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

User:   lacmarco@node420.cluster
Date:   Mon Mar 27 13:54:47 2023
Arch:   x86_64
Pid:    3149
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: 252.18 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     Au     Pd               
                 Pd     Pd    AAu    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    AAu    AAu    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    APd    PPd    PPd    Au                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 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 Au     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 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 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 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Au     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 Au     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 Au     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 Au    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Au    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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 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 14:03:13  -238.583384
iter:   2 14:06:29  -224.067552  -1.31  -1.20
iter:   3 14:09:42  -244.814623  -1.32  -1.26
iter:   4 14:12:55  -207.831841  -1.21  -1.22
iter:   5 14:16:07  -199.700113  -0.74  -1.39
iter:   6 14:19:27  -190.766713  -1.87  -1.72
iter:   7 14:22:46  -187.692703  -2.27  -1.78
iter:   8 14:26:06  -185.466443  -2.06  -1.85
iter:   9 14:29:28  -184.987984  -2.28  -1.97
iter:  10 14:32:49  -185.332185  -2.83  -2.09
iter:  11 14:36:12  -185.345183c -2.92  -2.11
iter:  12 14:39:35  -184.898685c -3.09  -2.16
iter:  13 14:42:54  -184.516050  -3.17  -2.22
iter:  14 14:46:18  -184.444647c -3.31  -2.40
iter:  15 14:49:40  -184.369445c -3.56  -2.51
iter:  16 14:53:02  -184.378463c -3.87  -2.61
iter:  17 14:56:26  -184.384522c -3.95  -2.68
iter:  18 14:59:48  -184.319779c -4.03  -2.66
iter:  19 15:03:11  -184.287036c -3.98  -2.84
iter:  20 15:06:31  -184.281546c -4.31  -3.02
iter:  21 15:09:54  -184.277376c -4.79  -3.13
iter:  22 15:13:18  -184.277433c -4.91  -3.18
iter:  23 15:16:42  -184.281638c -5.11  -3.25
iter:  24 15:20:09  -184.277388c -4.99  -3.16
iter:  25 15:23:33  -184.274638c -5.50  -3.35
iter:  26 15:26:56  -184.274706c -5.79  -3.45
iter:  27 15:30:21  -184.274641c -5.90  -3.54
iter:  28 15:33:43  -184.275336c -5.72  -3.60
iter:  29 15:37:05  -184.274824c -5.90  -3.69
iter:  30 15:40:26  -184.274774c -6.03  -3.66
iter:  31 15:43:47  -184.274355c -6.51  -3.88
iter:  32 15:47:07  -184.274305c -6.16  -3.96
iter:  33 15:50:28  -184.274267c -6.54  -4.15c
iter:  34 15:53:33  -184.274245c -6.83  -4.24c
iter:  35 15:56:37  -184.274029c -7.16  -4.31c
iter:  36 15:59:44  -184.274152c -7.36  -4.27c
iter:  37 16:02:50  -184.273963c -7.25  -4.40c
iter:  38 16:05:56  -184.273920c -7.55c -4.53c

Converged after 38 iterations.

Dipole moment: (-29.140886, 1.078124, -0.005516) |e|*Ang

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

Kinetic:       -302.731113
Potential:      +35.895742
External:        +0.000000
XC:             +88.518966
Entropy (-ST):   -3.427128
Local:           -4.243951
--------------------------
Free energy:   -185.987484
Extrapolated:  -184.273920

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42323    1.39766
  0   476     -0.41729    1.37233
  0   477     -0.41078    1.34399
  0   478     -0.39264    1.26167

  1   475     -0.35658    1.08735
  1   476     -0.34133    1.01135
  1   477     -0.33121    0.96075
  1   478     -0.32352    0.92246


Fermi level: -0.33906

No gap

Forces in eV/Ang:
  0 Pd   -0.01334   -0.00560    0.13798
  1 Pd   -0.06914   -0.14788    0.07149
  2 Pd    0.03254   -0.01083    0.11910
  3 Pd    0.09151   -0.11894    0.08889
  4 Pd    0.09820   -0.05209   -0.08097
  5 Pd   -0.00164   -0.01493    0.06561
  6 Pd    0.12137   -0.37747   -0.13596
  7 Pd    0.10355   -0.04222   -0.14751
  8 Pd    0.13513   -0.17451   -0.23521
  9 Au    0.09860   -0.09205   -0.22362
 10 Pd    0.10716   -0.04914   -0.29241
 11 Pd    0.08664   -0.07847   -0.23430
 12 Pd    0.09540   -0.09259    0.07897
 13 Pd    0.15252   -0.03673   -0.05141
 14 Au    0.02536   -0.10137    0.62287
 15 Pd   -0.04894    0.01635    0.10889
 16 Au    0.22305   -0.25280   -0.62509
 17 Pd    0.22806    0.15146    0.03850
 18 Pd    0.14837   -0.00852    0.10043
 19 Pd   -0.02220    0.00645    0.10674
 20 Pd   -0.10367    0.17199    0.03050
 21 Pd   -0.15783    0.00967    0.02993
 22 Pd    0.07190   -0.06390   -0.14138
 23 Pd    0.32577    0.10865    0.02655
 24 Pd    0.05303    0.07510   -0.37147
 25 Pd    0.13748   -0.07344   -0.36594
 26 Pd   -0.20971    0.12149   -0.11314
 27 Pd   -0.07304    0.03952   -0.36586
 28 Au    0.20951    0.03518    0.44878
 29 Pd    0.05751   -0.16872    0.08575
 30 Au   -0.09204    0.16164    0.48489
 31 Au    0.02639   -0.01591    0.46751
 32 Pd   -0.06598    0.12113    0.08458
 33 Pd   -0.00563   -0.00868    0.11511
 34 Pd    0.05233    0.11507    0.08648
 35 Pd   -0.01408   -0.01138    0.09515
 36 Pd   -0.02912   -0.36059   -0.43687
 37 Pd   -0.07491    0.02622   -0.26810
 38 Pd   -0.18481   -0.19146   -0.13249
 39 Pd   -0.01436    0.04269    0.07916
 40 Pd   -0.32962    0.01632   -0.09669
 41 Au   -0.49997   -0.14037    0.23040
 42 Au    0.09721   -0.20551   -0.01833
 43 Au    0.27221   -0.13992    0.24190
 44 Pd   -0.11498    0.08801    0.20580
 45 Pd    0.02039    0.04031    0.20082
 46 Pd   -0.00845    0.03541    0.29606
 47 Pd   -0.11793   -0.04316    0.17813
 48 Pd   -0.07071   -0.05697   -0.01426
 49 Pd   -0.14918    0.11385   -0.07068
 50 Pd   -0.20799   -0.19728   -0.21548
 51 Au   -0.09403    0.33076   -0.65446
 52 Pd    0.13224    0.21593    0.05341
 53 Au    0.19751   -0.00737    0.01126
 54 Pd   -0.11182    0.48679    0.03624
 55 Au   -0.41039    0.06240   -0.41008
 56 Au    0.00138    0.52807    0.40331
 57 Pd    0.02181    0.10267   -0.20505
 58 Pd    0.15476    0.21971    0.07604
 59 Au   -0.14052   -0.19715   -0.01343
 60 Pd   -0.10821    0.06610    0.18911
 61 Pd   -0.21666    0.06260    0.08072
 62 Pd    0.03207    0.03417    0.05513
 63 Pd    0.13901   -0.06723    0.07197

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700938   -0.000560   10.013798    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114122    2.442584   10.007149    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.543054   -0.001083   10.011910    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967716    2.445478   10.008889    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387149    3.271287   12.308736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958401    0.817631   12.323394    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551938    3.238749   12.303237    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131392    0.814902   12.302081    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553313    1.620797   14.610144    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.968425    4.086415   14.611303    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388045    1.633334   14.604425    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804758    4.087773   14.610235    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.224399    4.905485   16.958394    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811346    2.453699   16.945357    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.379866    4.904607   17.012784    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953671    2.459007   16.961386    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.562105    4.889464    9.937491    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981371    7.387262   10.003850    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392167    4.913892   10.010043    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.793873    7.372761   10.010674    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204492    8.208439   12.319882    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780311    5.734835   12.319826    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384519    8.184850   12.302694    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.991142    5.744733   12.319487    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.382633    6.560502   14.596518    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809841    9.003020   14.597071    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193887    6.565141   14.622351    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626319    9.014316   14.597079    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.398280    0.003518   16.995376    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639373    7.355244   16.959073    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.530597    0.016164   16.998987    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.798732    7.370526   16.997249    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370731    0.012113   10.008458    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795531    2.456504   10.011511    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869976    0.011507   10.008648    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282099    2.456234   10.009515    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699359    3.240437   12.273146    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276016    0.821746   12.290022    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196377    3.257350   12.303584    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794658    0.823393   12.324748    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.181896    1.639880   14.623997    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.583626    4.081583   14.656705    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.711993    1.617697   14.631832    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.148258    4.081628   14.657855    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.528303    4.923545   16.971078    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123075    2.461404   16.970580    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701427    4.918285   16.980104    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271714    2.453056   16.968310    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207787    4.909047    9.998574    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618705    7.383501    9.992932    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681473    4.895016    9.978452    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111633    7.405192    9.934554    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.553024    8.212833   12.322174    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.140787    5.733131   12.317958    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041205    8.239919   12.320457    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.592583    5.740109   12.275825    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052525    6.605800   14.673996    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473333    9.020631   14.613160    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555276    6.574964   14.641269    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.944513    8.990649   14.632322    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691451    0.006610   16.969409    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936899    7.378376   16.958570    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867950    0.003417   16.956010    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134937    7.365394   16.957695    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:10:32  -203.846722  -1.34
iter:   2 16:13:37  -246.881544  -1.07  -1.67
iter:   3 16:16:43  -189.027813  -1.72  -1.45
iter:   4 16:19:48  -185.655045  -2.27  -2.05
iter:   5 16:22:55  -185.178700  -3.02  -2.28
iter:   6 16:26:01  -185.050591  -3.03  -2.39
iter:   7 16:29:06  -184.763067c -3.50  -2.39
iter:   8 16:32:12  -184.674269c -3.36  -2.60
iter:   9 16:35:26  -184.643298c -3.86  -2.77
iter:  10 16:38:31  -184.643200c -4.37  -2.93
iter:  11 16:41:38  -184.630904c -4.64  -2.96
iter:  12 16:44:45  -184.632119c -4.79  -3.09
iter:  13 16:47:52  -184.626290c -4.47  -3.13
iter:  14 16:51:02  -184.627804c -5.02  -3.24
iter:  15 16:54:08  -184.624839c -5.20  -3.34
iter:  16 16:57:16  -184.623145c -5.48  -3.35
iter:  17 17:00:21  -184.622617c -5.43  -3.50
iter:  18 17:03:30  -184.621445c -5.63  -3.47
iter:  19 17:06:35  -184.621043c -5.93  -3.70
iter:  20 17:09:42  -184.621617c -5.77  -3.68
iter:  21 17:12:47  -184.621013c -6.16  -3.86
iter:  22 17:15:55  -184.621442c -5.94  -3.84
iter:  23 17:19:04  -184.621135c -6.61  -4.05c
iter:  24 17:22:16  -184.621382c -6.80  -4.14c
iter:  25 17:25:20  -184.621273c -7.19  -4.19c
iter:  26 17:28:24  -184.621554c -7.02  -4.24c
iter:  27 17:31:31  -184.621370c -7.15  -4.25c
iter:  28 17:34:39  -184.621612c -7.12  -4.30c
iter:  29 17:37:47  -184.621505c -7.34  -4.44c
iter:  30 17:40:54  -184.621647c -7.47c -4.50c

Converged after 30 iterations.

Dipole moment: (-27.239057, -1.965524, -0.017592) |e|*Ang

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

Kinetic:       -317.945502
Potential:      +48.571796
External:        +0.000000
XC:             +90.750683
Entropy (-ST):   -3.436599
Local:           -4.280325
--------------------------
Free energy:   -186.339947
Extrapolated:  -184.621647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42381    1.37681
  0   476     -0.42167    1.36757
  0   477     -0.41195    1.32482
  0   478     -0.39773    1.25984

  1   475     -0.36120    1.08307
  1   476     -0.34715    1.01303
  1   477     -0.33815    0.96806
  1   478     -0.32622    0.90863


Fermi level: -0.34454

No gap

Forces in eV/Ang:
  0 Pd    0.01588    0.00063    0.03736
  1 Pd    0.00996   -0.08514   -0.06665
  2 Pd    0.02817   -0.00356    0.03711
  3 Pd    0.07221   -0.08798    0.01143
  4 Pd    0.01541   -0.02908   -0.08878
  5 Pd    0.02438    0.03702   -0.04222
  6 Pd    0.02535   -0.01858   -0.13817
  7 Pd   -0.00874   -0.05277   -0.06101
  8 Pd    0.07915   -0.14124    0.03497
  9 Au    0.15187    0.03294    0.08239
 10 Pd   -0.02720   -0.06629    0.01248
 11 Pd   -0.17478    0.06419    0.00679
 12 Pd   -0.02556    0.00383    0.09113
 13 Pd    0.02809    0.00854   -0.06767
 14 Au   -0.01219   -0.01173    0.19133
 15 Pd    0.00744    0.01509   -0.03721
 16 Au    0.02465    0.00911   -0.24129
 17 Pd    0.01712    0.03044    0.01979
 18 Pd    0.08064   -0.01586    0.02865
 19 Pd    0.03492   -0.00432    0.04135
 20 Pd   -0.04221    0.04214   -0.07720
 21 Pd   -0.02902   -0.02428   -0.02822
 22 Pd    0.01618    0.07821   -0.06132
 23 Pd   -0.03757   -0.01850   -0.14734
 24 Pd    0.07669   -0.03956    0.12434
 25 Pd    0.01311   -0.03683    0.05575
 26 Pd   -0.05754    0.03681    0.00827
 27 Pd   -0.07028    0.12359    0.13241
 28 Au    0.00767   -0.01430    0.13303
 29 Pd   -0.05449    0.04007    0.08069
 30 Au    0.01182    0.00069    0.15450
 31 Au   -0.05038    0.01221    0.16810
 32 Pd   -0.02892    0.10088    0.02305
 33 Pd   -0.00494   -0.03049    0.00531
 34 Pd   -0.01218    0.06979    0.01587
 35 Pd   -0.06728   -0.01150   -0.07805
 36 Pd   -0.02532    0.02454    0.05388
 37 Pd   -0.00703   -0.02787    0.02623
 38 Pd   -0.02112   -0.05338   -0.05845
 39 Pd   -0.00028    0.01577   -0.05716
 40 Pd   -0.00381   -0.11119   -0.04823
 41 Au    0.18823    0.06956   -0.10717
 42 Au   -0.06104   -0.03610   -0.01132
 43 Au   -0.17322    0.05279   -0.00822
 44 Pd    0.02580    0.03926    0.11394
 45 Pd   -0.02238    0.00976    0.10845
 46 Pd   -0.00981   -0.03262    0.10415
 47 Pd   -0.00716   -0.06541    0.08578
 48 Pd   -0.10279   -0.05883   -0.11047
 49 Pd   -0.05166    0.09288   -0.07295
 50 Pd    0.01881    0.00093   -0.10030
 51 Au   -0.00868   -0.00220   -0.22318
 52 Pd   -0.03521    0.00400   -0.15720
 53 Au   -0.02756    0.02885   -0.12028
 54 Pd    0.04111   -0.01240   -0.12054
 55 Au    0.11725   -0.00307    0.09393
 56 Au   -0.04873   -0.14324   -0.11094
 57 Pd   -0.02113    0.12859    0.02468
 58 Pd    0.02006   -0.06074    0.00544
 59 Au    0.08422    0.11108    0.02613
 60 Pd   -0.03775   -0.01160    0.03527
 61 Pd    0.00201   -0.01746    0.06005
 62 Pd    0.02808    0.01683    0.00518
 63 Pd    0.09499    0.02646    0.12684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702411   -0.000582   10.019905    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114097    2.431264   10.001209    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.546544   -0.001629   10.017696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.976787    2.434310   10.011486    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390312    3.267397   12.298075    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.960955    0.821317   12.319949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556515    3.230893   12.286490    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132082    0.808658   12.293322    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.563799    1.603125   14.610175    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.986038    4.088466   14.616534    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386838    1.625550   14.601183    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787611    4.093343   14.607298    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.223182    4.904445   16.969272    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.816698    2.454030   16.937392    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378972    4.901784   17.042754    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.953694    2.460859   16.959147    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.568195    4.886483    9.902198    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986741    7.392847   10.006546    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.403017    4.912081   10.014642    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797223    7.372404   10.016716    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198407    8.215583   12.312187    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.774776    5.732416   12.317306    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387354    8.192131   12.293998    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992248    5.744471   12.304306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391578    6.557487   14.603883    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.813374    8.997976   14.597262    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.184525    6.570933   14.621460    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.617740    9.028014   14.605385    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.402361    0.002554   17.016459    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.634503    7.356853   16.968951    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.530412    0.018759   17.022906    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.793811    7.371570   17.022336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366641    0.024681   10.012218    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794920    2.453142   10.013869    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.869504    0.020689   10.011677    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274758    2.454839   10.002739    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696225    3.237408   12.272032    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274103    0.819205   12.288615    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.191258    3.248712   12.295330    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794405    0.825729   12.319933    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.176350    1.628366   14.617383    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.595748    4.086755   14.648957    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707049    1.610670   14.630348    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.134171    4.085032   14.660759    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529240    4.929073   16.986349    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121024    2.463066   16.985192    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700257    4.915385   16.995748    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269116    2.445459   16.980169    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195803    4.901931    9.986659    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.610909    7.395108    9.984107    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680218    4.892036    9.964473    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109247    7.410121    9.900719    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551361    8.216625   12.306369    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.140951    5.736069   12.305403    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043811    8.246203   12.308264    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.598590    5.740757   12.279368    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047389    6.598879   14.668547    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471436    9.035843   14.612573    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.559814    6.571963   14.643032    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.951235    8.999330   14.634878    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685767    0.006413   16.976093    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.933731    7.377505   16.966185    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871423    0.005731   16.957419    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.147160    7.367145   16.972243    ( 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 17:45:30  -187.895323  -2.16
iter:   2 17:48:36  -203.121910  -1.78  -2.06
iter:   3 17:51:38  -185.682374  -2.29  -1.74
iter:   4 17:54:39  -184.789955  -2.96  -2.38
iter:   5 17:57:41  -184.728550  -3.74  -2.78
iter:   6 18:00:45  -184.719131c -3.89  -2.90
iter:   7 18:03:55  -184.698320c -4.50  -2.92
iter:   8 18:07:01  -184.696274c -4.47  -3.12
iter:   9 18:10:11  -184.688665c -4.82  -3.15
iter:  10 18:13:20  -184.689139c -5.30  -3.34
iter:  11 18:16:26  -184.686792c -5.46  -3.36
iter:  12 18:19:49  -184.686364c -5.58  -3.50
iter:  13 18:23:12  -184.685159c -5.32  -3.58
iter:  14 18:26:36  -184.686000c -5.92  -3.64
iter:  15 18:30:00  -184.685099c -5.98  -3.75
iter:  16 18:33:23  -184.684791c -6.23  -3.68
iter:  17 18:36:45  -184.684294c -6.14  -3.88
iter:  18 18:40:04  -184.684181c -6.46  -3.89
iter:  19 18:43:23  -184.684103c -6.61  -4.03c
iter:  20 18:46:44  -184.684542c -6.29  -4.14c
iter:  21 18:50:05  -184.684164c -7.00  -4.27c
iter:  22 18:53:27  -184.684380c -7.04  -4.34c
iter:  23 18:56:47  -184.684304c -7.62c -4.51c

Converged after 23 iterations.

Dipole moment: (-27.677355, -2.858416, -0.023191) |e|*Ang

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

Kinetic:       -325.229822
Potential:      +54.619857
External:        +0.000000
XC:             +91.990734
Entropy (-ST):   -3.436002
Local:           -4.347071
--------------------------
Free energy:   -186.402305
Extrapolated:  -184.684304

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.42784    1.37222
  0   476     -0.42495    1.35971
  0   477     -0.41648    1.32229
  0   478     -0.40141    1.25320

  1   475     -0.36444    1.07385
  1   476     -0.35316    1.01759
  1   477     -0.34261    0.96484
  1   478     -0.32857    0.89504


Fermi level: -0.34964

No gap

Forces in eV/Ang:
  0 Pd    0.00024    0.00979   -0.03515
  1 Pd    0.00324   -0.01710   -0.06760
  2 Pd    0.01083    0.00611   -0.03670
  3 Pd    0.01997   -0.00178   -0.06353
  4 Pd   -0.02540   -0.00630   -0.00624
  5 Pd    0.01682   -0.00179    0.00125
  6 Pd   -0.02144    0.08448   -0.00554
  7 Pd   -0.02359    0.01900    0.03564
  8 Pd   -0.05659    0.06988    0.04849
  9 Au   -0.10099    0.00998    0.02893
 10 Pd   -0.01677   -0.01264    0.04608
 11 Pd    0.04790    0.00839    0.04352
 12 Pd   -0.00210   -0.00385    0.00113
 13 Pd    0.00050    0.01228   -0.05862
 14 Au   -0.00418    0.00416    0.13305
 15 Pd    0.00644    0.00317   -0.02409
 16 Au   -0.00283    0.01372   -0.13526
 17 Pd   -0.02090    0.00040   -0.03377
 18 Pd    0.00973   -0.01127   -0.03833
 19 Pd    0.02364   -0.01301   -0.01730
 20 Pd    0.04613   -0.03541   -0.00273
 21 Pd    0.05221   -0.00594   -0.00134
 22 Pd   -0.02673    0.01254    0.05569
 23 Pd   -0.08404   -0.03094   -0.05728
 24 Pd   -0.01465    0.02170    0.11363
 25 Pd   -0.02330   -0.00947    0.11881
 26 Pd    0.01452   -0.00527    0.04865
 27 Pd    0.03313   -0.04178    0.11650
 28 Au   -0.00767   -0.01701    0.07920
 29 Pd   -0.00746    0.02408    0.01605
 30 Au   -0.01123   -0.00956    0.10682
 31 Au   -0.03174    0.01299    0.10292
 32 Pd    0.01600    0.02024   -0.03813
 33 Pd   -0.00018   -0.02214   -0.07290
 34 Pd   -0.01996    0.02206   -0.04022
 35 Pd   -0.01704    0.00712   -0.07008
 36 Pd    0.01072    0.03408    0.01691
 37 Pd    0.01062   -0.00351    0.03352
 38 Pd    0.03130    0.04045    0.02120
 39 Pd   -0.00623   -0.01081   -0.03818
 40 Pd    0.05180    0.06360   -0.01817
 41 Au   -0.03360   -0.01909    0.00750
 42 Au    0.03171    0.04186    0.03174
 43 Au    0.06904   -0.03310   -0.01651
 44 Pd    0.01147   -0.01070    0.03382
 45 Pd   -0.01731    0.00479    0.01793
 46 Pd   -0.01756    0.00087    0.05350
 47 Pd    0.00509   -0.00289   -0.00108
 48 Pd    0.00487   -0.00409   -0.03863
 49 Pd   -0.00757    0.00412   -0.03102
 50 Pd    0.01211    0.02148   -0.04058
 51 Au   -0.00380   -0.02711   -0.13520
 52 Pd   -0.04137   -0.04121   -0.05227
 53 Au    0.02576    0.00024   -0.14373
 54 Pd    0.02065   -0.06867   -0.05109
 55 Au    0.02537    0.01153   -0.04204
 56 Au    0.00610    0.03492   -0.00537
 57 Pd   -0.04044   -0.06279    0.04062
 58 Pd   -0.01110   -0.02447   -0.03400
 59 Au    0.02430   -0.05636   -0.01638
 60 Pd    0.01429   -0.01305    0.03419
 61 Pd    0.03720   -0.00804    0.03371
 62 Pd    0.00965   -0.00127    0.02440
 63 Pd   -0.00883    0.01343    0.02247

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702943    0.000552   10.018425    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114261    2.424607    9.991236    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549213   -0.001141   10.015857    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982781    2.429609   10.005202    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388776    3.265055   12.293149    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.963884    0.822422   12.319024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556040    3.236831   12.279230    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129863    0.808469   12.293851    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.561393    1.604326   14.615205    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980903    4.090123   14.621207    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384735    1.621028   14.604543    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.787203    4.096154   14.610646    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222775    4.903323   16.973667    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819200    2.455492   16.927358    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.378224    4.900923   17.071469    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954315    2.461967   16.955801    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.570792    4.886233    9.871248    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986949    7.395421   10.003666    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.408631    4.910052   10.012115    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801190    7.370754   10.017228    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201298    8.214559   12.309113    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778425    5.730849   12.316308    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385460    8.196110   12.296940    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.983709    5.741045   12.292001    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393312    6.559168   14.618913    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812342    8.994768   14.610270    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182142    6.572820   14.626541    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618266    9.028256   14.621119    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.403601    0.000293   17.034989    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631996    7.359780   16.974762    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.528734    0.019080   17.045861    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.788319    7.373443   17.045208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366820    0.032091   10.009355    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794655    2.449253   10.006468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.867128    0.027043   10.008303    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269986    2.455130    9.992234    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696245    3.239220   12.272289    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274424    0.817931   12.291242    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192505    3.249720   12.294383    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793530    0.825444   12.313878    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.179421    1.631682   14.612495    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.594729    4.085981   14.647682    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.709270    1.612397   14.633498    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.137961    4.081949   14.660618    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530592    4.930119   16.996620    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118281    2.464370   16.993326    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.697723    4.914525   17.008760    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268398    2.442178   16.984968    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191734    4.898644    9.977643    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606677    7.400233    9.976960    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680553    4.892873    9.953849    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.107629    7.409744    9.870226    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546256    8.213812   12.294508    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.144661    5.737160   12.283796    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046876    8.241887   12.297824    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.602559    5.742551   12.274454    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.046217    6.602062   14.667127    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466019    9.034351   14.616535    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560649    6.568630   14.639894    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956165    8.995271   14.633845    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685027    0.004999   16.983185    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.936300    7.376423   16.973234    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873946    0.006540   16.960993    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.151058    7.369176   16.980498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:01:38  -185.757477  -2.53
iter:   2 19:04:53  -186.743318  -2.43  -2.28
iter:   3 19:08:10  -185.948490  -2.78  -2.21
iter:   4 19:11:27  -184.745416  -3.59  -2.29
iter:   5 19:14:46  -184.731349  -4.35  -3.04
iter:   6 19:18:01  -184.724725c -4.40  -3.12
iter:   7 19:21:19  -184.719811c -4.98  -3.23
iter:   8 19:24:41  -184.717872c -4.94  -3.36
iter:   9 19:27:58  -184.717107c -5.41  -3.49
iter:  10 19:31:13  -184.719223c -5.72  -3.54
iter:  11 19:34:31  -184.716931c -5.80  -3.50
iter:  12 19:37:50  -184.716570c -5.77  -3.71
iter:  13 19:41:05  -184.716246c -5.94  -3.81
iter:  14 19:44:23  -184.716338c -6.54  -3.94
iter:  15 19:47:38  -184.715962c -6.67  -4.02c
iter:  16 19:50:56  -184.716591c -6.38  -4.01c
iter:  17 19:54:14  -184.715748c -6.53  -3.94
iter:  18 19:57:30  -184.715702c -6.96  -4.18c
iter:  19 20:00:48  -184.715688c -7.11  -4.27c
iter:  20 20:04:05  -184.715808c -6.82  -4.39c
iter:  21 20:07:21  -184.715695c -7.44c -4.59c

Converged after 21 iterations.

Dipole moment: (-27.885988, -3.759095, -0.024589) |e|*Ang

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

Kinetic:       -332.704829
Potential:      +60.885267
External:        +0.000000
XC:             +93.166069
Entropy (-ST):   -3.431968
Local:           -4.346218
--------------------------
Free energy:   -186.431678
Extrapolated:  -184.715695

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43141    1.37287
  0   476     -0.42703    1.35384
  0   477     -0.42056    1.32524
  0   478     -0.40375    1.24813

  1   475     -0.36689    1.06900
  1   476     -0.35627    1.01603
  1   477     -0.34493    0.95938
  1   478     -0.33032    0.88679


Fermi level: -0.35306

No gap

Forces in eV/Ang:
  0 Pd   -0.00824    0.00214   -0.02629
  1 Pd    0.00177    0.02473   -0.02692
  2 Pd   -0.00307    0.01093   -0.02701
  3 Pd   -0.02658    0.04373   -0.05814
  4 Pd   -0.01996    0.01760    0.04695
  5 Pd   -0.02247   -0.02254    0.04740
  6 Pd   -0.02274    0.04633   -0.02777
  7 Pd    0.01288    0.02396    0.04927
  8 Pd   -0.04397    0.02468    0.03382
  9 Au   -0.01185    0.02644    0.00243
 10 Pd   -0.00526    0.00891    0.02329
 11 Pd   -0.00137    0.01175    0.03319
 12 Pd   -0.00080    0.01165   -0.00675
 13 Pd   -0.01442    0.00030   -0.02948
 14 Au    0.00004   -0.00664    0.05404
 15 Pd    0.00271   -0.01153    0.00284
 16 Au   -0.00314   -0.01162   -0.08112
 17 Pd   -0.01403   -0.00431   -0.03677
 18 Pd   -0.02110   -0.00148   -0.03900
 19 Pd   -0.00857   -0.00378   -0.01114
 20 Pd    0.03538   -0.00670    0.06508
 21 Pd    0.00355    0.01300    0.03441
 22 Pd   -0.00702   -0.04853    0.05206
 23 Pd   -0.00226   -0.01616   -0.00054
 24 Pd   -0.03051   -0.03529    0.05182
 25 Pd    0.01998    0.01446    0.09238
 26 Pd    0.02579   -0.00880    0.05023
 27 Pd    0.01003   -0.02710    0.05274
 28 Au   -0.00448    0.00493    0.04376
 29 Pd   -0.00152   -0.00239    0.01262
 30 Au   -0.00603    0.00722    0.05325
 31 Au    0.01314   -0.01034    0.06290
 32 Pd    0.02366   -0.04241   -0.05142
 33 Pd    0.01223    0.01097   -0.06461
 34 Pd   -0.00525   -0.01732   -0.04318
 35 Pd    0.01689    0.01597   -0.02117
 36 Pd    0.01767    0.02387   -0.03245
 37 Pd    0.00361    0.01144    0.00504
 38 Pd    0.02144    0.04241   -0.00741
 39 Pd    0.00179   -0.01692    0.01958
 40 Pd    0.03111    0.00446   -0.00956
 41 Au   -0.00124    0.02294    0.04130
 42 Au    0.02068    0.01707    0.04037
 43 Au    0.01438    0.04123   -0.00544
 44 Pd   -0.00845   -0.01170    0.00669
 45 Pd   -0.00566    0.00428    0.00683
 46 Pd   -0.00560    0.01582   -0.01436
 47 Pd    0.00931    0.01665   -0.01487
 48 Pd    0.04470    0.00712   -0.01045
 49 Pd    0.02291   -0.02195   -0.03170
 50 Pd    0.00171    0.00425   -0.03855
 51 Au   -0.00496   -0.00477   -0.08419
 52 Pd   -0.03182   -0.02088   -0.00918
 53 Au   -0.00146   -0.01155   -0.07244
 54 Pd    0.00761   -0.04382   -0.01875
 55 Au    0.00640   -0.00050   -0.04232
 56 Au    0.03697   -0.02668    0.01014
 57 Pd    0.01485   -0.04632    0.02054
 58 Pd   -0.03679   -0.00020   -0.03096
 59 Au   -0.05795   -0.03396   -0.00118
 60 Pd    0.01284    0.00321    0.02559
 61 Pd    0.00828   -0.00439    0.01726
 62 Pd    0.00259   -0.00902   -0.00799
 63 Pd   -0.02649   -0.00790   -0.01635

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702214    0.001463   10.014902    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114599    2.422545    9.980458    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550896    0.000749   10.011952    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983656    2.431669    9.993232    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385542    3.265798   12.295753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962307    0.820180   12.325476    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553230    3.245357   12.267045    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131042    0.810776   12.300003    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555563    1.604694   14.623160    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.980602    4.095711   14.625112    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382574    1.618341   14.609148    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.782743    4.100772   14.616948    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222187    4.904374   16.977386    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819436    2.456342   16.915609    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377652    4.898705   17.102028    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.955056    2.461094   16.954088    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.573111    4.883421    9.833897    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986126    7.397391    9.996888    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.410647    4.908358   10.005625    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802576    7.369226   10.017144    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207027    8.214708   12.316340    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779471    5.731606   12.320816    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384063    8.191921   12.304777    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979424    5.736670   12.282135    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391361    6.553587   14.636515    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815960    8.994285   14.631753    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182844    6.573754   14.637017    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618103    9.027230   14.639450    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.404539   -0.000259   17.056583    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629353    7.361186   16.982109    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526833    0.021089   17.071910    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.786536    7.372945   17.073056    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369766    0.031941   10.000473    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796364    2.448281    9.992836    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864985    0.029639   10.000331    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.268588    2.457540    9.981934    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698376    3.243168   12.266719    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274691    0.818558   12.292954    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.195342    3.255010   12.290697    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793317    0.823117   12.312905    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.184595    1.631354   14.606879    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.596709    4.090499   14.652005    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712613    1.614304   14.641290    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.138965    4.087861   14.660436    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530080    4.930083   17.006568    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115502    2.466130   17.002062    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695256    4.915991   17.016783    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268893    2.441420   16.987837    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.194094    4.896442    9.968578    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606375    7.402032    9.966092    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680628    4.893209    9.938846    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.105410    7.410064    9.832940    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538165    8.209975   12.283321    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.146399    5.736524   12.258172    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050234    8.234251   12.286646    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.606873    5.743549   12.265793    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050424    6.597873   14.666915    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465268    9.029708   14.621656    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556216    6.566289   14.633725    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.950762    8.989692   14.633735    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685357    0.004787   16.992566    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938111    7.374981   16.981420    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876471    0.006040   16.961844    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.151655    7.369305   16.985464    ( 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 20:12:13  -186.166697  -2.38
iter:   2 20:15:31  -186.346975  -2.36  -2.20
iter:   3 20:18:50  -186.104914c -2.83  -2.33
iter:   4 20:22:07  -184.781388  -3.49  -2.23
iter:   5 20:25:25  -184.755061  -4.34  -2.92
iter:   6 20:28:45  -184.746050c -4.35  -3.05
iter:   7 20:32:08  -184.739951c -4.66  -3.14
iter:   8 20:35:28  -184.738025c -4.91  -3.33
iter:   9 20:38:43  -184.738147c -5.57  -3.42
iter:  10 20:42:00  -184.737601c -5.49  -3.48
iter:  11 20:45:18  -184.738947c -5.45  -3.49
iter:  12 20:48:41  -184.736793c -5.79  -3.58
iter:  13 20:52:00  -184.736673c -6.09  -3.78
iter:  14 20:55:16  -184.736432c -6.52  -3.80
iter:  15 20:58:32  -184.736759c -6.45  -3.89
iter:  16 21:01:53  -184.736031c -6.46  -3.86
iter:  17 21:05:12  -184.736362c -6.39  -3.99
iter:  18 21:08:35  -184.735902c -6.61  -3.98
iter:  19 21:11:58  -184.735987c -6.93  -4.18c
iter:  20 21:15:21  -184.735899c -6.71  -4.27c
iter:  21 21:18:45  -184.736030c -7.14  -4.41c
iter:  22 21:22:03  -184.735917c -7.52c -4.48c

Converged after 22 iterations.

Dipole moment: (-28.902914, -4.375387, -0.023244) |e|*Ang

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

Kinetic:       -340.606161
Potential:      +67.437715
External:        +0.000000
XC:             +94.514677
Entropy (-ST):   -3.425109
Local:           -4.369594
--------------------------
Free energy:   -186.448471
Extrapolated:  -184.735917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43678    1.37606
  0   476     -0.43118    1.35177
  0   477     -0.42474    1.32323
  0   478     -0.40750    1.24402

  1   475     -0.37099    1.06643
  1   476     -0.36049    1.01400
  1   477     -0.34848    0.95400
  1   478     -0.33386    0.88144


Fermi level: -0.35769

No gap

Forces in eV/Ang:
  0 Pd   -0.00493   -0.00265    0.01719
  1 Pd   -0.00468    0.03023   -0.00335
  2 Pd   -0.00720    0.00485    0.01562
  3 Pd   -0.01584    0.02402   -0.01092
  4 Pd    0.00800   -0.00870    0.01065
  5 Pd   -0.00949   -0.00740    0.01251
  6 Pd    0.00039    0.00084   -0.00341
  7 Pd    0.00365   -0.00020    0.02193
  8 Pd   -0.00685    0.04354    0.02011
  9 Au   -0.02627   -0.01054   -0.00016
 10 Pd    0.00616    0.00699    0.00405
 11 Pd    0.03198   -0.01433    0.01295
 12 Pd   -0.00743    0.00855    0.00779
 13 Pd   -0.00970   -0.01196    0.00890
 14 Au   -0.00426   -0.00709   -0.00176
 15 Pd   -0.00478   -0.00803    0.02397
 16 Au   -0.01026    0.00869   -0.02791
 17 Pd   -0.01078   -0.01267   -0.02407
 18 Pd   -0.01832    0.00112   -0.01635
 19 Pd   -0.01497    0.00818    0.02061
 20 Pd    0.00256    0.00262    0.05909
 21 Pd   -0.00295    0.01569    0.02674
 22 Pd    0.01018   -0.03607    0.03773
 23 Pd    0.02600    0.00572    0.01418
 24 Pd   -0.02091    0.00246    0.02055
 25 Pd   -0.01717   -0.00142    0.04920
 26 Pd    0.02393   -0.00988    0.02817
 27 Pd    0.03597   -0.02596    0.00902
 28 Au    0.00044    0.00869    0.00117
 29 Pd    0.01722   -0.00915    0.01305
 30 Au    0.00490    0.00845    0.02200
 31 Au    0.02207   -0.01449    0.02533
 32 Pd    0.00530   -0.03020   -0.01800
 33 Pd   -0.00164    0.02220   -0.00394
 34 Pd    0.00842   -0.02630   -0.02454
 35 Pd    0.03145   -0.00090    0.01082
 36 Pd    0.00533   -0.00409   -0.02487
 37 Pd    0.01422    0.00584   -0.02682
 38 Pd   -0.00864    0.02115   -0.00632
 39 Pd   -0.01151    0.00905    0.01015
 40 Pd    0.00673    0.01528   -0.00293
 41 Au   -0.02271   -0.00152    0.00583
 42 Au   -0.01353    0.00099    0.00699
 43 Au    0.02181    0.00956   -0.01289
 44 Pd   -0.00973   -0.01003   -0.02146
 45 Pd    0.00676    0.01428   -0.00461
 46 Pd    0.00715    0.01600   -0.02674
 47 Pd    0.00039    0.02408   -0.01797
 48 Pd    0.03394    0.02149    0.00874
 49 Pd    0.01907   -0.02640   -0.01860
 50 Pd    0.00475   -0.00282   -0.05203
 51 Au    0.01328   -0.00919   -0.03104
 52 Pd    0.00105   -0.00187   -0.00361
 53 Au   -0.00300   -0.00773   -0.03393
 54 Pd   -0.00875   -0.00335    0.01898
 55 Au   -0.02391   -0.00130   -0.00942
 56 Au    0.00284    0.00840   -0.00519
 57 Pd   -0.01101   -0.01591    0.00067
 58 Pd   -0.01820    0.00566   -0.01776
 59 Au   -0.00745   -0.01001    0.00320
 60 Pd    0.00110   -0.00190    0.01216
 61 Pd   -0.01075   -0.00530   -0.00145
 62 Pd   -0.00887   -0.00475   -0.00988
 63 Pd   -0.02927   -0.01268   -0.02797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701568    0.001438   10.016455    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114176    2.424838    9.976008    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550792    0.001857   10.013179    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.982849    2.434255    9.988444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385784    3.264393   12.296655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961143    0.819070   12.328210    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552731    3.248017   12.262028    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131491    0.810879   12.303983    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553629    1.609628   14.628519    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.977715    4.096070   14.627166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382436    1.617717   14.611282    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784506    4.100748   14.620594    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.220793    4.905713   16.980382    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818603    2.455172   16.912585    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.376778    4.897110   17.112914    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954730    2.460040   16.956221    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.572649    4.884052    9.816888    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.984575    7.396597    9.991977    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.409791    4.907800   10.001885    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801568    7.369761   10.020187    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208691    8.215260   12.324969    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779498    5.733524   12.325095    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385007    8.187160   12.311466    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.980657    5.735899   12.279394    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.388871    6.552425   14.645875    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814490    8.993424   14.645097    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.185586    6.573083   14.643789    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.622360    9.024518   14.647579    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.404917    0.000428   17.064412    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.630335    7.360950   16.986703    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.527005    0.022657   17.084112    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.788129    7.371184   17.086226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370976    0.029335    9.995883    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796487    2.450398    9.988421    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865263    0.027858    9.994985    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.271465    2.457929    9.979327    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699398    3.244043   12.262716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276641    0.819135   12.290347    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.194882    3.258804   12.288499    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791663    0.823852   12.312983    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187077    1.632742   14.604375    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.595713    4.091878   14.652757    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.711303    1.614838   14.644259    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.141000    4.090689   14.658520    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529038    4.929117   17.007830    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115308    2.468618   17.005032    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.695314    4.918108   17.017041    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268980    2.443634   16.987179    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197992    4.898030    9.965912    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608089    7.400115    9.959867    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681527    4.893070    9.926734    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.106464    7.408751    9.815725    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.535607    8.208517   12.277867    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.146471    5.735678   12.244703    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050508    8.231340   12.284612    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.606147    5.743732   12.262930    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.051299    6.596996   14.665037    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462954    9.027333   14.623583    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552941    6.565627   14.629645    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.949671    8.987612   14.634245    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685257    0.004240   16.997250    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.937445    7.373682   16.984245    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.876331    0.005487   16.961088    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148968    7.368074   16.984654    ( 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 21:27:04  -185.057722  -3.01
iter:   2 21:30:25  -185.770602  -2.97  -2.54
iter:   3 21:33:45  -185.055733  -3.23  -2.36
iter:   4 21:37:10  -184.748496  -4.06  -2.55
iter:   5 21:40:29  -184.746351c -4.77  -3.31
iter:   6 21:43:50  -184.742898c -5.10  -3.32
iter:   7 21:47:18  -184.741322c -5.20  -3.47
iter:   8 21:50:32  -184.741135c -5.67  -3.67
iter:   9 21:53:50  -184.741343c -6.06  -3.72
iter:  10 21:57:09  -184.740821c -6.09  -3.83
iter:  11 22:00:29  -184.741287c -5.89  -3.79
iter:  12 22:03:49  -184.740775c -6.57  -4.03c
iter:  13 22:07:06  -184.740846c -6.79  -4.09c
iter:  14 22:10:23  -184.740778c -6.93  -4.16c
iter:  15 22:13:42  -184.740774c -6.90  -4.31c
iter:  16 22:16:59  -184.740516c -7.10  -4.27c
iter:  17 22:20:20  -184.740632c -7.29  -4.48c
iter:  18 22:23:37  -184.740527c -7.39  -4.47c
iter:  19 22:26:58  -184.740591c -7.80c -4.67c

Converged after 19 iterations.

Dipole moment: (-28.928700, -4.402639, -0.020642) |e|*Ang

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

Kinetic:       -343.712084
Potential:      +69.995336
External:        +0.000000
XC:             +95.063620
Entropy (-ST):   -3.421936
Local:           -4.376496
--------------------------
Free energy:   -186.451559
Extrapolated:  -184.740591

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43888    1.37904
  0   476     -0.43274    1.35245
  0   477     -0.42544    1.32010
  0   478     -0.40891    1.24407

  1   475     -0.37228    1.06584
  1   476     -0.36201    1.01458
  1   477     -0.34965    0.95283
  1   478     -0.33519    0.88109


Fermi level: -0.35909

No gap

Forces in eV/Ang:
  0 Pd    0.00710   -0.01184    0.03235
  1 Pd    0.00321    0.01394    0.01325
  2 Pd   -0.00672   -0.00628    0.03876
  3 Pd   -0.00798    0.00528    0.01903
  4 Pd    0.00570    0.00080    0.00193
  5 Pd   -0.00437   -0.00031    0.00053
  6 Pd    0.01360   -0.01453    0.00202
  7 Pd    0.00296   -0.00815    0.01558
  8 Pd    0.00606   -0.00829   -0.00080
  9 Au    0.01927   -0.00898   -0.01459
 10 Pd    0.00354    0.00878   -0.00565
 11 Pd    0.00108   -0.00990   -0.00351
 12 Pd   -0.00535   -0.00274    0.00454
 13 Pd   -0.00376   -0.00943    0.02047
 14 Au   -0.00538   -0.00536   -0.03401
 15 Pd   -0.00041   -0.00185    0.02317
 16 Au    0.00117    0.00643    0.00931
 17 Pd    0.00486   -0.01106    0.00033
 18 Pd   -0.00726    0.00727    0.01034
 19 Pd   -0.00701    0.01308    0.03844
 20 Pd   -0.00816    0.00698    0.03181
 21 Pd   -0.00724    0.00165    0.01650
 22 Pd    0.00657   -0.00788    0.01026
 23 Pd    0.01960    0.00196    0.01772
 24 Pd    0.00096   -0.00640    0.00134
 25 Pd    0.00534    0.00523    0.01538
 26 Pd   -0.00361    0.00128    0.01251
 27 Pd   -0.00418    0.01241   -0.01192
 28 Au    0.00065    0.00509   -0.01695
 29 Pd    0.01835   -0.00307    0.00385
 30 Au    0.00467    0.00010   -0.01132
 31 Au    0.01265   -0.00629   -0.00107
 32 Pd   -0.00255   -0.01554    0.01477
 33 Pd    0.00148    0.01187    0.02442
 34 Pd    0.00383   -0.01373    0.00047
 35 Pd    0.01390   -0.00794    0.02022
 36 Pd   -0.00183   -0.00605   -0.00701
 37 Pd   -0.00342   -0.00533   -0.01825
 38 Pd   -0.01096   -0.00275   -0.00976
 39 Pd    0.00242    0.00186   -0.00743
 40 Pd   -0.01127   -0.00476   -0.00858
 41 Au   -0.00204   -0.00584   -0.01138
 42 Au   -0.00489    0.00225   -0.01327
 43 Au   -0.01616   -0.00421   -0.02726
 44 Pd   -0.00347   -0.00093   -0.02971
 45 Pd    0.00225    0.00833   -0.01883
 46 Pd    0.00687    0.00453   -0.03773
 47 Pd   -0.00310    0.01687   -0.01774
 48 Pd    0.00690    0.01978    0.01961
 49 Pd    0.00601   -0.00965    0.01401
 50 Pd   -0.00136   -0.00204   -0.02456
 51 Au    0.00806    0.00269    0.00693
 52 Pd    0.01480    0.01464    0.00619
 53 Au   -0.00238   -0.00343   -0.01041
 54 Pd   -0.00946    0.01575    0.00680
 55 Au   -0.01202    0.00033   -0.00960
 56 Au   -0.00515   -0.00453   -0.01807
 57 Pd    0.00904    0.01312   -0.01987
 58 Pd   -0.00136    0.01448   -0.02045
 59 Au   -0.01531    0.00561   -0.00667
 60 Pd   -0.00133   -0.00091   -0.00135
 61 Pd   -0.01535   -0.00497   -0.01519
 62 Pd   -0.01034   -0.00183   -0.01760
 63 Pd   -0.01509   -0.00573   -0.03126

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    56.738    56.738   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    329.790   329.790   1.1% |
Hamiltonian:                                35.306     0.147   0.0% |
 Atomic:                                     5.693     3.515   0.0% |
  XC Correction:                             2.178     2.178   0.0% |
 Calculate atomic Hamiltonians:             22.085    22.085   0.1% |
 Communicate:                                0.036     0.036   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.090     0.090   0.0% |
 XC 3D grid:                                 7.251     7.251   0.0% |
LCAO initialization:                       283.185     0.453   0.0% |
 LCAO eigensolver:                          13.287     0.004   0.0% |
  Calculate projections:                     0.230     0.230   0.0% |
  DenseAtomicCorrection:                     0.189     0.189   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           2.576     2.576   0.0% |
  Potential matrix:                         10.150    10.150   0.0% |
  Sum over cells:                            0.117     0.117   0.0% |
 LCAO to grid:                             266.415   266.415   0.9% |
 Set positions (LCAO WFS):                   3.031     0.724   0.0% |
  Basic WFS set positions:                   0.005     0.005   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.613     1.613   0.0% |
  ST tci:                                    0.560     0.560   0.0% |
  mktci:                                     0.129     0.129   0.0% |
PWDescriptor:                                0.716     0.716   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               29964.397  1133.308   3.7% ||
 Davidson:                               26221.652  6073.360  19.7% |-------|
  Apply H:                                1752.267  1723.480   5.6% |-|
   HMM T:                                   28.786    28.786   0.1% |
  Subspace diag:                          4144.148     0.050   0.0% |
   calc_h_matrix:                         2641.461   864.197   2.8% ||
    Apply H:                              1777.264  1747.470   5.7% |-|
     HMM T:                                 29.793    29.793   0.1% |
   diagonalize:                             75.275    75.275   0.2% |
   rotate_psi:                            1427.362  1427.362   4.6% |-|
  calc. matrices:                         9059.763  5567.922  18.1% |------|
   Apply H:                               3491.841  3433.423  11.2% |---|
    HMM T:                                  58.418    58.418   0.2% |
  diagonalize:                            2305.064  2305.064   7.5% |--|
  rotate_psi:                             2887.050  2887.050   9.4% |---|
 Density:                                 1607.823     0.010   0.0% |
  Atomic density matrices:                   3.789     3.789   0.0% |
  Mix:                                     645.926   645.926   2.1% ||
  Multipole moments:                         0.234     0.234   0.0% |
  Pseudo density:                          957.864   957.854   3.1% ||
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              897.281     3.497   0.0% |
  Atomic:                                  140.775    87.664   0.3% |
   XC Correction:                           53.112    53.112   0.2% |
  Calculate atomic Hamiltonians:           566.912   566.912   1.8% ||
  Communicate:                               2.633     2.633   0.0% |
  Poisson:                                   2.186     2.186   0.0% |
  XC 3D grid:                              181.278   181.278   0.6% |
 Orthonormalize:                           104.334     0.003   0.0% |
  calc_s_matrix:                            17.313    17.313   0.1% |
  inverse-cholesky:                          1.301     1.301   0.0% |
  projections:                              57.467    57.467   0.2% |
  rotate_psi_s:                             28.249    28.249   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     116.580   116.580   0.4% |
-------------------------------------------------------------------
Total:                                             30786.774 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 22:27:54 2023
