642635    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538588    6.547983   14.623146    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948231    8.991205   14.625298    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719868    0.018307   16.956269    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.988743    7.355773   17.066201    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.872374    0.007265   17.111028    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.086853    7.345812   17.062785    ( 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 20:59:14  -185.642117  -3.60
iter:   2 21:01:56  -185.737716  -3.84  -3.05
iter:   3 21:04:39  -185.651294c -4.13  -2.79
iter:   4 21:07:24  -185.609999c -4.83  -2.97
iter:   5 21:10:08  -185.609396c -5.50  -3.63
iter:   6 21:12:50  -185.609015c -5.80  -3.75
iter:   7 21:15:35  -185.608798c -5.94  -3.84
iter:   8 21:18:11  -185.608859c -6.21  -4.00
iter:   9 21:20:59  -185.608575c -6.52  -4.11c
iter:  10 21:23:53  -185.608925c -6.66  -4.04c
iter:  11 21:26:46  -185.608735c -6.73  -4.17c
iter:  12 21:29:38  -185.608694c -7.02  -4.33c
iter:  13 21:32:34  -185.608684c -7.28  -4.41c
iter:  14 21:35:31  -185.608715c -7.59c -4.44c

Converged after 14 iterations.

Dipole moment: (-41.187457, -3.290199, -0.019385) |e|*Ang

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

Kinetic:       -343.149929
Potential:      +64.948779
External:        +0.000000
XC:             +98.896651
Entropy (-ST):   -3.542920
Local:           -4.532756
--------------------------
Free energy:   -187.380175
Extrapolated:  -185.608715

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47677    1.48748
  0   478     -0.46724    1.45032
  0   479     -0.44277    1.34760
  0   480     -0.43386    1.30785

  1   477     -0.40693    1.18148
  1   478     -0.38395    1.06854
  1   479     -0.37811    1.03940
  1   480     -0.35871    0.94251


Fermi level: -0.37022

No gap

Forces in eV/Ang:
  0 Au   -0.00072   -0.00372    0.02454
  1 Pd   -0.00088    0.00411   -0.01330
  2 Pd    0.00625   -0.00394    0.01083
  3 Pd    0.00894    0.00026   -0.00170
  4 Pd   -0.00923    0.00410   -0.00102
  5 Pd   -0.00879   -0.01846   -0.01566
  6 Pd    0.00028   -0.00042   -0.00626
  7 Pd    0.00733    0.00212   -0.00871
  8 Au    0.01609   -0.00575   -0.01474
  9 Pd    0.00111   -0.01712    0.00353
 10 Au   -0.01049    0.00241    0.01259
 11 Au   -0.00047   -0.00473    0.01278
 12 Pd    0.00130    0.00976    0.00412
 13 Au   -0.00420    0.00952   -0.01251
 14 Pd    0.00150   -0.00256   -0.00373
 15 Pd   -0.01471    0.00058   -0.01617
 16 Au    0.00149    0.00736    0.01399
 17 Au   -0.00516    0.00191    0.01089
 18 Pd    0.00208   -0.00139    0.00104
 19 Pd    0.00571   -0.00559    0.01471
 20 Pd    0.01029   -0.00425   -0.01221
 21 Pd    0.01545    0.02199   -0.01494
 22 Pd    0.01384   -0.01459    0.00436
 23 Pd    0.00581   -0.00657    0.00362
 24 Pd    0.01653    0.00337   -0.00472
 25 Au    0.01350   -0.01079   -0.01530
 26 Pd    0.01537    0.00849    0.00272
 27 Pd   -0.00040   -0.01397    0.00159
 28 Pd   -0.01886   -0.00128    0.01791
 29 Pd   -0.01158   -0.00479    0.00427
 30 Pd   -0.00412   -0.00008   -0.02233
 31 Pd    0.00723    0.00563   -0.01749
 32 Pd    0.00237   -0.00455    0.02415
 33 Pd    0.00391   -0.00190    0.01457
 34 Pd   -0.01015   -0.00151    0.01498
 35 Pd   -0.01021    0.00619    0.00447
 36 Au   -0.00143    0.00791   -0.01616
 37 Pd    0.01194    0.00591   -0.00182
 38 Pd    0.01228    0.02130    0.00435
 39 Pd   -0.00972    0.00320   -0.00635
 40 Au   -0.00406    0.01395    0.02137
 41 Pd   -0.00045    0.00787    0.01190
 42 Pd   -0.00485    0.00448   -0.00255
 43 Pd   -0.00405    0.01445    0.00174
 44 Pd   -0.00458   -0.00854   -0.00039
 45 Pd    0.00328   -0.00022   -0.01126
 46 Pd   -0.00121   -0.00301   -0.00376
 47 Pd    0.00813    0.00921   -0.00165
 48 Pd    0.00752   -0.00008    0.02511
 49 Pd    0.00789   -0.00349    0.01063
 50 Pd   -0.00519    0.01156   -0.00076
 51 Pd   -0.00507    0.00420    0.00970
 52 Pd   -0.00875   -0.00508   -0.00063
 53 Pd   -0.01649    0.00358   -0.01124
 54 Pd   -0.01440   -0.01237   -0.01419
 55 Pd   -0.00543    0.00041   -0.00622
 56 Pd   -0.00846   -0.00099   -0.00263
 57 Pd   -0.01153   -0.01006    0.00681
 58 Pd   -0.01678    0.00553   -0.00974
 59 Pd   -0.00017   -0.01019   -0.01042
 60 Pd    0.00869   -0.00241   -0.00356
 61 Au   -0.00407   -0.00404   -0.01567
 62 Au    0.00548   -0.00213    0.00538
 63 Au    0.00261   -0.00876   -0.00810

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.912    70.912   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    308.052   308.052   1.1% |
Hamiltonian:                                41.421     0.172   0.0% |
 Atomic:                                    11.140     9.049   0.0% |
  XC Correction:                             2.091     2.091   0.0% |
 Calculate atomic Hamiltonians:             22.852    22.852   0.1% |
 Communicate:                                0.017     0.017   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.102     0.102   0.0% |
 XC 3D grid:                                 7.137     7.137   0.0% |
LCAO initialization:                       240.302     0.388   0.0% |
 LCAO eigensolver:                          10.205     0.004   0.0% |
  Calculate projections:                     0.162     0.162   0.0% |
  DenseAtomicCorrection:                     0.115     0.115   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           2.121     2.121   0.0% |
  Potential matrix:                          7.693     7.693   0.0% |
  Sum over cells:                            0.086     0.086   0.0% |
 LCAO to grid:                             227.471   227.471   0.8% |
 Set positions (LCAO WFS):                   2.237     0.522   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.285     1.285   0.0% |
  ST tci:                                    0.343     0.343   0.0% |
  mktci:                                     0.084     0.084   0.0% |
PWDescriptor:                                0.844     0.844   0.0% |
Redistribute:                                0.117     0.117   0.0% |
SCF-cycle:                               26121.465   164.106   0.6% |
 Davidson:                               23390.290  4254.815  15.8% |-----|
  Apply H:                                2116.482  2078.588   7.7% |--|
   HMM T:                                   37.894    37.894   0.1% |
  Subspace diag:                          3760.317     0.056   0.0% |
   calc_h_matrix:                         2703.998   657.109   2.4% ||
    Apply H:                              2046.889  2006.210   7.5% |--|
     HMM T:                                 40.680    40.680   0.2% |
   diagonalize:                             73.921    73.921   0.3% |
   rotate_psi:                             982.341   982.341   3.7% ||
  calc. matrices:                         8479.302  4342.488  16.1% |-----|
   Apply H:                               4136.814  4062.237  15.1% |-----|
    HMM T:                                  74.577    74.577   0.3% |
  diagonalize:                            2995.445  2995.445  11.1% |---|
  rotate_psi:                             1783.930  1783.930   6.6% |--|
 Density:                                 1674.257     0.012   0.0% |
  Atomic density matrices:                   4.474     4.474   0.0% |
  Mix:                                     668.397   668.397   2.5% ||
  Multipole moments:                         0.278     0.278   0.0% |
  Pseudo density:                         1001.094  1001.084   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              805.758     4.174   0.0% |
  Atomic:                                   88.856    37.470   0.1% |
   XC Correction:                           51.386    51.386   0.2% |
  Calculate atomic Hamiltonians:           533.459   533.459   2.0% ||
  Communicate:                               2.009     2.009   0.0% |
  Poisson:                                   2.184     2.184   0.0% |
  XC 3D grid:                              175.076   175.076   0.7% |
 Orthonormalize:                            87.055     0.004   0.0% |
  calc_s_matrix:                            15.433    15.433   0.1% |
  inverse-cholesky:                          1.498     1.498   0.0% |
  projections:                              48.242    48.242   0.2% |
  rotate_psi_s:                             21.878    21.878   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     109.202   109.202   0.4% |
-------------------------------------------------------------------
Total:                                             26892.318 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:36:18 2023
