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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 13:35:47 2023
Arch:   x86_64
Pid:    94741
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -14094373.452967

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 251.93 MiB
  Calculator: 1152.42 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Au    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 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 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 Au    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:43:54  -238.067137
iter:   2 13:46:49  -221.149499  -1.33  -1.20
iter:   3 13:49:46  -206.192843  -1.25  -1.27
iter:   4 13:52:38  -195.706850  -0.70  -1.37
iter:   5 13:55:26  -199.236196  -1.63  -1.70
iter:   6 13:58:17  -187.369072  -2.04  -1.69
iter:   7 14:01:09  -185.925011  -2.30  -1.84
iter:   8 14:03:57  -185.734383  -2.51  -1.94
iter:   9 14:06:47  -185.193063  -2.50  -2.01
iter:  10 14:09:38  -184.872446  -2.94  -2.12
iter:  11 14:12:28  -184.928350c -3.12  -2.19
iter:  12 14:15:19  -184.691602c -3.07  -2.23
iter:  13 14:18:11  -184.296544  -3.01  -2.27
iter:  14 14:21:02  -184.236668c -3.37  -2.40
iter:  15 14:23:52  -184.159523c -3.74  -2.51
iter:  16 14:26:41  -184.097285c -3.79  -2.53
iter:  17 14:29:30  -184.100461c -3.62  -2.66
iter:  18 14:32:17  -184.058496c -4.11  -2.75
iter:  19 14:35:04  -184.022857c -4.29  -2.83
iter:  20 14:37:52  -184.018592c -4.37  -3.00
iter:  21 14:40:41  -184.019252c -4.81  -3.07
iter:  22 14:43:29  -184.010574c -4.75  -3.08
iter:  23 14:46:18  -184.009609c -4.91  -3.17
iter:  24 14:49:06  -184.018460c -4.95  -3.22
iter:  25 14:51:54  -184.006996c -5.14  -3.14
iter:  26 14:54:42  -184.006966c -5.47  -3.31
iter:  27 14:57:29  -184.008374c -5.36  -3.40
iter:  28 15:00:29  -184.006337c -5.71  -3.41
iter:  29 15:04:22  -184.006140c -6.10  -3.54
iter:  30 15:07:20  -184.006725c -5.81  -3.65
iter:  31 15:10:10  -184.006277c -6.03  -3.65
iter:  32 15:13:00  -184.005943c -6.09  -3.73
iter:  33 15:15:50  -184.005838c -6.19  -3.96
iter:  34 15:18:41  -184.005948c -6.49  -4.00
iter:  35 15:21:32  -184.005602c -6.61  -4.01c
iter:  36 15:24:21  -184.005508c -6.87  -4.23c
iter:  37 15:27:08  -184.005494c -7.09  -4.31c
iter:  38 15:29:55  -184.005391c -7.54c -4.27c

Converged after 38 iterations.

Dipole moment: (-26.594092, 4.219734, -0.012542) |e|*Ang

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

Kinetic:       -299.336806
Potential:      +33.478605
External:        +0.000000
XC:             +87.831152
Entropy (-ST):   -3.439385
Local:           -4.258650
--------------------------
Free energy:   -185.725084
Extrapolated:  -184.005391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43903    1.45412
  0   476     -0.41669    1.36114
  0   477     -0.39935    1.28351
  0   478     -0.37774    1.18137

  1   475     -0.37707    1.17816
  1   476     -0.35856    1.08729
  1   477     -0.34691    1.02925
  1   478     -0.32004    0.89532


Fermi level: -0.34105

No gap

Forces in eV/Ang:
  0 Pd    0.04732   -0.01126   -0.04836
  1 Pd    0.13056    0.01755    0.08369
  2 Pd   -0.00170    0.11845   -0.06020
  3 Pd   -0.21678   -0.06319   -0.07774
  4 Au   -0.03395    0.01217    0.01666
  5 Pd   -0.17587    0.20219   -0.25763
  6 Pd   -0.29394   -0.13431    0.04320
  7 Pd    0.02615    0.40780   -0.10593
  8 Pd   -0.18352    0.34503   -0.06142
  9 Pd   -0.29490    0.04317    0.10518
 10 Au    0.12914    0.06166    0.19042
 11 Pd    0.28797    0.11348   -0.02564
 12 Pd    0.08276   -0.11582   -0.04735
 13 Pd    0.15944   -0.08640    0.03483
 14 Au   -0.00207    0.03245    0.42041
 15 Pd   -0.16340   -0.07887    0.06714
 16 Pd   -0.11061   -0.03309   -0.04296
 17 Pd   -0.09029    0.05932   -0.16164
 18 Pd    0.02883    0.16139   -0.19469
 19 Pd    0.02063   -0.10300   -0.16953
 20 Au   -0.00663   -0.14102   -0.42725
 21 Pd    0.26852   -0.13427    0.03397
 22 Au   -0.12794    0.06189   -0.41207
 23 Au   -0.24286   -0.00594   -0.01591
 24 Pd    0.06154   -0.25917    0.11861
 25 Au    0.13661    0.07141    0.17498
 26 Pd   -0.07700   -0.48846   -0.05605
 27 Au    0.13965    0.11865    0.19893
 28 Pd    0.15808    0.07328    0.17722
 29 Au    0.00816   -0.14508    0.62334
 30 Pd    0.04238    0.20381    0.23223
 31 Pd    0.02232   -0.10586    0.15073
 32 Pd   -0.04755   -0.02267   -0.06174
 33 Au   -0.07742   -0.07224   -0.62996
 34 Pd    0.00466   -0.23286    0.01200
 35 Au    0.19926    0.00883   -0.43474
 36 Pd    0.12491    0.05746    0.20966
 37 Pd   -0.08325    0.12381    0.07362
 38 Pd    0.20843    0.14714    0.35240
 39 Pd    0.22202   -0.16325    0.05933
 40 Pd    0.07126    0.15128   -0.08327
 41 Pd    0.00061   -0.01506   -0.08563
 42 Pd    0.00503    0.46149   -0.21337
 43 Pd   -0.01714   -0.01701   -0.04271
 44 Pd   -0.16054    0.00013   -0.09687
 45 Pd    0.07777    0.13590   -0.07150
 46 Pd    0.05980   -0.14376   -0.09812
 47 Pd   -0.07993    0.15338   -0.08726
 48 Pd    0.01155    0.23951    0.01960
 49 Pd    0.00529   -0.11891   -0.15294
 50 Pd    0.07490    0.10179    0.07039
 51 Pd    0.05489   -0.04185   -0.04100
 52 Pd   -0.15956    0.07666   -0.11319
 53 Pd   -0.07593   -0.15260    0.05767
 54 Au    0.35284   -0.08417   -0.22442
 55 Pd   -0.00162   -0.30474    0.07454
 56 Pd    0.22900   -0.34083   -0.05688
 57 Pd    0.19139   -0.08858    0.10117
 58 Pd   -0.18678   -0.13179    0.10317
 59 Au   -0.52682    0.00315    0.00488
 60 Au    0.00414    0.14280    0.79731
 61 Pd   -0.15244   -0.10359    0.07894
 62 Pd   -0.19217    0.03435    0.06862
 63 Pd    0.12318   -0.00239   -0.05456

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.707004   -0.001126    9.995164    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.134093    2.459127   10.008369    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539631    0.011845    9.993980    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.936887    2.451053    9.992226    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.373935    3.277713   12.318498    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940978    0.839343   12.291069    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510407    3.263065   12.321153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123651    0.859905   12.306240    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.521449    1.672751   14.627523    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.929075    4.099937   14.644183    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390243    1.644414   14.652707    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.824890    4.106968   14.631101    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223134    4.903163   16.945763    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.812038    2.448732   16.953981    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377122    4.917989   16.992539    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.942225    2.449486   16.957212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.528740    4.911435    9.995704    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.949536    7.378048    9.983836    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.380213    4.930883    9.980531    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.798157    7.361817    9.983047    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.214195    8.177138   12.274108    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.822945    5.720441   12.320229    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.364535    8.197430   12.275626    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.934279    5.733274   12.315242    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383484    6.527075   14.645526    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.809755    9.017505   14.651163    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.207158    6.504146   14.628060    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647587    9.022229   14.653558    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.393138    0.007328   16.968220    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634438    7.357609   17.012832    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544039    0.020381   16.973721    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.798326    7.361530   16.965571    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372575   -0.002267    9.993826    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.788352    2.450149    9.937004    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865209   -0.023286   10.001200    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.303434    2.458255    9.956526    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.714763    3.282242   12.337799    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.275182    0.831505   12.324194    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.235702    3.291210   12.352073    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.818296    0.802799   12.322765    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.221984    1.653376   14.625338    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633683    4.094114   14.625102    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702774    1.684397   14.612328    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119322    4.093919   14.629394    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523747    4.914757   16.940811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128814    2.470962   16.943348    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708252    4.900368   16.940686    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275515    2.472710   16.941772    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216014    4.938695   10.001960    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.634151    7.360225    9.984706    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709761    4.924923   10.007039    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.126525    7.367931    9.995900    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.523844    8.198906   12.305514    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113443    5.718608   12.322600    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.087671    8.182823   12.294391    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633461    5.703394   12.324287    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.075287    6.518909   14.627977    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.490291    9.001507   14.643782    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.521123    6.539813   14.643982    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.905883    9.010679   14.634153    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702686    0.014280   17.030229    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943321    7.361757   16.958392    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.845526    0.003435   16.957359    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133354    7.371877   16.945042    ( 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 15:34:07  -193.741192  -1.44
iter:   2 15:36:56  -188.316461  -1.65  -1.87
iter:   3 15:39:44  -185.504721  -2.45  -2.09
iter:   4 15:42:43  -186.459317  -2.77  -2.27
iter:   5 15:45:42  -184.665958  -3.09  -2.12
iter:   6 15:48:36  -184.453407  -3.06  -2.50
iter:   7 15:51:26  -184.387613c -3.69  -2.68
iter:   8 15:54:18  -184.365847c -3.71  -2.80
iter:   9 15:57:11  -184.356969c -4.16  -2.91
iter:  10 16:00:05  -184.361552c -4.59  -3.00
iter:  11 16:02:57  -184.359948c -4.83  -3.00
iter:  12 16:05:49  -184.348007c -4.86  -3.03
iter:  13 16:08:41  -184.346423c -4.65  -3.20
iter:  14 16:11:34  -184.345280c -5.18  -3.29
iter:  15 16:14:25  -184.345155c -5.33  -3.37
iter:  16 16:17:15  -184.347027c -5.54  -3.42
iter:  17 16:20:06  -184.346734c -5.44  -3.36
iter:  18 16:22:57  -184.344245c -5.57  -3.39
iter:  19 16:25:51  -184.343471c -5.66  -3.60
iter:  20 16:28:41  -184.343423c -5.69  -3.71
iter:  21 16:31:35  -184.343121c -5.96  -3.80
iter:  22 16:34:28  -184.343344c -6.03  -3.92
iter:  23 16:37:21  -184.343105c -6.23  -3.82
iter:  24 16:40:12  -184.343008c -6.72  -3.94
iter:  25 16:43:02  -184.342993c -6.92  -4.09c
iter:  26 16:45:52  -184.343081c -6.89  -4.13c
iter:  27 16:48:39  -184.343126c -6.99  -4.21c
iter:  28 16:51:32  -184.343134c -7.09  -4.28c
iter:  29 16:54:24  -184.343198c -7.09  -4.27c
iter:  30 16:57:18  -184.343194c -7.28  -4.25c
iter:  31 17:00:13  -184.343154c -7.62c -4.48c

Converged after 31 iterations.

Dipole moment: (-28.227320, 3.774341, -0.015482) |e|*Ang

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

Kinetic:       -314.472359
Potential:      +46.041529
External:        +0.000000
XC:             +90.089505
Entropy (-ST):   -3.442182
Local:           -4.280738
--------------------------
Free energy:   -186.064245
Extrapolated:  -184.343154

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44495    1.45355
  0   476     -0.42370    1.36521
  0   477     -0.40571    1.28487
  0   478     -0.37854    1.15582

  1   475     -0.38099    1.16774
  1   476     -0.36517    1.09003
  1   477     -0.35269    1.02783
  1   478     -0.32103    0.87031


Fermi level: -0.34712

No gap

Forces in eV/Ang:
  0 Pd    0.03403    0.03983   -0.07502
  1 Pd    0.02136    0.04717   -0.01170
  2 Pd   -0.02795    0.02958   -0.11281
  3 Pd   -0.06122    0.05217   -0.06524
  4 Au    0.04386   -0.01511   -0.08210
  5 Pd    0.01064   -0.01931    0.00977
  6 Pd   -0.03062    0.06903   -0.00995
  7 Pd   -0.06307   -0.02195    0.01173
  8 Pd   -0.01115    0.05717   -0.01439
  9 Pd   -0.02281    0.01671    0.07803
 10 Au    0.02185    0.07795    0.00717
 11 Pd   -0.05196   -0.04235    0.10013
 12 Pd    0.04501   -0.06846    0.01645
 13 Pd    0.06245    0.00939    0.04574
 14 Au   -0.00995   -0.09692    0.23042
 15 Pd   -0.04186   -0.00700    0.05059
 16 Pd   -0.03764   -0.02239   -0.02270
 17 Pd   -0.06631   -0.02300   -0.16456
 18 Pd   -0.00772    0.05523   -0.04303
 19 Pd   -0.01846   -0.05701   -0.20140
 20 Au    0.08790    0.02628    0.03240
 21 Pd   -0.05787   -0.03571   -0.04484
 22 Au   -0.00560    0.03929    0.07463
 23 Au   -0.03395   -0.00452   -0.02000
 24 Pd   -0.03365    0.00191   -0.01250
 25 Au   -0.14265    0.02162    0.01557
 26 Pd    0.12758    0.04065    0.03200
 27 Au    0.04658   -0.12987   -0.00805
 28 Pd    0.04991   -0.00585    0.15381
 29 Au    0.03056   -0.03710    0.23580
 30 Pd    0.03252    0.07796    0.12906
 31 Pd    0.01972   -0.00157    0.05545
 32 Pd   -0.02768   -0.00540   -0.04375
 33 Au    0.02530    0.00865   -0.21358
 34 Pd    0.02131   -0.04912   -0.01477
 35 Au    0.02054    0.04434   -0.14668
 36 Pd   -0.03720    0.03745   -0.07736
 37 Pd    0.02603    0.11264   -0.05602
 38 Pd    0.04798   -0.08001   -0.13460
 39 Pd    0.02509    0.11359   -0.03319
 40 Pd    0.03052    0.07908    0.01349
 41 Pd    0.08422    0.01149    0.04895
 42 Pd   -0.03537   -0.03453    0.05912
 43 Pd   -0.02625    0.03190    0.00302
 44 Pd   -0.07417   -0.01677   -0.01363
 45 Pd   -0.00824    0.04740   -0.02682
 46 Pd    0.01159   -0.06685   -0.06423
 47 Pd   -0.00436    0.03016   -0.06719
 48 Pd    0.01434    0.00590    0.01731
 49 Pd    0.05327   -0.06196   -0.11885
 50 Pd    0.03256    0.02672    0.06123
 51 Pd    0.04377   -0.07063   -0.11157
 52 Pd    0.03755   -0.06619   -0.05459
 53 Pd   -0.01805   -0.08677   -0.01346
 54 Au   -0.11807   -0.03002    0.04443
 55 Pd    0.09824   -0.02351    0.01044
 56 Pd   -0.05974   -0.02568    0.03210
 57 Pd   -0.12976   -0.04686    0.04596
 58 Pd   -0.02862   -0.07452   -0.01322
 59 Au    0.21554   -0.00124    0.09607
 60 Au   -0.06077    0.05821    0.26465
 61 Pd   -0.03364    0.00507    0.01083
 62 Pd   -0.02729    0.05286    0.09200
 63 Pd   -0.01547   -0.00121   -0.00171

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.711615    0.003156    9.985934    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138675    2.464715   10.008455    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536465    0.017147    9.980311    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926388    2.455852    9.983602    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.378289    3.276221   12.309562    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939230    0.840558   12.287855    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.502052    3.268566   12.320758    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117010    0.864264   12.305784    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.517126    1.684942   14.624880    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.921580    4.102535   14.654701    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394857    1.654195   14.656699    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.823877    4.104114   14.641910    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229570    4.893541   16.946816    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.821715    2.448341   16.959697    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.375971    4.907653   17.025436    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934793    2.447381   16.964013    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522664    4.908369    9.992437    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.940583    7.376460    9.962661    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.379829    4.939782    9.972444    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796430    7.353695    9.957605    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.223950    8.177728   12.270596    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.820943    5.714186   12.315765    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.361766    8.202875   12.277107    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.926405    5.732666   12.312731    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380736    6.522953   14.646107    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796030    9.021126   14.655838    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.220189    6.500535   14.630714    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.655152    9.009638   14.655984    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.401385    0.007897   16.988449    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.638005    7.351017   17.049728    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548397    0.032541   16.992092    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.800913    7.359582   16.974317    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.368672   -0.003252    9.987883    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789895    2.449911    9.902490    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867679   -0.032696    9.999744    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.309074    2.463379    9.932788    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.712678    3.287408   12.332624    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276711    0.846220   12.319138    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.244575    3.284691   12.342861    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.824827    0.812817   12.320033    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.226601    1.664783   14.625459    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.643146    4.095153   14.629163    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698888    1.688242   14.615393    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.116089    4.097215   14.629018    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.512735    4.912878   16.937660    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129191    2.478556   16.939142    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710553    4.890459   16.931835    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273687    2.478662   16.932770    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217817    4.943365   10.004231    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.640218    7.351281    9.968808    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.714669    4.929625   10.015090    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.132356    7.359303    9.982691    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525389    8.192759   12.297493    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.110147    5.706315   12.322054    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.080323    8.178046   12.295622    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644460    5.695657   12.326706    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072414    6.510324   14.630628    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.478929    8.994765   14.650633    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514785    6.529243   14.644224    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.921261    9.010593   14.645018    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.695934    0.023203   17.073274    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936995    7.360594   16.960929    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839248    0.009943   16.968834    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133679    7.371701   16.943937    ( 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 17:04:32  -186.992990  -2.11
iter:   2 17:07:28  -185.943136  -2.19  -2.12
iter:   3 17:10:25  -187.372727  -2.62  -2.29
iter:   4 17:13:27  -184.527263  -3.16  -2.09
iter:   5 17:16:27  -184.458672  -3.94  -2.75
iter:   6 17:19:24  -184.429729c -3.88  -2.88
iter:   7 17:22:22  -184.421717c -4.57  -3.04
iter:   8 17:25:20  -184.417155c -4.46  -3.14
iter:   9 17:28:19  -184.422227c -4.84  -3.29
iter:  10 17:31:19  -184.416856c -5.22  -3.24
iter:  11 17:34:19  -184.414783c -5.62  -3.36
iter:  12 17:37:18  -184.414442c -5.45  -3.47
iter:  13 17:40:16  -184.413623c -5.43  -3.62
iter:  14 17:43:15  -184.414081c -6.08  -3.76
iter:  15 17:46:14  -184.414060c -6.14  -3.83
iter:  16 17:49:15  -184.414051c -6.10  -3.76
iter:  17 17:52:15  -184.413139c -6.11  -3.77
iter:  18 17:55:14  -184.413196c -6.46  -4.08c
iter:  19 17:58:12  -184.413102c -6.83  -4.16c
iter:  20 18:01:10  -184.413168c -6.92  -4.27c
iter:  21 18:04:08  -184.413176c -6.98  -4.34c
iter:  22 18:07:04  -184.413227c -7.05  -4.36c
iter:  23 18:10:01  -184.413163c -7.32  -4.32c
iter:  24 18:12:57  -184.413197c -7.90c -4.56c

Converged after 24 iterations.

Dipole moment: (-28.302277, 2.515337, -0.018038) |e|*Ang

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

Kinetic:       -323.484725
Potential:      +53.591705
External:        +0.000000
XC:             +91.547946
Entropy (-ST):   -3.439417
Local:           -4.348414
--------------------------
Free energy:   -186.132905
Extrapolated:  -184.413197

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44801    1.44477
  0   476     -0.42820    1.36196
  0   477     -0.41105    1.28523
  0   478     -0.38195    1.14678

  1   475     -0.38535    1.16338
  1   476     -0.37112    1.09345
  1   477     -0.35750    1.02560
  1   478     -0.32513    0.86460


Fermi level: -0.35238

No gap

Forces in eV/Ang:
  0 Pd    0.01712    0.00502   -0.04716
  1 Pd   -0.01790    0.02506   -0.04173
  2 Pd   -0.02005   -0.02319   -0.06146
  3 Pd    0.01527    0.05068   -0.04107
  4 Au    0.01288   -0.00222   -0.07969
  5 Pd    0.02084   -0.00763    0.03401
  6 Pd    0.06144    0.03004   -0.00222
  7 Pd   -0.02059   -0.07034    0.00726
  8 Pd    0.03828   -0.08292    0.00037
  9 Pd    0.06974    0.00924    0.03375
 10 Au   -0.04674   -0.02588    0.01366
 11 Pd   -0.05780    0.01967    0.04414
 12 Pd    0.00823   -0.00333    0.04038
 13 Pd    0.00225    0.00259    0.06811
 14 Au   -0.01519   -0.03320    0.11873
 15 Pd    0.01301   -0.00209    0.04290
 16 Pd    0.00744   -0.00818   -0.04653
 17 Pd    0.00907   -0.01913   -0.08863
 18 Pd   -0.02642    0.00042   -0.02469
 19 Pd   -0.01225    0.02320   -0.06729
 20 Au   -0.04912   -0.00408   -0.01570
 21 Pd   -0.03253    0.03548   -0.01361
 22 Au    0.03951   -0.01877   -0.03645
 23 Au    0.04668   -0.00342   -0.03815
 24 Pd    0.00261   -0.03325    0.03905
 25 Au    0.02179    0.02368    0.08721
 26 Pd    0.04527    0.09119    0.04718
 27 Au   -0.07884   -0.01312    0.11117
 28 Pd   -0.01861    0.00314    0.07572
 29 Au    0.01316    0.01240    0.12036
 30 Pd    0.00873   -0.00669    0.01155
 31 Pd    0.00595    0.01262    0.00496
 32 Pd   -0.00954   -0.00851   -0.00898
 33 Au    0.00576    0.01130   -0.11639
 34 Pd    0.01217    0.01217   -0.02046
 35 Au   -0.00854    0.02150   -0.10666
 36 Pd   -0.04005   -0.03284   -0.07785
 37 Pd    0.02532    0.01205   -0.05256
 38 Pd   -0.01976   -0.01667   -0.14053
 39 Pd   -0.02046    0.03546   -0.04502
 40 Pd    0.00901   -0.04437    0.00654
 41 Pd    0.00495    0.00384   -0.01752
 42 Pd   -0.00567   -0.08601    0.07300
 43 Pd   -0.02106   -0.00833   -0.02876
 44 Pd   -0.01488    0.00427    0.04722
 45 Pd   -0.02673   -0.01272    0.01391
 46 Pd   -0.00416   -0.00455    0.02271
 47 Pd    0.02094   -0.01924    0.00629
 48 Pd    0.01515   -0.03170   -0.00288
 49 Pd    0.02831   -0.00906   -0.06894
 50 Pd    0.00685    0.00129   -0.01699
 51 Pd   -0.00648   -0.02425   -0.05694
 52 Pd    0.00541   -0.00899    0.02899
 53 Pd    0.00020    0.03313   -0.01236
 54 Au    0.00594   -0.00213   -0.03404
 55 Pd   -0.00510    0.03340   -0.00650
 56 Pd   -0.05719    0.03872    0.06104
 57 Pd    0.02536    0.01554   -0.00210
 58 Pd    0.00672    0.04076   -0.03839
 59 Au    0.01718    0.03393    0.06986
 60 Au   -0.01268    0.01457    0.14088
 61 Pd    0.00530   -0.00194    0.01005
 62 Pd    0.02043    0.01839    0.03479
 63 Pd   -0.03093   -0.00709    0.02361

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716068    0.005431    9.975564    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.138870    2.470436   10.003326    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.532477    0.016815    9.966178    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922962    2.464241    9.974106    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.381519    3.275418   12.295279    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940236    0.841331   12.289554    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.505272    3.273924   12.320589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111783    0.859031   12.305896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.519474    1.680605   14.623496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.926266    4.105098   14.664112    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.391100    1.654854   14.661391    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.817479    4.106461   14.651986    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.233749    4.888577   16.952445    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826842    2.447967   16.971487    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.373427    4.899306   17.057286    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932602    2.445751   16.972983    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.520589    4.905837    9.984503    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.937749    7.373615    9.941214    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376250    4.944370    9.964623    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794217    7.353036    9.937374    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.220957    8.176458   12.264232    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817495    5.715728   12.312393    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365256    8.202828   12.269936    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.928130    5.731922   12.306419    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.380438    6.515066   14.652477    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794602    9.026255   14.670776    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.230940    6.508380   14.637839    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.648210    9.003744   14.673493    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.403088    0.009037   17.007864    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.641248    7.349192   17.084707    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.551569    0.037701   17.002355    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802882    7.359850   16.979396    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.365533   -0.004953    9.983932    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.790768    2.450887    9.868938    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870336   -0.036233    9.996453    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.311421    2.468374    9.906053    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707211    3.285293   12.321340    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.280221    0.854409   12.310461    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.246699    3.280857   12.322368    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.826037    0.820478   12.313196    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.230104    1.664135   14.625848    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.647501    4.095982   14.627765    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.696637    1.681020   14.625169    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111832    4.097239   14.624645    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505351    4.912734   16.942266    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126190    2.480665   16.938940    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711275    4.885032   16.930860    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275316    2.479356   16.929558    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220671    4.942428   10.004848    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646489    7.345774    9.952165    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718013    4.932305   10.016355    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134097    7.352350    9.969485    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525665    8.189652   12.297600    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.108389    5.705069   12.320532    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.080638    8.175338   12.289936    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648019    5.695201   12.327251    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.064985    6.510028   14.639646    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.479272    8.993688   14.653679    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.512002    6.529851   14.639743    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.926072    9.015234   14.658846    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691603    0.029616   17.114612    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934250    7.359185   16.963818    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.838330    0.015219   16.978515    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.130385    7.370645   16.946381    ( 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 18:17:19  -186.063007  -2.29
iter:   2 18:20:15  -184.856394  -2.39  -2.18
iter:   3 18:23:11  -184.520932  -3.44  -2.57
iter:   4 18:26:08  -184.543090c -3.98  -2.78
iter:   5 18:29:03  -184.475887c -4.24  -2.74
iter:   6 18:32:00  -184.450437c -4.20  -2.95
iter:   7 18:34:55  -184.448967c -4.79  -3.23
iter:   8 18:37:51  -184.446793c -4.96  -3.31
iter:   9 18:40:48  -184.446718c -5.51  -3.42
iter:  10 18:43:46  -184.448636c -5.42  -3.48
iter:  11 18:46:44  -184.449093c -5.31  -3.45
iter:  12 18:49:42  -184.446205c -5.57  -3.48
iter:  13 18:52:30  -184.446064c -6.09  -3.73
iter:  14 18:55:09  -184.445834c -6.42  -3.82
iter:  15 18:57:53  -184.445738c -6.30  -3.89
iter:  16 19:00:37  -184.445674c -6.43  -4.00
iter:  17 19:03:22  -184.445555c -6.55  -3.98
iter:  18 19:06:07  -184.445459c -6.83  -4.03c
iter:  19 19:08:51  -184.445384c -7.04  -4.17c
iter:  20 19:11:37  -184.445330c -6.93  -4.25c
iter:  21 19:14:22  -184.445326c -7.01  -4.34c
iter:  22 19:17:06  -184.445307c -7.44c -4.41c

Converged after 22 iterations.

Dipole moment: (-28.380160, 1.929185, -0.020746) |e|*Ang

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

Kinetic:       -332.967053
Potential:      +61.535778
External:        +0.000000
XC:             +93.076052
Entropy (-ST):   -3.435299
Local:           -4.372435
--------------------------
Free energy:   -186.162956
Extrapolated:  -184.445307

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45071    1.43600
  0   476     -0.43215    1.35790
  0   477     -0.41599    1.28551
  0   478     -0.38688    1.14707

  1   475     -0.38960    1.16032
  1   476     -0.37681    1.09748
  1   477     -0.36174    1.02244
  1   478     -0.32945    0.86186


Fermi level: -0.35725

No gap

Forces in eV/Ang:
  0 Pd   -0.00708    0.00113   -0.03781
  1 Pd   -0.01407   -0.01238   -0.02516
  2 Pd    0.00861   -0.01492   -0.01016
  3 Pd    0.03060   -0.00163   -0.02368
  4 Au    0.02632   -0.00839   -0.01465
  5 Pd   -0.00216   -0.03601    0.00688
  6 Pd    0.04325   -0.02333    0.00573
  7 Pd    0.03384   -0.03023   -0.00416
  8 Pd    0.02399   -0.04055    0.01084
  9 Pd    0.05010   -0.00298    0.01071
 10 Au   -0.00291   -0.05003    0.00767
 11 Pd   -0.00160    0.00964   -0.01115
 12 Pd   -0.01585    0.03359    0.02779
 13 Pd   -0.02515   -0.00507    0.03717
 14 Au   -0.00460    0.02128    0.04313
 15 Pd    0.01454    0.00213    0.03166
 16 Pd    0.02296    0.01024   -0.04221
 17 Pd    0.02613    0.00232   -0.02200
 18 Pd   -0.00150   -0.01390   -0.03817
 19 Pd    0.00630    0.02706   -0.02171
 20 Au   -0.01027    0.00800   -0.01825
 21 Pd    0.00931    0.03057    0.01279
 22 Au   -0.01886   -0.02244   -0.00112
 23 Au    0.04307    0.02108   -0.02056
 24 Pd    0.01992    0.01334    0.04795
 25 Au   -0.01578   -0.02374    0.05054
 26 Pd   -0.03344    0.04366    0.04569
 27 Au    0.00211    0.01040    0.04766
 28 Pd   -0.02300    0.00549    0.02696
 29 Au   -0.00936    0.01874    0.06102
 30 Pd   -0.02029   -0.02758    0.03364
 31 Pd   -0.00765    0.00117    0.01039
 32 Pd   -0.00076    0.01139   -0.00073
 33 Au   -0.01177   -0.00504   -0.05292
 34 Pd    0.00178    0.02528   -0.01133
 35 Au   -0.01508   -0.01832   -0.07249
 36 Pd    0.00026   -0.05935   -0.02964
 37 Pd    0.00801   -0.06053   -0.03528
 38 Pd   -0.06019    0.02069   -0.05418
 39 Pd   -0.02717   -0.01059   -0.03762
 40 Pd   -0.04768   -0.01616   -0.02468
 41 Pd   -0.07020   -0.02552   -0.06185
 42 Pd    0.02164   -0.05730    0.02419
 43 Pd    0.01650   -0.03817   -0.03403
 44 Pd    0.01635    0.00981    0.02833
 45 Pd    0.00042   -0.03451    0.01829
 46 Pd   -0.01306    0.02395    0.05098
 47 Pd    0.01162   -0.02231    0.03968
 48 Pd   -0.00734   -0.01056   -0.02578
 49 Pd   -0.01000    0.02141   -0.02062
 50 Pd   -0.00892   -0.00930   -0.05483
 51 Pd   -0.00266    0.01800   -0.02029
 52 Pd    0.03553    0.03357    0.01365
 53 Pd    0.01651    0.04940   -0.00488
 54 Au   -0.01209    0.03669    0.01046
 55 Pd   -0.05670    0.05443   -0.00790
 56 Pd   -0.01926    0.07666    0.04196
 57 Pd    0.00267    0.04741   -0.01058
 58 Pd    0.02108    0.04299   -0.01650
 59 Au    0.01364   -0.00159   -0.00567
 60 Au    0.02092   -0.03592    0.06118
 61 Pd    0.02035   -0.00825    0.01559
 62 Pd    0.01715   -0.01409    0.02640
 63 Pd   -0.01376    0.00485    0.02455

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717522    0.007208    9.964755    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137886    2.471749    9.998015    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.531705    0.015660    9.957140    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.923992    2.467821    9.965719    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.387225    3.273658   12.286506    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.939851    0.836798   12.290373    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510790    3.273458   12.321292    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113520    0.853951   12.305202    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.522781    1.675855   14.624018    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.933438    4.106089   14.671001    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390343    1.649877   14.664981    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814975    4.108150   14.655979    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.234229    4.889719   16.958544    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.826991    2.446995   16.982006    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.371664    4.897453   17.081087    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.932391    2.445042   16.981966    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.521909    4.905807    9.975073    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.938709    7.372680    9.926441    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.374733    4.945787    9.954797    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794022    7.355038    9.922230    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.220349    8.177204   12.258530    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817370    5.719342   12.312196    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.363175    8.200700   12.267376    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.933222    5.734551   12.300800    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382673    6.513306   14.661697    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.789254    9.025386   14.684161    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.232394    6.516388   14.647317    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.647643    9.000793   14.686934    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402077    0.010361   17.022463    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.641735    7.349880   17.113023    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.550643    0.038021   17.014399    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.802988    7.359680   16.984414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.363553   -0.004121    9.981272    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.789654    2.450424    9.842732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871995   -0.035796    9.993418    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.311278    2.468494    9.881610    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705009    3.277126   12.312295    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282838    0.851536   12.301472    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.240676    3.281282   12.305912    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823959    0.823492   12.304955    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225449    1.663898   14.622444    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.640838    4.092823   14.619205    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698190    1.671314   14.632502    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112073    4.092435   14.618179    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.502904    4.913718   16.947244    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125320    2.478016   16.940626    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710139    4.884569   16.936026    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277144    2.477647   16.932311    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220970    4.941621   10.001835    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648420    7.345121    9.940285    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.718892    4.932873   10.010572    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135483    7.350808    9.959421    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531053    8.192205   12.297970    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109457    5.709219   12.319230    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.077765    8.178664   12.289587    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.643303    5.701154   12.326819    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059213    6.519026   14.649247    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477655    8.998723   14.654608    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.512720    6.534076   14.635933    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.932420    9.016601   14.664948    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691775    0.028522   17.146436    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.934897    7.357243   16.967575    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.839145    0.016322   16.987903    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127403    7.370935   16.950489    ( 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 19:21:05  -185.852170  -2.46
iter:   2 19:23:51  -187.052551  -2.32  -2.22
iter:   3 19:26:36  -186.010475  -2.69  -2.18
iter:   4 19:29:23  -184.494376  -3.49  -2.23
iter:   5 19:32:09  -184.475257  -4.41  -2.95
iter:   6 19:34:54  -184.468294c -4.38  -3.07
iter:   7 19:37:41  -184.461260c -4.74  -3.16
iter:   8 19:40:28  -184.459368c -4.80  -3.34
iter:   9 19:43:15  -184.459281c -5.56  -3.47
iter:  10 19:46:02  -184.460454c -5.71  -3.51
iter:  11 19:48:48  -184.458820c -5.74  -3.46
iter:  12 19:51:35  -184.458350c -5.78  -3.58
iter:  13 19:54:20  -184.458051c -5.79  -3.77
iter:  14 19:57:04  -184.457818c -6.40  -3.78
iter:  15 19:59:47  -184.457940c -6.59  -3.89
iter:  16 20:02:31  -184.457715c -6.39  -3.88
iter:  17 20:05:16  -184.457584c -6.42  -3.95
iter:  18 20:08:00  -184.457400c -6.51  -4.01c
iter:  19 20:10:45  -184.457373c -7.15  -4.28c
iter:  20 20:13:31  -184.457356c -7.02  -4.32c
iter:  21 20:16:17  -184.457379c -7.16  -4.40c
iter:  22 20:18:57  -184.457375c -7.18  -4.45c
iter:  23 20:21:35  -184.457366c -7.53c -4.47c

Converged after 23 iterations.

Dipole moment: (-27.500482, 1.592591, -0.022130) |e|*Ang

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

Kinetic:       -339.889450
Potential:      +67.206206
External:        +0.000000
XC:             +94.340118
Entropy (-ST):   -3.430989
Local:           -4.398745
--------------------------
Free energy:   -186.172860
Extrapolated:  -184.457366

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45343    1.43000
  0   476     -0.43594    1.35616
  0   477     -0.42057    1.28728
  0   478     -0.39155    1.14940

  1   475     -0.39382    1.16049
  1   476     -0.38181    1.10149
  1   477     -0.36557    1.02063
  1   478     -0.33309    0.85915


Fermi level: -0.36145

No gap

Forces in eV/Ang:
  0 Pd   -0.01006   -0.01392   -0.00670
  1 Pd   -0.00061   -0.02424   -0.00117
  2 Pd    0.01857   -0.00210    0.01480
  3 Pd    0.02484   -0.02865    0.00933
  4 Au   -0.00735   -0.00203    0.01563
  5 Pd    0.00109   -0.00742   -0.00905
  6 Pd    0.03247   -0.02157   -0.02064
  7 Pd    0.03585   -0.01754   -0.00614
  8 Pd    0.01959   -0.02570    0.02921
  9 Pd    0.02722   -0.00653   -0.01175
 10 Au    0.00075   -0.00760    0.00444
 11 Pd    0.00852   -0.00146   -0.01673
 12 Pd   -0.01978    0.02586   -0.00052
 13 Pd   -0.03033    0.00272   -0.00759
 14 Au    0.00747    0.02431   -0.01194
 15 Pd    0.01651    0.00648    0.00322
 16 Pd    0.01995    0.01479   -0.00152
 17 Pd    0.02932    0.01614    0.02568
 18 Pd    0.01837   -0.01882   -0.01732
 19 Pd    0.00625    0.02346    0.03298
 20 Au   -0.02902    0.01023    0.00529
 21 Pd    0.01127    0.02648    0.01204
 22 Au    0.02126   -0.00680   -0.01966
 23 Au    0.01992   -0.01684   -0.00244
 24 Pd    0.00754    0.01362    0.02299
 25 Au    0.03207   -0.02194   -0.00037
 26 Pd   -0.05101    0.00413    0.02303
 27 Au   -0.02112    0.02488    0.02744
 28 Pd   -0.01693    0.00080   -0.00460
 29 Au   -0.01681    0.02160    0.01328
 30 Pd   -0.02066   -0.03514    0.02156
 31 Pd   -0.00980   -0.00797    0.04100
 32 Pd    0.00776    0.01000   -0.00228
 33 Au   -0.01088   -0.00347   -0.00757
 34 Pd   -0.00902    0.02203   -0.01821
 35 Au   -0.01939   -0.02048   -0.02065
 36 Pd   -0.00189   -0.01951   -0.00407
 37 Pd   -0.01093   -0.03620   -0.00260
 38 Pd   -0.02406    0.00698   -0.01284
 39 Pd   -0.01554   -0.03008   -0.02398
 40 Pd   -0.02352   -0.01632   -0.02719
 41 Pd   -0.03582   -0.01760   -0.03403
 42 Pd   -0.00050   -0.00507   -0.01847
 43 Pd   -0.00498   -0.00021    0.00448
 44 Pd    0.02259    0.00524   -0.01557
 45 Pd    0.01108   -0.02224    0.00539
 46 Pd   -0.01662    0.01970   -0.00212
 47 Pd   -0.00492   -0.01430    0.01152
 48 Pd   -0.01644    0.00160   -0.03505
 49 Pd   -0.01787    0.03098    0.02378
 50 Pd   -0.01577   -0.01169   -0.02804
 51 Pd   -0.00739    0.03941    0.03702
 52 Pd   -0.01304    0.03911   -0.01233
 53 Pd   -0.00521    0.02945   -0.01055
 54 Au    0.02616    0.01281   -0.00115
 55 Pd   -0.01936    0.02069   -0.00712
 56 Pd    0.01689    0.00742    0.00939
 57 Pd    0.04066    0.03600    0.00209
 58 Pd    0.01296    0.01867    0.01185
 59 Au   -0.04536    0.00597   -0.00006
 60 Au    0.01273   -0.04408    0.00155
 61 Pd    0.01068   -0.00021    0.01279
 62 Pd    0.01867   -0.02801   -0.01595
 63 Pd    0.00612    0.01420    0.00838

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.716669    0.006134    9.962303    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.137570    2.469422    9.996997    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533540    0.015228    9.957160    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.926955    2.465461    9.965468    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.387472    3.273093   12.286691    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.940274    0.834879   12.289974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.515448    3.271570   12.318983    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117380    0.850533   12.304678    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525634    1.672122   14.627357    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.937774    4.105493   14.670801    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.390259    1.648665   14.665620    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.814848    4.107761   14.655173    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.232170    4.892611   16.959443    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.823673    2.447369   16.982686    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.372220    4.899379   17.083250    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.934264    2.445777   16.983628    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.524303    4.907398    9.973637    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941900    7.374131    9.926840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376497    4.943878    9.951714    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794572    7.357776    9.923178    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.217596    8.178844   12.259325    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.817842    5.722786   12.313227    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.365385    8.199764   12.266072    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.936345    5.733052   12.299741    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383524    6.515121   14.665163    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.791034    9.022780   14.685586    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.227688    6.518948   14.651368    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.645327    9.002267   14.691232    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.400049    0.010459   17.024303    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.640065    7.352429   17.118233    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.548304    0.034204   17.018641    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.801969    7.358950   16.989619    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.364099   -0.002873    9.980562    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.788566    2.450140    9.838564    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871310   -0.033128    9.990922    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.308856    2.466424    9.876195    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.704131    3.273971   12.309922    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282245    0.847456   12.299597    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.237062    3.281453   12.301081    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.821691    0.821421   12.300956    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222212    1.662245   14.619188    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.636378    4.090523   14.614700    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.698172    1.668489   14.632072    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.111489    4.091952   14.617919    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.505011    4.914341   16.946258    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126274    2.475194   16.941434    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.708099    4.886622   16.936336    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.276952    2.475723   16.933781    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.219224    4.941308    9.997604    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.646931    7.348376    9.941060    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.717285    4.931601   10.006878    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134986    7.354704    9.961714    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.530847    8.196408   12.296555    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.109083    5.712845   12.317728    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.078974    8.180551   12.290117    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.641020    5.704672   12.325895    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059628    6.521552   14.651790    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.480857    9.003301   14.655010    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.514450    6.536533   14.636508    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.930362    9.017383   14.666154    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692908    0.023505   17.150621    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936278    7.357176   16.969397    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.841514    0.013556   16.987726    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.127400    7.372551   16.952041    ( 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 20:25:29  -184.779319  -3.19
iter:   2 20:28:00  -185.907487  -2.88  -2.58
iter:   3 20:30:29  -184.780199  -3.19  -2.26
iter:   4 20:33:04  -184.465617  -4.10  -2.57
iter:   5 20:35:31  -184.464516c -5.00  -3.36
iter:   6 20:37:59  -184.463039c -5.39  -3.45
iter:   7 20:40:32  -184.462070c -5.53  -3.54
iter:   8 20:43:10  -184.461768c -5.42  -3.69
iter:   9 20:45:32  -184.461433c -6.26  -3.88
iter:  10 20:47:55  -184.461605c -6.52  -3.91
iter:  11 20:50:23  -184.461522c -6.47  -3.94
iter:  12 20:52:43  -184.461321c -6.59  -4.08c
iter:  13 20:54:52  -184.461340c -6.67  -4.19c
iter:  14 20:57:01  -184.461354c -7.14  -4.26c
iter:  15 20:59:09  -184.461279c -7.31  -4.33c
iter:  16 21:01:04  -184.461322c -7.25  -4.35c
iter:  17 21:03:00  -184.461223c -7.14  -4.26c
iter:  18 21:05:00  -184.461181c -7.39  -4.59c
iter:  19 21:07:03  -184.461165c -7.76c -4.66c

Converged after 19 iterations.

Dipole moment: (-27.247774, 1.970887, -0.022787) |e|*Ang

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

Kinetic:       -341.106959
Potential:      +68.190330
External:        +0.000000
XC:             +94.566603
Entropy (-ST):   -3.431089
Local:           -4.395594
--------------------------
Free energy:   -186.176709
Extrapolated:  -184.461165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45506    1.43180
  0   476     -0.43761    1.35825
  0   477     -0.42208    1.28874
  0   478     -0.39321    1.15171

  1   475     -0.39555    1.16308
  1   476     -0.38328    1.10286
  1   477     -0.36704    1.02203
  1   478     -0.33419    0.85872


Fermi level: -0.36264

No gap

Forces in eV/Ang:
  0 Pd   -0.00371   -0.00421    0.00395
  1 Pd    0.00048   -0.01150    0.01207
  2 Pd    0.01108    0.00323    0.00963
  3 Pd    0.00985   -0.01900    0.00887
  4 Au    0.00356   -0.00289    0.01125
  5 Pd    0.00542    0.00120    0.00451
  6 Pd   -0.01352   -0.00993   -0.00170
  7 Pd    0.01122    0.01800    0.00574
  8 Pd   -0.00607    0.01110    0.01319
  9 Pd   -0.00713   -0.00206   -0.01436
 10 Au   -0.00022   -0.00022   -0.00432
 11 Pd    0.01061   -0.00019   -0.01536
 12 Pd   -0.00381    0.00442   -0.01290
 13 Pd   -0.00960    0.00192   -0.01994
 14 Au    0.00302    0.01076   -0.01667
 15 Pd    0.00516    0.00719   -0.00252
 16 Pd    0.00337    0.00976    0.01248
 17 Pd    0.01271    0.00857    0.03057
 18 Pd    0.01713   -0.01115   -0.00425
 19 Pd    0.00806    0.00812    0.02616
 20 Au    0.01512    0.00048    0.01609
 21 Pd    0.01386   -0.00534    0.00734
 22 Au   -0.01105    0.00319    0.00548
 23 Au   -0.01008    0.00289    0.01242
 24 Pd   -0.00881    0.00959    0.00221
 25 Au   -0.00218   -0.00028    0.00045
 26 Pd   -0.01207   -0.01897    0.00575
 27 Au    0.01288    0.00088    0.00274
 28 Pd   -0.00221   -0.00123   -0.00976
 29 Au   -0.00272    0.00356    0.00142
 30 Pd   -0.01623   -0.01375    0.02143
 31 Pd   -0.00767   -0.00905    0.04075
 32 Pd    0.00699    0.00411   -0.01249
 33 Au   -0.00699    0.00225    0.00083
 34 Pd   -0.00607    0.01451   -0.02293
 35 Au   -0.00571   -0.00883    0.00227
 36 Pd    0.00759    0.00316    0.00294
 37 Pd   -0.00155   -0.00446    0.00506
 38 Pd    0.00124    0.00216   -0.00429
 39 Pd   -0.00751   -0.00405   -0.01024
 40 Pd   -0.00002    0.00471   -0.01633
 41 Pd   -0.00590   -0.00200   -0.01164
 42 Pd    0.00350    0.01196   -0.02475
 43 Pd   -0.00091   -0.00033   -0.00404
 44 Pd    0.00926   -0.00228   -0.02591
 45 Pd    0.00050   -0.00726   -0.00690
 46 Pd   -0.01243    0.00691   -0.02354
 47 Pd   -0.00675   -0.00816   -0.01448
 48 Pd   -0.00761    0.00686   -0.01795
 49 Pd   -0.01105    0.01617    0.03264
 50 Pd   -0.00835   -0.00688   -0.00175
 51 Pd   -0.00421    0.01713    0.03005
 52 Pd    0.00527    0.00383   -0.00464
 53 Pd   -0.00063   -0.01152    0.00045
 54 Au   -0.00394   -0.00069    0.02474
 55 Pd   -0.00077   -0.00297    0.00021
 56 Pd    0.00815   -0.00879   -0.00886
 57 Pd    0.00251    0.00544    0.00187
 58 Pd    0.00261   -0.00662   -0.00127
 59 Au   -0.00395    0.00023   -0.01539
 60 Au    0.00514   -0.01472   -0.01291
 61 Pd    0.00026   -0.00552    0.01375
 62 Pd    0.00623   -0.00513   -0.01092
 63 Pd    0.00269    0.00499    0.00083

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    57.715    57.714   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    282.929   282.929   1.0% |
Hamiltonian:                                36.629     0.164   0.0% |
 Atomic:                                     5.861     4.046   0.0% |
  XC Correction:                             1.815     1.815   0.0% |
 Calculate atomic Hamiltonians:             23.653    23.653   0.1% |
 Communicate:                                0.016     0.016   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.095     0.095   0.0% |
 XC 3D grid:                                 6.838     6.838   0.0% |
LCAO initialization:                       290.831     0.420   0.0% |
 LCAO eigensolver:                          13.065     0.008   0.0% |
  Calculate projections:                     0.208     0.208   0.0% |
  DenseAtomicCorrection:                     0.176     0.176   0.0% |
  Distribute overlap matrix:                 0.037     0.037   0.0% |
  Orbital Layouts:                           3.112     3.112   0.0% |
  Potential matrix:                          9.366     9.366   0.0% |
  Sum over cells:                            0.158     0.158   0.0% |
 LCAO to grid:                             274.698   274.698   1.0% |
 Set positions (LCAO WFS):                   2.649     0.610   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.557     1.557   0.0% |
  ST tci:                                    0.389     0.389   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.275     1.275   0.0% |
Redistribute:                                0.100     0.100   0.0% |
SCF-cycle:                               26336.183   603.319   2.2% ||
 Davidson:                               23055.396  4367.808  16.1% |-----|
  Apply H:                                1914.838  1874.206   6.9% |--|
   HMM T:                                   40.632    40.632   0.1% |
  Subspace diag:                          3562.781     0.058   0.0% |
   calc_h_matrix:                         2515.072   677.788   2.5% ||
    Apply H:                              1837.284  1795.372   6.6% |--|
     HMM T:                                 41.912    41.912   0.2% |
   diagonalize:                             80.921    80.921   0.3% |
   rotate_psi:                             966.729   966.729   3.6% ||
  calc. matrices:                         7973.581  4171.754  15.4% |-----|
   Apply H:                               3801.827  3720.004  13.7% |----|
    HMM T:                                  81.823    81.823   0.3% |
  diagonalize:                            3187.933  3187.933  11.8% |----|
  rotate_psi:                             2048.457  2048.457   7.6% |--|
 Density:                                 1777.921     0.012   0.0% |
  Atomic density matrices:                   4.175     4.175   0.0% |
  Mix:                                     760.650   760.650   2.8% ||
  Multipole moments:                         0.194     0.194   0.0% |
  Pseudo density:                         1012.890  1012.880   3.7% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              825.240     4.165   0.0% |
  Atomic:                                   94.917    50.338   0.2% |
   XC Correction:                           44.579    44.579   0.2% |
  Calculate atomic Hamiltonians:           554.431   554.431   2.0% ||
  Communicate:                               0.247     0.247   0.0% |
  Poisson:                                   1.977     1.977   0.0% |
  XC 3D grid:                              169.503   169.503   0.6% |
 Orthonormalize:                            74.305     0.004   0.0% |
  calc_s_matrix:                            13.153    13.153   0.0% |
  inverse-cholesky:                          1.224     1.224   0.0% |
  projections:                              40.496    40.496   0.1% |
  rotate_psi_s:                             19.429    19.429   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     105.351   105.351   0.4% |
-------------------------------------------------------------------
Total:                                             27111.015 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 21:07:38 2023
