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

User:   lacmarco@node438.cluster
Date:   Mon Mar 27 18:31:24 2023
Arch:   x86_64
Pid:    39077
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: -13335619.218556

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: 256.01 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:40:21  -241.891580
iter:   2 18:43:50  -224.503051  -1.30  -1.20
iter:   3 18:47:19  -216.790254  -1.41  -1.27
iter:   4 18:50:49  -246.890864  -0.78  -1.32
iter:   5 18:54:19  -204.241552  -0.96  -1.34
iter:   6 18:57:50  -192.674308  -1.87  -1.74
iter:   7 19:01:20  -188.698971  -2.12  -1.81
iter:   8 19:04:50  -187.715852  -2.35  -1.87
iter:   9 19:08:22  -187.417175  -2.13  -1.96
iter:  10 19:11:54  -186.978315  -2.78  -2.07
iter:  11 19:15:26  -186.589939  -3.24  -2.13
iter:  12 19:19:01  -186.235594  -2.88  -2.21
iter:  13 19:22:38  -186.099779  -3.07  -2.38
iter:  14 19:26:15  -186.081025c -3.57  -2.54
iter:  15 19:29:54  -186.077311c -3.95  -2.63
iter:  16 19:33:28  -186.163798c -3.91  -2.70
iter:  17 19:36:47  -186.057288c -3.97  -2.60
iter:  18 19:40:24  -186.018023c -4.06  -2.82
iter:  19 19:44:02  -186.013477c -4.53  -3.04
iter:  20 19:47:36  -186.010993c -5.08  -3.13
iter:  21 19:51:12  -186.009481c -4.84  -3.19
iter:  22 19:54:47  -186.020957c -4.82  -3.29
iter:  23 19:58:23  -186.007682c -4.97  -3.13
iter:  24 20:01:59  -186.005268c -5.67  -3.41
iter:  25 20:05:35  -186.005202c -6.19  -3.48
iter:  26 20:09:13  -186.005289c -5.99  -3.50
iter:  27 20:12:51  -186.005440c -5.77  -3.55
iter:  28 20:16:29  -186.005672c -6.04  -3.60
iter:  29 20:19:55  -186.005765c -6.28  -3.58
iter:  30 20:23:20  -186.005199c -6.48  -3.68
iter:  31 20:26:45  -186.005335c -6.40  -3.76
iter:  32 20:30:11  -186.005397c -6.36  -3.87
iter:  33 20:33:38  -186.005303c -6.70  -3.97
iter:  34 20:37:02  -186.005208c -6.94  -4.05c
iter:  35 20:40:33  -186.005345c -6.96  -4.04c
iter:  36 20:44:07  -186.004973c -6.73  -4.07c
iter:  37 20:47:41  -186.004938c -6.88  -4.21c
iter:  38 20:51:16  -186.004906c -7.44c -4.34c

Converged after 38 iterations.

Dipole moment: (-34.232808, -1.074083, -0.002824) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -318.986546
Potential:      +40.387740
External:        +0.000000
XC:             +99.082217
Entropy (-ST):   -3.675386
Local:           -4.650624
--------------------------
Free energy:   -187.842599
Extrapolated:  -186.004906

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46558    1.46247
  0   481     -0.45722    1.42899
  0   482     -0.43500    1.33420
  0   483     -0.42422    1.28549

  1   480     -0.39442    1.14363
  1   481     -0.37636    1.05431
  1   482     -0.35877    0.96642
  1   483     -0.34721    0.90887


Fermi level: -0.36549

No gap

Forces in eV/Ang:
  0 Pd   -0.07146   -0.10414   -0.34229
  1 Pd    0.14580    0.10539   -0.11547
  2 Au    0.13581   -0.06321   -0.61176
  3 Pd    0.08970    0.15656    0.07821
  4 Pd   -0.03255   -0.01809    0.09350
  5 Pd    0.29425    0.14857    0.05824
  6 Pd    0.10568    0.16919    0.08837
  7 Au    0.20834    0.28776    0.22343
  8 Pd   -0.02580    0.34493   -0.06176
  9 Pd    0.00173   -0.02944   -0.10218
 10 Pd    0.12861    0.17810   -0.07940
 11 Pd   -0.00443   -0.00808   -0.04045
 12 Pd   -0.08032   -0.11280   -0.10707
 13 Pd   -0.03445   -0.00868   -0.12253
 14 Pd    0.06643   -0.14135   -0.08811
 15 Pd    0.09057    0.14554   -0.07194
 16 Pd    0.13818   -0.00235    0.09292
 17 Pd   -0.08097   -0.07705   -0.03400
 18 Pd   -0.12936   -0.03339    0.07963
 19 Pd   -0.05693   -0.08271   -0.09316
 20 Pd    0.19495   -0.30504    0.09263
 21 Pd   -0.03321   -0.07091    0.18036
 22 Au   -0.01165   -0.43390    0.00186
 23 Pd   -0.08932   -0.14972    0.04683
 24 Pd    0.11444   -0.15719   -0.04576
 25 Pd   -0.19367   -0.07795    0.06682
 26 Pd   -0.18187   -0.26484   -0.19722
 27 Au    0.15214    0.09300   -0.46734
 28 Pd    0.21385    0.29625    0.11099
 29 Au   -0.09530   -0.31284    0.65594
 30 Au   -0.21898    0.25524    0.62048
 31 Pd   -0.09135   -0.13468   -0.00376
 32 Pd    0.15018    0.00795    0.10448
 33 Pd   -0.23511   -0.11969    0.06181
 34 Pd   -0.17442   -0.13713   -0.06801
 35 Au   -0.00953   -0.20801   -0.66290
 36 Pd    0.15433    0.24390    0.41736
 37 Au   -0.35895    0.02400    0.20488
 38 Pd   -0.22737    0.07449    0.39489
 39 Pd   -0.17350   -0.01480    0.06316
 40 Pd   -0.07919    0.04700    0.10699
 41 Pd    0.00066   -0.00405   -0.07923
 42 Pd   -0.01807    0.12796    0.26716
 43 Pd    0.00075   -0.01485   -0.06362
 44 Pd   -0.00048   -0.26035   -0.07613
 45 Pd   -0.04466    0.11700   -0.09839
 46 Pd    0.00361   -0.22027   -0.08233
 47 Pd   -0.01871   -0.00789   -0.14720
 48 Au   -0.30885    0.17858   -0.45392
 49 Pd    0.06118    0.13158    0.05233
 50 Au    0.30994    0.15906   -0.44940
 51 Pd    0.08151    0.10271    0.10551
 52 Pd   -0.28302   -0.15942    0.06991
 53 Pd    0.11774    0.06345    0.17985
 54 Pd    0.10250   -0.01967   -0.05661
 55 Pd    0.00245    0.14299    0.36839
 56 Pd    0.07865   -0.30207   -0.36467
 57 Pd    0.16703    0.15718   -0.25861
 58 Pd   -0.01688   -0.14997   -0.33268
 59 Pd   -0.07309    0.08445    0.10155
 60 Pd   -0.06075    0.11901   -0.08170
 61 Au    0.19964    0.00329    0.42048
 62 Pd   -0.02039    0.24326   -0.06357
 63 Au    0.01153   -0.00149    0.47430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695126   -0.010414    9.965771    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.135616    2.467911    9.988453    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.553381   -0.006321    9.938824    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967535    2.473028   10.007821    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374075    3.274687   12.326183    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987990    0.833981   12.322657    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550369    3.293415   12.325670    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.141870    0.847900   12.339176    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.537220    1.672741   14.627489    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958738    4.092676   14.623447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390190    1.656058   14.625725    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795651    4.094812   14.629620    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.206826    4.903464   16.939791    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.792648    2.456504   16.938245    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383973    4.900610   16.941687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967622    2.471926   16.943304    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.553619    4.914509   10.009292    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.950468    7.364411    9.996600    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.364394    4.911405   10.007963    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790401    7.363845    9.990684    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234353    8.160736   12.326096    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792773    5.726777   12.334869    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.376164    8.147850   12.317019    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.949633    5.718896   12.321516    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388773    6.537273   14.629089    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776727    9.002569   14.640347    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196671    6.526508   14.613944    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648837    9.019664   14.586931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398715    0.029625   16.961597    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.624093    7.340832   17.016092    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.517903    0.025524   17.012545    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786959    7.358648   16.950122    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.392347    0.000795   10.010448    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.772583    2.445403   10.006181    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.847301   -0.013713    9.993199    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.282555    2.436571    9.933710    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.717705    3.300886   12.358569    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.247613    0.821524   12.337321    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192122    3.283945   12.356322    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778744    0.817644   12.323149    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206939    1.642948   14.644364    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633689    4.095215   14.625742    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.700465    1.651044   14.660381    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121111    4.094135   14.627303    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539753    4.888709   16.942884    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116571    2.469073   16.940658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702632    4.892717   16.942265    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.281637    2.456583   16.935778    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183974    4.932602    9.954608    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639741    7.385274   10.005233    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.733265    4.930650    9.955060    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.129188    7.382388   10.010551    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.511499    8.175298   12.323824    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.132810    5.740213   12.334818    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062637    8.189274   12.311172    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633868    5.748167   12.353672    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060252    6.522785   14.597198    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487854    9.026082   14.607804    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.538112    6.537995   14.600397    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951256    9.018809   14.643820    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.696197    0.011901   16.942327    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978529    7.372445   16.992546    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862704    0.024326   16.944141    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122190    7.371967   16.997928    ( 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 20:56:31  -197.159898  -1.39
iter:   2 21:00:04  -200.213836  -1.55  -1.81
iter:   3 21:03:38  -194.377650  -1.88  -1.78
iter:   4 21:07:12  -187.911931  -2.40  -1.89
iter:   5 21:10:45  -186.864049  -2.92  -2.22
iter:   6 21:14:18  -186.596090  -3.26  -2.41
iter:   7 21:17:51  -186.463153c -3.36  -2.53
iter:   8 21:21:24  -186.403137c -3.73  -2.66
iter:   9 21:24:57  -186.394981c -3.65  -2.79
iter:  10 21:28:30  -186.378079c -4.23  -2.88
iter:  11 21:32:04  -186.368880c -4.77  -2.98
iter:  12 21:35:41  -186.365358c -5.00  -3.07
iter:  13 21:39:16  -186.369227c -4.75  -3.12
iter:  14 21:42:53  -186.361615c -4.87  -3.14
iter:  15 21:46:26  -186.361782c -5.07  -3.28
iter:  16 21:49:58  -186.361930c -5.41  -3.30
iter:  17 21:53:33  -186.360765c -5.47  -3.36
iter:  18 21:57:11  -186.360118c -5.55  -3.44
iter:  19 22:00:49  -186.359849c -5.47  -3.48
iter:  20 22:04:27  -186.359177c -5.88  -3.60
iter:  21 22:08:06  -186.358750c -6.02  -3.67
iter:  22 22:11:44  -186.359909c -5.81  -3.73
iter:  23 22:15:21  -186.358768c -5.85  -3.69
iter:  24 22:18:56  -186.358509c -6.37  -3.95
iter:  25 22:22:30  -186.358627c -6.63  -3.99
iter:  26 22:26:07  -186.358615c -6.92  -4.06c
iter:  27 22:29:46  -186.358603c -6.97  -4.09c
iter:  28 22:33:25  -186.358883c -6.91  -4.16c
iter:  29 22:37:02  -186.358764c -7.11  -4.11c
iter:  30 22:40:38  -186.358704c -7.30  -4.26c
iter:  31 22:44:11  -186.358866c -7.34  -4.30c
iter:  32 22:47:47  -186.358844c -7.37  -4.33c
iter:  33 22:51:23  -186.358837c -7.60c -4.43c

Converged after 33 iterations.

Dipole moment: (-37.005505, -3.258839, 0.001014) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -333.228391
Potential:      +52.198868
External:        +0.000000
XC:            +101.144843
Entropy (-ST):   -3.683160
Local:           -4.632577
--------------------------
Free energy:   -188.200417
Extrapolated:  -186.358837

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46862    1.44947
  0   481     -0.45790    1.40567
  0   482     -0.43451    1.30360
  0   483     -0.42437    1.25689

  1   480     -0.39892    1.13469
  1   481     -0.38349    1.05831
  1   482     -0.36889    0.98537
  1   483     -0.35680    0.92506


Fermi level: -0.37182

No gap

Forces in eV/Ang:
  0 Pd    0.00060   -0.04879    0.02433
  1 Pd    0.04133    0.01392    0.02750
  2 Au    0.00736    0.01127   -0.18888
  3 Pd    0.00931    0.03284    0.07374
  4 Pd   -0.00079    0.04531    0.03736
  5 Pd    0.01339    0.07484   -0.14039
  6 Pd    0.06310    0.09495   -0.02350
  7 Au   -0.00520   -0.09903   -0.11692
  8 Pd    0.05946    0.03738    0.11366
  9 Pd    0.04193    0.02802   -0.01844
 10 Pd    0.03298    0.08601    0.02256
 11 Pd   -0.04477   -0.03394    0.04047
 12 Pd   -0.04202   -0.09951   -0.09363
 13 Pd   -0.00905    0.03447   -0.04877
 14 Pd    0.01951   -0.07945   -0.08157
 15 Pd    0.04683    0.03457   -0.06704
 16 Pd    0.06785    0.02085    0.06946
 17 Pd   -0.05863   -0.02682    0.00698
 18 Pd   -0.07086   -0.00009    0.10039
 19 Pd   -0.03462    0.01805   -0.02429
 20 Pd   -0.02596    0.02641   -0.10597
 21 Pd    0.00215   -0.14304   -0.06673
 22 Au   -0.03196    0.09091   -0.06563
 23 Pd   -0.00856   -0.08394   -0.00380
 24 Pd   -0.07918   -0.07325    0.09306
 25 Pd    0.03229    0.00632    0.07239
 26 Pd    0.01895   -0.00210    0.13028
 27 Au   -0.04016   -0.03662    0.28008
 28 Pd   -0.02205    0.04702   -0.07259
 29 Au   -0.03617    0.02710    0.11876
 30 Au    0.05826    0.01156    0.16552
 31 Pd    0.03041   -0.04391   -0.03648
 32 Pd    0.03721    0.00460    0.04796
 33 Pd   -0.03709   -0.02648    0.11511
 34 Pd   -0.04424   -0.06537    0.01713
 35 Au   -0.01400    0.03877   -0.15763
 36 Pd   -0.06617    0.10138   -0.06557
 37 Au    0.04018    0.01107   -0.08868
 38 Pd   -0.00076    0.06942   -0.07946
 39 Pd   -0.04609    0.02477    0.00088
 40 Pd   -0.03365    0.06326    0.07167
 41 Pd   -0.03899   -0.03274    0.03395
 42 Pd   -0.03862    0.02156    0.06592
 43 Pd    0.03958    0.01908    0.03107
 44 Pd    0.01208   -0.05036   -0.12098
 45 Pd   -0.00802    0.06990   -0.01830
 46 Pd   -0.00155   -0.07945   -0.09910
 47 Pd   -0.04350    0.03063   -0.04920
 48 Au    0.03086   -0.03712   -0.10239
 49 Pd    0.05000   -0.00226    0.05671
 50 Au   -0.01604    0.01909   -0.10314
 51 Pd    0.04640    0.02627    0.04759
 52 Pd   -0.00703   -0.03395   -0.00174
 53 Pd   -0.00307   -0.03351   -0.11216
 54 Pd    0.06184   -0.03650   -0.09515
 55 Pd    0.01462   -0.08946   -0.15955
 56 Pd    0.01641    0.02378    0.13182
 57 Pd    0.03533   -0.03144    0.04688
 58 Pd    0.05933    0.01351    0.12904
 59 Pd   -0.02199   -0.07403    0.06900
 60 Pd   -0.05046    0.05602   -0.01367
 61 Au   -0.01757   -0.04157    0.12819
 62 Pd   -0.01007    0.06976   -0.03405
 63 Au    0.01132    0.00081    0.07978

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694296   -0.016869    9.964065    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.141802    2.470698    9.989915    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.555855   -0.005920    9.911232    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969638    2.478452   10.016586    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373585    3.279247   12.331297    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.993080    0.843742   12.308556    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.558354    3.305558   12.324291    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.143923    0.841035   12.329617    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543179    1.680998   14.638723    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963189    4.095268   14.620223    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395280    1.667367   14.627116    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.790867    4.091126   14.633390    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201385    4.891544   16.928564    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.791262    2.460036   16.931563    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.386863    4.890452   16.931970    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.973700    2.477396   16.935324    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.562511    4.916682   10.017789    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.943265    7.360616    9.996913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.355294    4.910979   10.019561    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786033    7.364719    9.986954    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234047    8.159716   12.316060    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.792586    5.710783   12.330074    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.372643    8.152032   12.310109    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.947612    5.708160   12.321699    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381839    6.527573   14.638347    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777718    9.002263   14.648827    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196402    6.522978   14.625241    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.646495    9.016957   14.610677    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.399057    0.038292   16.955316    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.619081    7.339787   17.036829    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.521321    0.029933   17.037779    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789030    7.352328   16.946222    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398153    0.001380   10.016819    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765729    2.441110   10.019111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840449   -0.022330    9.994160    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280956    2.438068    9.908780    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712644    3.314641   12.356856    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.247373    0.822993   12.330513    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189201    3.292209   12.352862    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.771708    0.820075   12.324030    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202396    1.650217   14.653271    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629579    4.091707   14.628338    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696160    1.654919   14.670680    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.125302    4.095966   14.629790    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541023    4.880139   16.929155    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115165    2.477917   16.937496    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702513    4.881573   16.930769    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276809    2.459720   16.928742    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183375    4.930912    9.938124    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645786    7.386679   10.011877    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.735442    4.934653    9.938553    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135106    7.386445   10.016895    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.507221    8.169721   12.324514    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.133956    5.737466   12.325217    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.070449    8.185173   12.300414    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635443    5.740504   12.341422    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062968    6.521524   14.606566    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.493672    9.024724   14.609525    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544168    6.537549   14.609871    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948020    9.012045   14.652377    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.690108    0.019304   16.939863    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979167    7.368095   17.011338    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861386    0.034734   16.939751    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.123529    7.372033   17.012280    ( 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 22:56:39  -188.443558  -2.24
iter:   2 23:00:17  -190.450701  -2.19  -2.20
iter:   3 23:03:55  -188.624458  -2.49  -2.06
iter:   4 23:07:31  -186.566542  -3.16  -2.17
iter:   5 23:11:09  -186.442680  -3.89  -2.75
iter:   6 23:14:48  -186.423198c -4.26  -3.01
iter:   7 23:18:26  -186.418945c -4.70  -3.11
iter:   8 23:22:05  -186.412990c -4.56  -3.18
iter:   9 23:25:42  -186.417496c -4.87  -3.29
iter:  10 23:29:19  -186.410180c -5.13  -3.25
iter:  11 23:32:43  -186.409999c -5.56  -3.49
iter:  12 23:36:00  -186.409651c -5.93  -3.55
iter:  13 23:39:14  -186.409542c -5.59  -3.60
iter:  14 23:42:30  -186.409334c -5.81  -3.72
iter:  15 23:45:47  -186.410216c -6.15  -3.75
iter:  16 23:49:00  -186.409285c -6.28  -3.72
iter:  17 23:52:15  -186.409265c -6.27  -3.85
iter:  18 23:55:30  -186.409350c -6.17  -3.98
iter:  19 23:58:45  -186.409056c -6.33  -3.96
iter:  20 00:02:00  -186.409025c -6.80  -4.25c
iter:  21 00:05:17  -186.409394c -6.68  -4.31c
iter:  22 00:08:34  -186.409001c -7.09  -4.11c
iter:  23 00:11:49  -186.409022c -7.18  -4.42c
iter:  24 00:15:06  -186.409001c -7.28  -4.55c
iter:  25 00:18:22  -186.409011c -7.85c -4.61c

Converged after 25 iterations.

Dipole moment: (-37.705170, -4.251611, 0.002094) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -334.390689
Potential:      +53.094475
External:        +0.000000
XC:            +101.422666
Entropy (-ST):   -3.684608
Local:           -4.693159
--------------------------
Free energy:   -188.251314
Extrapolated:  -186.409011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47349    1.45578
  0   481     -0.45888    1.39601
  0   482     -0.43517    1.29164
  0   483     -0.42553    1.24697

  1   480     -0.40186    1.13301
  1   481     -0.38745    1.06169
  1   482     -0.37185    0.98377
  1   483     -0.35976    0.92345


Fermi level: -0.37510

No gap

Forces in eV/Ang:
  0 Pd   -0.01220   -0.00059    0.01437
  1 Pd    0.00397    0.01015    0.03816
  2 Au    0.00596    0.01435   -0.11598
  3 Pd   -0.00758    0.00255    0.00723
  4 Pd    0.02095    0.01259    0.04458
  5 Pd   -0.06847   -0.03683    0.01049
  6 Pd   -0.04282   -0.04188    0.02858
  7 Au    0.01836   -0.00224   -0.02311
  8 Pd    0.02360   -0.05416    0.00396
  9 Pd    0.00925    0.01621   -0.02212
 10 Pd   -0.02820   -0.03050   -0.03126
 11 Pd   -0.00057    0.00804   -0.03421
 12 Pd   -0.00429   -0.04294   -0.01715
 13 Pd   -0.00599    0.00934    0.04393
 14 Pd   -0.00579   -0.02239   -0.00020
 15 Pd    0.01702    0.00306   -0.00679
 16 Pd   -0.00142    0.01592   -0.01410
 17 Pd   -0.02429   -0.01232   -0.00138
 18 Pd    0.00245    0.00942    0.02955
 19 Pd   -0.01384   -0.00726   -0.01747
 20 Pd    0.00515    0.04201   -0.00656
 21 Pd    0.00539    0.00745   -0.02199
 22 Au   -0.01204   -0.00124    0.04244
 23 Pd    0.02763    0.06040    0.05272
 24 Pd   -0.03717    0.01554   -0.00401
 25 Pd    0.03896    0.02402    0.01887
 26 Pd    0.04035    0.02555    0.01433
 27 Au   -0.02288   -0.00316    0.06800
 28 Pd   -0.01764    0.00200   -0.03805
 29 Au    0.01083    0.00018    0.08383
 30 Au    0.01198    0.01034    0.10778
 31 Pd    0.00855   -0.00823    0.00212
 32 Pd   -0.00893    0.00143   -0.02148
 33 Pd    0.01137    0.00643    0.06819
 34 Pd    0.01337   -0.00232    0.01265
 35 Au   -0.00515    0.00904   -0.06631
 36 Pd   -0.02795   -0.02418   -0.09070
 37 Au    0.02159    0.05588   -0.03466
 38 Pd    0.04443   -0.01774   -0.09649
 39 Pd    0.03931    0.01642    0.05930
 40 Pd    0.00891    0.00546   -0.07213
 41 Pd   -0.02046    0.01185   -0.04206
 42 Pd    0.00414   -0.01680   -0.08806
 43 Pd    0.01426    0.01585   -0.06241
 44 Pd    0.01908    0.00652   -0.05186
 45 Pd    0.00727    0.00177    0.03355
 46 Pd   -0.02030    0.00591   -0.03701
 47 Pd   -0.03024    0.02172    0.03741
 48 Au    0.01622   -0.02735   -0.08037
 49 Pd    0.01777   -0.01204    0.00005
 50 Au   -0.00848   -0.01078   -0.08736
 51 Pd    0.02236   -0.02131   -0.03113
 52 Pd    0.06105   -0.00495    0.04833
 53 Pd   -0.02768   -0.01423   -0.02616
 54 Pd   -0.04637   -0.00627    0.08245
 55 Pd   -0.00086   -0.02156   -0.08400
 56 Pd   -0.00691    0.04960    0.07748
 57 Pd   -0.02667   -0.03566    0.03926
 58 Pd    0.01333    0.02501    0.09703
 59 Pd    0.01376   -0.04470   -0.00020
 60 Pd   -0.01140    0.01512    0.02224
 61 Au   -0.01732   -0.02028    0.09868
 62 Pd   -0.01244    0.00653    0.01125
 63 Au   -0.00973    0.00194    0.04189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692284   -0.019334    9.964141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144741    2.473191    9.994701    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557833   -0.004235    9.886113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969671    2.481010   10.020513    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375908    3.282181   12.338738    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.987225    0.842776   12.305596    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.555943    3.304791   12.327688    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.147546    0.839566   12.324501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547889    1.678083   14.642550    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965744    4.097989   14.616125    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393838    1.667774   14.623423    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789270    4.090929   14.630216    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.198864    4.882091   16.922536    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789968    2.462277   16.934465    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387285    4.883999   16.928578    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978029    2.479995   16.931721    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.565613    4.919328   10.019046    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937714    7.357635    9.996726    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.352284    4.911895   10.027146    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782750    7.363817    9.983302    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.235248    8.163550   12.312394    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793080    5.706412   12.326454    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.370004    8.151727   12.313178    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.950086    5.711725   12.328430    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.375444    6.525897   14.640620    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.782189    9.004869   14.654064    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.200686    6.524122   14.629910    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.643444    9.016027   14.624993    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397710    0.042281   16.949008    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.618514    7.338418   17.055961    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.523139    0.033468   17.061170    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790431    7.348858   16.945240    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399392    0.001768   10.016531    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764172    2.440144   10.031830    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839346   -0.025803    9.995796    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.279783    2.438953    9.890465    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708115    3.316825   12.346522    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.248748    0.830444   12.324775    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192998    3.292879   12.341185    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.773755    0.822822   12.331851    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201794    1.653347   14.647533    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625756    4.092049   14.623692    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695251    1.654502   14.663958    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.128389    4.098452   14.622648    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543780    4.877354   16.918153    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115468    2.481326   16.940310    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.699980    4.878037   16.922286    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271484    2.463367   16.930644    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184142    4.927604    9.921447    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.650099    7.386081   10.014159    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736133    4.935125    9.921021    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140015    7.385441   10.015409    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.512454    8.166807   12.330941    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131298    5.735055   12.319563    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.067534    8.183036   12.307014    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635843    5.735904   12.328423    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063239    6.526231   14.617862    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.492780    9.020422   14.614043    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547670    6.539990   14.623725    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.948450    9.004671   14.655399    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.686571    0.023914   16.941556    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.977905    7.364226   17.030893    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859363    0.039652   16.939539    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.122789    7.372288   17.023597    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:23:10  -186.744388  -2.76
iter:   2 00:26:27  -186.602005  -3.05  -2.59
iter:   3 00:29:40  -186.443475c -3.87  -2.79
iter:   4 00:33:00  -186.450162c -4.55  -3.20
iter:   5 00:36:14  -186.439485c -4.87  -3.13
iter:   6 00:39:29  -186.435494c -4.97  -3.29
iter:   7 00:42:46  -186.434660c -5.26  -3.47
iter:   8 00:45:57  -186.433953c -5.36  -3.58
iter:   9 00:49:10  -186.433802c -5.82  -3.71
iter:  10 00:52:23  -186.434163c -5.90  -3.77
iter:  11 00:55:37  -186.434377c -5.93  -3.78
iter:  12 00:58:51  -186.433663c -6.15  -3.67
iter:  13 01:02:10  -186.433481c -6.41  -3.95
iter:  14 01:05:23  -186.433441c -6.69  -4.01c
iter:  15 01:08:39  -186.433419c -6.67  -4.10c
iter:  16 01:11:56  -186.433360c -6.77  -4.19c
iter:  17 01:15:10  -186.433295c -6.80  -4.27c
iter:  18 01:18:27  -186.433383c -6.95  -4.18c
iter:  19 01:21:44  -186.433278c -7.51c -4.43c

Converged after 19 iterations.

Dipole moment: (-37.845075, -5.015509, 0.002659) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -337.220493
Potential:      +55.440233
External:        +0.000000
XC:            +101.884498
Entropy (-ST):   -3.678504
Local:           -4.698264
--------------------------
Free energy:   -188.272530
Extrapolated:  -186.433278

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47711    1.45869
  0   481     -0.46173    1.39587
  0   482     -0.43732    1.28829
  0   483     -0.42854    1.24756

  1   480     -0.40371    1.12795
  1   481     -0.38956    1.05786
  1   482     -0.37331    0.97668
  1   483     -0.36222    0.92137


Fermi level: -0.37798

No gap

Forces in eV/Ang:
  0 Pd   -0.00086    0.01240    0.00916
  1 Pd   -0.01684    0.00227    0.00641
  2 Au   -0.00682   -0.00283   -0.04617
  3 Pd   -0.00468   -0.00503   -0.00243
  4 Pd   -0.01181   -0.01670    0.00963
  5 Pd   -0.03192   -0.06970    0.02159
  6 Pd   -0.02890   -0.03339    0.02052
  7 Au    0.00160   -0.01841   -0.00733
  8 Pd   -0.02785   -0.05398    0.00516
  9 Pd   -0.01773   -0.01479   -0.01709
 10 Pd   -0.02211   -0.05288   -0.02241
 11 Pd    0.03373    0.02191   -0.04693
 12 Pd    0.00721    0.02051    0.00984
 13 Pd   -0.00157   -0.02170    0.03771
 14 Pd   -0.00625    0.02640    0.03082
 15 Pd   -0.01221   -0.01635    0.01766
 16 Pd   -0.02252   -0.00594   -0.01933
 17 Pd    0.01421    0.00669    0.00022
 18 Pd    0.03128    0.00372   -0.00471
 19 Pd    0.00828   -0.00517    0.00803
 20 Pd   -0.00421    0.02147    0.00900
 21 Pd    0.04860    0.07663   -0.00650
 22 Au    0.04566    0.01514    0.03133
 23 Pd   -0.01546    0.04286    0.03281
 24 Pd    0.03496    0.05692    0.01541
 25 Pd    0.01978    0.01830    0.01949
 26 Pd    0.02369    0.03037   -0.04113
 27 Au   -0.03077   -0.00874   -0.00013
 28 Pd   -0.00364   -0.01401    0.00898
 29 Au    0.00247   -0.01040    0.05466
 30 Au   -0.02020    0.00064    0.05468
 31 Pd   -0.00650    0.01068    0.00298
 32 Pd   -0.00922   -0.00554    0.00257
 33 Pd    0.01376    0.00419    0.01875
 34 Pd    0.01544    0.02290    0.01691
 35 Au    0.01090   -0.01639   -0.04522
 36 Pd   -0.00106   -0.03191   -0.07666
 37 Au    0.02851    0.00223   -0.01673
 38 Pd    0.04111    0.00256   -0.07221
 39 Pd    0.01614   -0.04555    0.03315
 40 Pd    0.02445   -0.02465   -0.04600
 41 Pd    0.01805    0.01937   -0.07490
 42 Pd    0.02099   -0.00750   -0.05742
 43 Pd   -0.02953   -0.01327   -0.06452
 44 Pd   -0.00610    0.01392    0.00306
 45 Pd   -0.00257   -0.02102    0.00050
 46 Pd   -0.00301    0.02447   -0.01258
 47 Pd    0.00489   -0.01030    0.01477
 48 Au   -0.00533    0.00676   -0.05054
 49 Pd   -0.00609   -0.00331   -0.01097
 50 Au    0.00211   -0.01571   -0.05812
 51 Pd   -0.01297   -0.01283   -0.00880
 52 Pd    0.00562    0.01915    0.04144
 53 Pd   -0.02786    0.01992    0.02141
 54 Pd   -0.02506    0.01334    0.08045
 55 Pd   -0.00755    0.02136   -0.02242
 56 Pd   -0.02019    0.01787    0.00686
 57 Pd   -0.01835   -0.01878    0.02344
 58 Pd   -0.03702    0.02336    0.04062
 59 Pd    0.02622    0.01119    0.01808
 60 Pd    0.00519   -0.00566    0.00216
 61 Au    0.00904    0.01415    0.05605
 62 Pd   -0.00193   -0.01943    0.00437
 63 Au   -0.01258    0.00307    0.03657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691184   -0.019902    9.965488    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144738    2.475127    9.998133    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.558082   -0.003795    9.862773    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.969381    2.482437   10.023759    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.375028    3.281980   12.344418    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980848    0.834001   12.304271    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552326    3.302096   12.331802    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.149588    0.834304   12.318808    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.547090    1.670311   14.647605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.965184    4.097541   14.611178    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390959    1.662437   14.618894    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792568    4.093295   14.622729    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197703    4.878538   16.918976    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788898    2.460784   16.939932    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.387129    4.883033   16.929619    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979339    2.479756   16.931078    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.565459    4.920056   10.018547    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.935920    7.356579    9.996785    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.353738    4.912774   10.032247    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.781655    7.362942    9.982196    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.234860    8.168457   12.309785    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800591    5.712460   12.322663    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.374958    8.155270   12.317582    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948419    5.717333   12.336201    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376290    6.531659   14.646089    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787468    9.008727   14.661107    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206170    6.528613   14.628500    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.636836    9.013601   14.636969    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396466    0.043576   16.946135    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.617577    7.336338   17.076422    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.521871    0.035830   17.084506    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790613    7.347668   16.944373    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399728    0.001226   10.018173    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.764226    2.439488   10.042952    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.839784   -0.025687    9.999319    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.280567    2.437409    9.870803    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704724    3.315897   12.329829    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.253910    0.834236   12.318061    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.200329    3.295390   12.324211    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.775582    0.817703   12.340279    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.204243    1.652596   14.640155    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625907    4.094299   14.611141    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.697046    1.653972   14.654614    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.126218    4.097942   14.610567    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.544319    4.876541   16.910866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.114927    2.481538   16.940932    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698428    4.877858   16.914231    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268875    2.464089   16.932178    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.183825    4.926662    9.903431    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652342    7.385528   10.014959    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736945    4.933733    9.901494    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141426    7.383929   10.014828    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.514788    8.167323   12.339978    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.126137    5.736339   12.318000    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.064247    8.183211   12.319462    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635239    5.735264   12.316371    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.060869    6.530905   14.626182    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490830    9.015315   14.620124    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544995    6.544576   14.638197    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.951897    9.001597   14.661279    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.684508    0.026606   16.942101    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978688    7.363713   17.051520    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857934    0.040978   16.939151    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.120884    7.372874   17.036737    ( 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 01:26:29  -186.624182  -2.74
iter:   2 01:29:45  -187.205389  -3.15  -2.68
iter:   3 01:33:03  -186.583293  -3.43  -2.39
iter:   4 01:36:17  -186.458617  -4.29  -2.75
iter:   5 01:39:32  -186.455749c -4.83  -3.23
iter:   6 01:42:44  -186.453366c -5.02  -3.32
iter:   7 01:46:00  -186.451970c -4.99  -3.42
iter:   8 01:49:13  -186.451976c -5.48  -3.59
iter:   9 01:52:31  -186.452395c -5.62  -3.67
iter:  10 01:55:46  -186.453328c -5.66  -3.59
iter:  11 01:59:12  -186.451008c -5.75  -3.58
iter:  12 02:02:42  -186.450809c -6.26  -3.94
iter:  13 02:06:12  -186.450689c -6.60  -4.00c
iter:  14 02:09:43  -186.450630c -6.86  -4.05c
iter:  15 02:13:13  -186.450491c -6.72  -4.11c
iter:  16 02:16:42  -186.450797c -6.72  -4.10c
iter:  17 02:20:10  -186.450437c -6.90  -4.06c
iter:  18 02:23:37  -186.450416c -7.16  -4.32c
iter:  19 02:27:05  -186.450436c -7.33  -4.40c
iter:  20 02:30:32  -186.450428c -7.33  -4.47c
iter:  21 02:34:00  -186.450414c -7.58c -4.56c

Converged after 21 iterations.

Dipole moment: (-38.124271, -5.805130, 0.002993) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -339.427328
Potential:      +57.193700
External:        +0.000000
XC:            +102.335928
Entropy (-ST):   -3.669889
Local:           -4.717770
--------------------------
Free energy:   -188.285359
Extrapolated:  -186.450414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.47966    1.46074
  0   481     -0.46504    1.40127
  0   482     -0.43960    1.28943
  0   483     -0.43203    1.25437

  1   480     -0.40563    1.12741
  1   481     -0.39066    1.05321
  1   482     -0.37389    0.96940
  1   483     -0.36407    0.92045


Fermi level: -0.38001

No gap

Forces in eV/Ang:
  0 Pd    0.01223    0.00643   -0.01624
  1 Pd   -0.00665   -0.01418   -0.02719
  2 Au   -0.00851   -0.00498    0.00853
  3 Pd   -0.00788   -0.01276    0.01442
  4 Pd   -0.00778   -0.01895   -0.01532
  5 Pd   -0.00212   -0.04155    0.01670
  6 Pd   -0.00374   -0.02770   -0.00802
  7 Au    0.01230    0.01183    0.00263
  8 Pd   -0.03152   -0.02387   -0.00618
  9 Pd   -0.01181   -0.01511    0.01990
 10 Pd   -0.00292   -0.02583    0.01395
 11 Pd    0.02465   -0.00105   -0.02393
 12 Pd    0.00963    0.03212   -0.00949
 13 Pd    0.00089   -0.01604   -0.02953
 14 Pd   -0.00862    0.02506    0.00341
 15 Pd   -0.01535   -0.01580    0.00383
 16 Pd   -0.01633   -0.00821    0.00764
 17 Pd    0.02679    0.01349    0.03828
 18 Pd    0.02133   -0.00100    0.00736
 19 Pd    0.01637    0.00746    0.00346
 20 Pd    0.01645    0.01170    0.00647
 21 Pd    0.01890    0.05045    0.00003
 22 Au    0.01102   -0.01070    0.01678
 23 Pd   -0.01477    0.02761    0.01155
 24 Pd    0.03450    0.02988    0.00927
 25 Pd   -0.00029    0.01439    0.01119
 26 Pd    0.01011    0.01175   -0.03357
 27 Au   -0.01068   -0.00055   -0.01031
 28 Pd   -0.00816   -0.02057    0.03788
 29 Au   -0.00840    0.00063    0.01768
 30 Au   -0.01606   -0.01343    0.02008
 31 Pd   -0.00144    0.01829    0.02477
 32 Pd   -0.01161   -0.01330    0.02674
 33 Pd    0.01032    0.00061   -0.00739
 34 Pd    0.00739    0.01725    0.02158
 35 Au    0.00448   -0.01581   -0.03065
 36 Pd    0.01939   -0.02809   -0.05818
 37 Au   -0.00069   -0.02127    0.00371
 38 Pd    0.00021   -0.00828   -0.02865
 39 Pd    0.00619   -0.03091   -0.00215
 40 Pd    0.01173   -0.00763   -0.01421
 41 Pd    0.02166    0.00006   -0.06011
 42 Pd    0.00890    0.01140   -0.02275
 43 Pd   -0.03353   -0.01860   -0.02552
 44 Pd   -0.01113    0.01207    0.01479
 45 Pd   -0.01072   -0.01841   -0.02977
 46 Pd    0.00267    0.01623   -0.01108
 47 Pd    0.01315   -0.01446   -0.04009
 48 Au   -0.00208    0.01345   -0.03195
 49 Pd   -0.00813    0.00799   -0.02354
 50 Au    0.00002   -0.00044   -0.03005
 51 Pd   -0.02517   -0.00124    0.02844
 52 Pd    0.00032    0.01423    0.01670
 53 Pd   -0.01448    0.03015    0.02243
 54 Pd   -0.00737    0.00610    0.02961
 55 Pd    0.01141    0.04388   -0.00054
 56 Pd   -0.02101   -0.00716   -0.02281
 57 Pd   -0.01181    0.00412    0.03439
 58 Pd   -0.02968    0.00060   -0.00158
 59 Pd    0.01679    0.03139    0.00830
 60 Pd    0.01072   -0.00731    0.01057
 61 Au    0.00369    0.02103    0.01553
 62 Pd    0.00128   -0.02642    0.00547
 63 Au   -0.00329    0.00513    0.03026

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692259   -0.019954    9.963979    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144603    2.474205    9.996566    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.557291   -0.003870    9.850165    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.968114    2.481674   10.028279    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.374169    3.280126   12.345816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977032    0.825296   12.304605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.550445    3.297492   12.332426    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152676    0.833145   12.315221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.543707    1.663648   14.650000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.964152    4.096019   14.611614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.389422    1.657504   14.618940    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796559    4.093585   14.616447    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197959    4.879395   16.914484    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788363    2.458719   16.937665    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385978    4.884508   16.929147    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978728    2.478060   16.930192    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.564071    4.919831   10.020236    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937705    7.357438   10.002532    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.356261    4.913140   10.037333    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.782786    7.363771    9.981423    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.237112    8.173063   12.308251    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.805871    5.719844   12.320019    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377283    8.155723   12.321685    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.946310    5.723537   12.341820    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.379516    6.537099   14.650382    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.790498    9.012780   14.666620    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210661    6.532229   14.625270    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632080    9.012213   14.644880    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394209    0.041924   16.948791    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.615734    7.335939   17.090100    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.520125    0.035246   17.100789    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791079    7.349015   16.947305    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398527   -0.000801   10.022834    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765357    2.439067   10.049021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840598   -0.024245   10.004177    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.281107    2.435249    9.855363    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704895    3.312450   12.312783    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.256319    0.834048   12.314392    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203701    3.295515   12.311077    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777372    0.812366   12.344337    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206431    1.652373   14.634839    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628000    4.094850   14.597562    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698449    1.655446   14.647010    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121569    4.095751   14.601656    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543563    4.877304   16.907450    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.113220    2.480058   16.937314    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697739    4.879017   16.907483    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268485    2.463241   16.926915    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184090    4.927175    9.888896    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.653136    7.386274   10.012596    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736972    4.933347    9.886567    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.139527    7.383139   10.018774    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.516982    8.168814   12.346676    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121647    5.740358   12.318574    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.061803    8.183429   12.328618    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.636945    5.739752   12.308075    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057127    6.532817   14.629257    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488368    9.012985   14.628730    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541018    6.546876   14.646874    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955464    9.002989   14.665431    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.684333    0.027723   16.944214    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.978881    7.365475   17.065303    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857155    0.038892   16.939611    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.119705    7.373884   17.048083    ( 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 02:39:06  -186.643557  -2.87
iter:   2 02:42:33  -186.577824  -3.25  -2.66
iter:   3 02:46:00  -186.577206c -3.86  -2.86
iter:   4 02:49:26  -186.469959c -4.32  -2.77
iter:   5 02:52:55  -186.461296c -4.99  -3.16
iter:   6 02:56:24  -186.459894c -5.11  -3.37
iter:   7 02:59:52  -186.458901c -5.13  -3.49
iter:   8 03:03:19  -186.458875c -5.58  -3.65
iter:   9 03:06:48  -186.458918c -5.87  -3.76
iter:  10 03:10:16  -186.459327c -5.84  -3.78
iter:  11 03:13:44  -186.458443c -5.93  -3.65
iter:  12 03:17:11  -186.458261c -6.39  -3.98
iter:  13 03:20:39  -186.458157c -6.79  -4.08c
iter:  14 03:24:07  -186.458150c -6.88  -4.13c
iter:  15 03:27:36  -186.458135c -6.75  -4.22c
iter:  16 03:31:06  -186.457978c -6.86  -4.23c
iter:  17 03:34:36  -186.458003c -7.12  -4.19c
iter:  18 03:38:06  -186.457954c -7.35  -4.47c
iter:  19 03:41:36  -186.457961c -7.57c -4.57c

Converged after 19 iterations.

Dipole moment: (-38.004624, -5.841680, 0.001861) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -341.167861
Potential:      +58.620650
External:        +0.000000
XC:            +102.632358
Entropy (-ST):   -3.664135
Local:           -4.711041
--------------------------
Free energy:   -188.290028
Extrapolated:  -186.457961

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.48141    1.46022
  0   481     -0.46809    1.40612
  0   482     -0.44247    1.29392
  0   483     -0.43558    1.26214

  1   480     -0.40801    1.12984
  1   481     -0.39245    1.05271
  1   482     -0.37520    0.96653
  1   483     -0.36611    0.92122


Fermi level: -0.38190

No gap

Forces in eV/Ang:
  0 Pd    0.01256   -0.00166   -0.01690
  1 Pd    0.00134   -0.01338   -0.05035
  2 Au   -0.00157   -0.00369    0.03401
  3 Pd    0.00138   -0.01345    0.00741
  4 Pd   -0.00801   -0.00838   -0.00423
  5 Pd    0.03053    0.00285    0.02216
  6 Pd    0.02318    0.01157   -0.00658
  7 Au   -0.00759    0.00066    0.00428
  8 Pd   -0.01056    0.01193   -0.00601
  9 Pd   -0.00713   -0.00863    0.01424
 10 Pd    0.00154    0.00230    0.01533
 11 Pd    0.00316   -0.00287   -0.00976
 12 Pd    0.00981    0.02190   -0.02418
 13 Pd    0.00642    0.00188   -0.04687
 14 Pd   -0.00072    0.01366   -0.01052
 15 Pd   -0.01875   -0.00875    0.00395
 16 Pd   -0.00243   -0.00140    0.02355
 17 Pd    0.01500    0.00738    0.03493
 18 Pd    0.00215   -0.00447    0.00808
 19 Pd    0.01477    0.00940    0.00634
 20 Pd    0.00664    0.00294    0.00438
 21 Pd    0.00214   -0.00290    0.00521
 22 Au    0.01627    0.00706    0.00754
 23 Pd   -0.01257   -0.02757    0.01086
 24 Pd    0.01653   -0.00563    0.01189
 25 Pd   -0.01673    0.00294    0.00055
 26 Pd   -0.01175   -0.00849   -0.00722
 27 Au    0.00764    0.00676   -0.00229
 28 Pd   -0.01023   -0.01420    0.05296
 29 Au   -0.00403   -0.00352   -0.01202
 30 Au   -0.01037   -0.00613   -0.00666
 31 Pd   -0.00286    0.01072    0.02075
 32 Pd   -0.00563   -0.00564    0.02311
 33 Pd   -0.00265   -0.00479   -0.03773
 34 Pd   -0.00352    0.00065    0.00447
 35 Au   -0.00128   -0.00908   -0.01101
 36 Pd    0.01494    0.00120   -0.03142
 37 Au   -0.00019   -0.01636    0.00845
 38 Pd   -0.01677    0.00324    0.00555
 39 Pd   -0.01116   -0.00731   -0.00723
 40 Pd   -0.00186   -0.00256    0.00342
 41 Pd    0.00986   -0.00605   -0.03301
 42 Pd   -0.00341    0.00821   -0.00029
 43 Pd   -0.00932   -0.00934    0.00168
 44 Pd   -0.01832    0.00228    0.02287
 45 Pd   -0.00903   -0.00545   -0.03226
 46 Pd    0.00071    0.00484   -0.00450
 47 Pd    0.00944   -0.00316   -0.05429
 48 Au    0.00046    0.01177   -0.00057
 49 Pd   -0.00875    0.01105   -0.02188
 50 Au    0.00144    0.00486    0.00181
 51 Pd   -0.01062    0.00806    0.03749
 52 Pd   -0.01861    0.01051    0.01208
 53 Pd    0.00668   -0.00072    0.01377
 54 Pd    0.01397    0.01115   -0.00259
 55 Pd    0.01017    0.01381   -0.00086
 56 Pd   -0.00587   -0.01542   -0.01437
 57 Pd    0.00186    0.01330    0.02093
 58 Pd   -0.00925   -0.01207   -0.02105
 59 Pd   -0.00144    0.02713    0.00840
 60 Pd    0.01018   -0.00245    0.00767
 61 Au    0.00274    0.01203   -0.02355
 62 Pd    0.00664   -0.01056    0.00905
 63 Au   -0.00551   -0.00876    0.01417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693879   -0.019914    9.962075    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.144494    2.472439    9.990773    ( 0.0000,  0.0000,  0.0000)
   2 Au     6.556856   -0.004191    9.851798    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967868    2.479768   10.029772    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.373241    3.278754   12.345747    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.978992    0.823242   12.307679    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552132    3.297176   12.332020    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.152373    0.832998   12.314998    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541816    1.662878   14.649532    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963050    4.094770   14.613288    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388868    1.656126   14.620455    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797871    4.093506   14.613716    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199304    4.882184   16.911090    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.789008    2.458478   16.932452    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385512    4.886589   16.928201    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976347    2.476505   16.930707    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563171    4.919673   10.022862    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939857    7.358514   10.007652    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.357370    4.912797   10.039090    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.784763    7.364968    9.982038    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.238252    8.174795   12.308654    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.807271    5.721573   12.319986    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.379690    8.156736   12.323878    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944727    5.722420   12.344548    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381962    6.538038   14.652344    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.789532    9.014143   14.667647    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.210593    6.532402   14.623645    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.631822    9.012716   14.646204    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.392354    0.039587   16.955253    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.615180    7.335622   17.091150    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.518664    0.034260   17.103021    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.790879    7.350702   16.950382    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.397341   -0.001858   10.026017    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.765672    2.438663   10.045983    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.840740   -0.023573   10.005749    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.281092    2.433888    9.851582    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.706508    3.311213   12.304970    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.257139    0.832479   12.314469    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202991    3.295531   12.308292    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777011    0.810483   12.344705    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206902    1.651815   14.633332    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629531    4.094472   14.590706    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698515    1.656375   14.644391    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119543    4.094304   14.599554    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541402    4.878139   16.909467    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.111960    2.478830   16.933281    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697540    4.880286   16.905737    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269429    2.462771   16.920210    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.184466    4.928403    9.886052    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.652205    7.387496   10.009404    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.736877    4.933544    9.883858    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137879    7.383582   10.023387    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.515959    8.170534   12.349709    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121222    5.741022   12.320288    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062310    8.184851   12.331112    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.638380    5.742222   12.305902    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.055539    6.531973   14.628680    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.487653    9.013744   14.633186    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539069    6.546229   14.646781    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956247    9.006219   14.666942    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685592    0.027496   16.945769    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.979011    7.367192   17.065323    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.857723    0.036892   16.940976    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.118713    7.373088   17.051632    ( 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 03:46:41  -186.502024  -3.52
iter:   2 03:50:09  -186.497815  -3.83  -2.99
iter:   3 03:53:38  -186.482484c -4.46  -3.15
iter:   4 03:57:06  -186.463810c -4.99  -3.12
iter:   5 04:00:34  -186.462273c -5.57  -3.57
iter:   6 04:04:02  -186.462087c -5.80  -3.71
iter:   7 04:07:32  -186.461976c -5.90  -3.83
iter:   8 04:11:04  -186.461853c -6.09  -3.99
iter:   9 04:14:35  -186.461834c -6.56  -4.14c
iter:  10 04:18:00  -186.462279c -6.62  -4.16c
iter:  11 04:21:18  -186.461853c -6.72  -4.03c
iter:  12 04:24:43  -186.461791c -7.02  -4.29c
iter:  13 04:28:08  -186.461864c -7.06  -4.36c
iter:  14 04:31:43  -186.461845c -7.52c -4.44c

Converged after 14 iterations.

Dipole moment: (-37.822619, -5.494887, 0.001317) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -341.451851
Potential:      +58.872734
External:        +0.000000
XC:            +102.654521
Entropy (-ST):   -3.663131
Local:           -4.705684
--------------------------
Free energy:   -188.293411
Extrapolated:  -186.461845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.48173    1.45986
  0   481     -0.46895    1.40802
  0   482     -0.44367    1.29755
  0   483     -0.43672    1.26554

  1   480     -0.40872    1.13131
  1   481     -0.39329    1.05487
  1   482     -0.37583    0.96766
  1   483     -0.36675    0.92237


Fermi level: -0.38230

No gap

Forces in eV/Ang:
  0 Pd   -0.00218   -0.01022   -0.00738
  1 Pd    0.01038   -0.00142   -0.02970
  2 Au    0.00495    0.00385    0.02889
  3 Pd    0.00138   -0.00318    0.00107
  4 Pd    0.00903    0.00274   -0.00650
  5 Pd    0.01099    0.03087    0.01438
  6 Pd    0.00717    0.00389   -0.01389
  7 Au    0.00308    0.01818   -0.00559
  8 Pd    0.01011    0.01806   -0.00869
  9 Pd    0.00258    0.00410    0.02213
 10 Pd    0.00329    0.01488    0.02559
 11 Pd   -0.01609   -0.00364    0.00725
 12 Pd    0.00306   -0.00486   -0.01262
 13 Pd    0.00234    0.01526   -0.02905
 14 Pd    0.00195   -0.00849   -0.00888
 15 Pd   -0.00158    0.00398    0.00248
 16 Pd    0.00834    0.00952    0.01440
 17 Pd   -0.00101   -0.00516    0.02298
 18 Pd   -0.01040    0.00339    0.00645
 19 Pd   -0.00496   -0.00200    0.00415
 20 Pd    0.00764   -0.01081    0.01379
 21 Pd   -0.01383   -0.02581   -0.00119
 22 Au   -0.00805   -0.01191    0.00018
 23 Pd    0.01301   -0.01286    0.00263
 24 Pd   -0.01230   -0.01905   -0.00274
 25 Pd   -0.00280   -0.01082   -0.00423
 26 Pd   -0.01272   -0.00310    0.00504
 27 Au    0.00621    0.00079    0.01376
 28 Pd   -0.00435    0.00184    0.03006
 29 Au   -0.00445   -0.00194   -0.01633
 30 Au    0.00150   -0.00084   -0.01136
 31 Pd    0.00169   -0.00390    0.01254
 32 Pd    0.00082    0.00019    0.00418
 33 Pd   -0.00256    0.00181   -0.02702
 34 Pd   -0.00063   -0.01284   -0.00350
 35 Au   -0.00869    0.00137    0.00589
 36 Pd    0.00392    0.00825   -0.00577
 37 Au   -0.00753    0.00352   -0.01078
 38 Pd   -0.01362   -0.00168    0.00452
 39 Pd    0.00044    0.02496   -0.01171
 40 Pd   -0.01549    0.00079    0.00546
 41 Pd   -0.00249   -0.00194   -0.00691
 42 Pd   -0.00422    0.00338    0.00326
 43 Pd    0.01116    0.00401    0.01513
 44 Pd   -0.00302    0.00014    0.01368
 45 Pd   -0.00317    0.00478   -0.01130
 46 Pd   -0.00858   -0.00745    0.00457
 47 Pd   -0.00660    0.01270   -0.02548
 48 Au    0.00012   -0.00080    0.01118
 49 Pd    0.00196    0.00318   -0.01065
 50 Au    0.00360    0.00723    0.00634
 51 Pd    0.01137    0.00176    0.01795
 52 Pd    0.00190   -0.00510    0.00675
 53 Pd    0.01078   -0.01383    0.00118
 54 Pd    0.00792   -0.00604   -0.01126
 55 Pd    0.00085   -0.00546    0.00075
 56 Pd    0.00621   -0.00243   -0.00509
 57 Pd    0.00546    0.00432    0.01668
 58 Pd    0.01046   -0.00604   -0.01109
 59 Pd   -0.01622   -0.00606   -0.00182
 60 Pd    0.00254    0.00542    0.00967
 61 Au   -0.00741   -0.00609   -0.02924
 62 Pd   -0.00175    0.00618    0.01113
 63 Au    0.00182   -0.00917    0.00127

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    70.236    70.236   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    400.882   400.882   1.1% |
Hamiltonian:                                42.237     0.176   0.0% |
 Atomic:                                     6.006     3.222   0.0% |
  XC Correction:                             2.784     2.784   0.0% |
 Calculate atomic Hamiltonians:             27.084    27.084   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.127     0.127   0.0% |
 XC 3D grid:                                 8.796     8.796   0.0% |
LCAO initialization:                       299.364     0.475   0.0% |
 LCAO eigensolver:                          14.187     0.004   0.0% |
  Calculate projections:                     0.349     0.349   0.0% |
  DenseAtomicCorrection:                     0.210     0.210   0.0% |
  Distribute overlap matrix:                 0.142     0.142   0.0% |
  Orbital Layouts:                           2.855     2.855   0.0% |
  Potential matrix:                         10.502    10.502   0.0% |
  Sum over cells:                            0.124     0.124   0.0% |
 LCAO to grid:                             280.718   280.718   0.8% |
 Set positions (LCAO WFS):                   3.984     0.798   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     2.429     2.429   0.0% |
  ST tci:                                    0.616     0.616   0.0% |
  mktci:                                     0.137     0.137   0.0% |
PWDescriptor:                                0.834     0.834   0.0% |
Redistribute:                                0.101     0.101   0.0% |
SCF-cycle:                               35121.370   835.129   2.3% ||
 Davidson:                               31295.468  7108.648  19.7% |-------|
  Apply H:                                2116.195  2082.082   5.8% |-|
   HMM T:                                   34.113    34.113   0.1% |
  Subspace diag:                          4898.367     0.058   0.0% |
   calc_h_matrix:                         3109.453  1032.336   2.9% ||
    Apply H:                              2077.117  2041.392   5.7% |-|
     HMM T:                                 35.726    35.726   0.1% |
   diagonalize:                             98.324    98.324   0.3% |
   rotate_psi:                            1690.532  1690.532   4.7% |-|
  calc. matrices:                        10867.639  6711.558  18.6% |------|
   Apply H:                               4156.081  4085.340  11.3% |----|
    HMM T:                                  70.740    70.740   0.2% |
  diagonalize:                            2992.227  2992.227   8.3% |--|
  rotate_psi:                             3312.392  3312.392   9.2% |---|
 Density:                                 1860.780     0.012   0.0% |
  Atomic density matrices:                   4.262     4.262   0.0% |
  Mix:                                     730.800   730.800   2.0% ||
  Multipole moments:                         0.276     0.276   0.0% |
  Pseudo density:                         1125.430  1125.419   3.1% ||
   Symmetrize density:                       0.011     0.011   0.0% |
 Hamiltonian:                             1000.527     4.210   0.0% |
  Atomic:                                  146.807    79.782   0.2% |
   XC Correction:                           67.025    67.025   0.2% |
  Calculate atomic Hamiltonians:           636.492   636.492   1.8% ||
  Communicate:                               1.273     1.273   0.0% |
  Poisson:                                   2.632     2.632   0.0% |
  XC 3D grid:                              209.113   209.113   0.6% |
 Orthonormalize:                           129.466     0.004   0.0% |
  calc_s_matrix:                            21.649    21.649   0.1% |
  inverse-cholesky:                          1.728     1.728   0.0% |
  projections:                              70.473    70.473   0.2% |
  rotate_psi_s:                             35.613    35.613   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     140.123   140.123   0.4% |
-------------------------------------------------------------------
Total:                                             36075.149 100.0%

Memory usage: 2.09 GiB
Date: Tue Mar 28 04:32:39 2023
