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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 18:25:18 2023
Arch:   x86_64
Pid:    91156
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 252.33 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Au     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 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Au    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 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 Pd     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 Au     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 Au     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 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 Au     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 Au     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:33:00  -241.900823
iter:   2 18:35:41  -225.110820  -1.29  -1.20
iter:   3 18:38:21  -227.273876  -1.40  -1.26
iter:   4 18:41:03  -226.466227  -1.00  -1.28
iter:   5 18:43:44  -206.098154  -0.76  -1.35
iter:   6 18:46:24  -195.874230  -1.83  -1.72
iter:   7 18:49:04  -189.577381  -1.83  -1.79
iter:   8 18:51:43  -188.503490  -2.45  -1.83
iter:   9 18:54:23  -189.201930  -2.05  -1.92
iter:  10 18:57:04  -186.740925  -2.48  -1.99
iter:  11 18:59:45  -186.560442  -3.03  -2.14
iter:  12 19:02:28  -186.457745c -3.34  -2.17
iter:  13 19:05:10  -186.241995c -3.03  -2.20
iter:  14 19:07:44  -186.200128c -3.15  -2.27
iter:  15 19:10:23  -186.127717c -3.35  -2.32
iter:  16 19:13:02  -186.153835c -3.53  -2.42
iter:  17 19:15:40  -186.113212c -3.80  -2.44
iter:  18 19:18:18  -186.081483c -3.85  -2.54
iter:  19 19:20:55  -186.078020c -4.00  -2.62
iter:  20 19:23:33  -186.070820c -3.91  -2.70
iter:  21 19:26:11  -186.053819c -4.34  -2.80
iter:  22 19:28:48  -186.050179c -4.45  -2.90
iter:  23 19:31:26  -186.066083c -4.70  -2.98
iter:  24 19:34:06  -186.041955c -4.61  -2.96
iter:  25 19:36:45  -186.039662c -4.79  -3.14
iter:  26 19:39:25  -186.037514c -4.93  -3.23
iter:  27 19:42:11  -186.034571c -5.14  -3.30
iter:  28 19:44:55  -186.032829c -5.32  -3.38
iter:  29 19:47:36  -186.037481c -5.27  -3.46
iter:  30 19:50:16  -186.030997c -5.40  -3.40
iter:  31 19:52:56  -186.030725c -5.86  -3.68
iter:  32 19:55:37  -186.030587c -6.28  -3.78
iter:  33 19:58:18  -186.030278c -6.33  -3.90
iter:  34 20:01:00  -186.030349c -6.57  -3.91
iter:  35 20:03:40  -186.030771c -6.35  -4.04c
iter:  36 20:06:20  -186.030241c -6.95  -4.00c
iter:  37 20:09:01  -186.030268c -7.30  -4.13c
iter:  38 20:11:40  -186.030322c -7.38  -4.18c
iter:  39 20:14:21  -186.030251c -7.24  -4.21c
iter:  40 20:16:55  -186.030393c -7.26  -4.30c
iter:  41 20:19:27  -186.030449c -7.50c -4.37c

Converged after 41 iterations.

Dipole moment: (-32.780603, -1.047329, 0.009709) |e|*Ang

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

Kinetic:       -315.486392
Potential:      +40.726511
External:        +0.000000
XC:             +94.973568
Entropy (-ST):   -3.584424
Local:           -4.451923
--------------------------
Free energy:   -187.822661
Extrapolated:  -186.030449

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46009    1.45568
  0   478     -0.44567    1.39673
  0   479     -0.43821    1.36484
  0   480     -0.43193    1.33729

  1   477     -0.38609    1.12124
  1   478     -0.37660    1.07427
  1   479     -0.36193    1.00104
  1   480     -0.35136    0.94821


Fermi level: -0.36172

No gap

Forces in eV/Ang:
  0 Pd   -0.07619   -0.02639   -0.06377
  1 Au    0.11615   -0.16691   -0.46581
  2 Pd   -0.09506    0.04866   -0.23626
  3 Pd    0.00304    0.10779   -0.08624
  4 Pd    0.07942    0.06339    0.24123
  5 Au   -0.01787    0.28309    0.25791
  6 Pd    0.03296    0.20502    0.30051
  7 Pd   -0.06835    0.06504    0.21004
  8 Pd   -0.07345    0.09170    0.07664
  9 Pd   -0.00570    0.02207   -0.05741
 10 Pd    0.08191    0.18907   -0.04417
 11 Pd    0.00429   -0.03980   -0.06875
 12 Pd    0.06713   -0.13471   -0.10132
 13 Pd    0.08659    0.13792   -0.08687
 14 Pd   -0.08078   -0.14251   -0.11429
 15 Pd   -0.07708    0.12251   -0.11827
 16 Pd    0.08489    0.11414    0.06971
 17 Pd   -0.22707    0.09171    0.06600
 18 Au   -0.10356   -0.18181   -0.42333
 19 Au   -0.00986    0.11699   -0.61578
 20 Au    0.00977   -0.13052    0.23970
 21 Pd    0.02251   -0.21671    0.37955
 22 Pd   -0.12625   -0.12291    0.09533
 23 Pd   -0.13741    0.02677    0.22421
 24 Pd   -0.05826   -0.27722   -0.22032
 25 Pd    0.20534    0.10788   -0.17514
 26 Pd    0.11208   -0.17713   -0.03261
 27 Pd   -0.03254   -0.07343    0.05481
 28 Au   -0.09726    0.18439    0.41470
 29 Pd   -0.07913   -0.13997   -0.03949
 30 Pd    0.07256    0.13831   -0.04801
 31 Au    0.12953   -0.18501    0.43491
 32 Au    0.14628   -0.05439   -0.61719
 33 Pd    0.14310    0.03869    0.04816
 34 Pd    0.06564   -0.05040   -0.02661
 35 Pd   -0.22208   -0.02623   -0.04556
 36 Pd   -0.03711    0.10076    0.37358
 37 Au   -0.02965    0.11654   -0.17564
 38 Pd   -0.08827    0.13968    0.13209
 39 Pd    0.11104    0.06512    0.20613
 40 Pd   -0.16639    0.25082    0.06862
 41 Pd   -0.01521    0.02039   -0.03883
 42 Pd    0.17184    0.33680   -0.03340
 43 Pd    0.00937   -0.02749   -0.08918
 44 Pd    0.08284   -0.11597   -0.10354
 45 Pd    0.07542    0.13470   -0.09600
 46 Pd   -0.08320   -0.14622   -0.11867
 47 Pd   -0.07998    0.15035   -0.08969
 48 Pd    0.08223   -0.15631    0.03780
 49 Pd    0.08770   -0.08580   -0.11079
 50 Au   -0.11816    0.18180   -0.42729
 51 Pd    0.13314    0.00582    0.08496
 52 Pd   -0.14443   -0.22954   -0.08527
 53 Pd    0.10504    0.10520    0.25734
 54 Pd    0.29298   -0.27341    0.26378
 55 Pd    0.01755   -0.10149    0.23234
 56 Pd   -0.09430   -0.10976   -0.22796
 57 Pd   -0.06127    0.04124   -0.33646
 58 Pd    0.02093   -0.23169   -0.20691
 59 Au   -0.16176   -0.19653   -0.06138
 60 Au    0.01417    0.25324    0.60917
 61 Pd   -0.08893   -0.22411    0.10376
 62 Pd   -0.01021    0.18050    0.08802
 63 Au    0.08785   -0.19369    0.45237

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.694653   -0.002639    9.993623    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.132651    2.440681    9.953419    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.530295    0.004866    9.976374    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958869    2.468151    9.991376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385271    3.282835   12.340955    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.956778    0.847433   12.342624    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.543096    3.296998   12.346883    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114201    0.825628   12.337837    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.532456    1.647418   14.641329    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957995    4.097827   14.627924    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385520    1.657155   14.629248    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796523    4.091640   14.626790    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221571    4.901273   16.940366    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804753    2.471164   16.941811    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369251    4.900493   16.939069    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.950857    2.469623   16.938670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548290    4.926158   10.006971    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.935858    7.381287   10.006600    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366973    4.896563    9.957667    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.795108    7.383815    9.938422    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.215835    8.178188   12.340803    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.798345    5.712197   12.354788    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364705    8.178949   12.326366    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944824    5.736545   12.339254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.371503    6.525270   14.611633    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816628    9.021152   14.616151    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.226067    6.535280   14.630405    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630369    9.003021   14.639146    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.367603    0.018439   16.991968    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.625710    7.358119   16.946548    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.547056    0.013831   16.945697    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.809047    7.353615   16.993989    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.391958   -0.005439    9.938281    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810403    2.461241   10.004816    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871307   -0.005040    9.997339    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.261300    2.454749    9.995444    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698560    3.286572   12.354190    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280543    0.830778   12.299269    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206031    3.290464   12.330041    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.807197    0.825636   12.337446    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.198220    1.663330   14.640527    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632102    4.097659   14.629782    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.719455    1.671928   14.630325    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121973    4.092871   14.624747    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.548085    4.903147   16.940143    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.128578    2.470842   16.940897    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.693952    4.900122   16.938631    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275509    2.472407   16.941529    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.223081    4.899113   10.003780    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.642393    7.363536    9.988921    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.690455    4.932924    9.957271    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134350    7.372698   10.008496    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.525357    8.168286   12.308306    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.131541    5.744388   12.342566    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.081685    8.163899   12.343210    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635378    5.723719   12.340067    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.042957    6.542017   14.610869    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465025    9.014488   14.600019    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.541894    6.529823   14.612975    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.942389    8.990711   14.627527    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.703689    0.025324   17.011414    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949672    7.349705   16.960873    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863722    0.018050   16.959300    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.129821    7.352747   16.995735    ( 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 20:24:00  -196.496640  -1.52
iter:   2 20:26:38  -208.035302  -1.48  -1.82
iter:   3 20:29:23  -190.236470  -1.89  -1.71
iter:   4 20:32:11  -187.600522  -2.64  -2.06
iter:   5 20:34:52  -186.669935  -3.11  -2.28
iter:   6 20:37:37  -186.480734  -3.48  -2.48
iter:   7 20:40:25  -186.385424c -3.53  -2.61
iter:   8 20:43:11  -186.350108c -3.94  -2.72
iter:   9 20:45:58  -186.332289c -3.83  -2.84
iter:  10 20:48:45  -186.324078c -4.16  -2.98
iter:  11 20:51:29  -186.329718c -4.80  -3.11
iter:  12 20:54:17  -186.320703c -5.09  -3.08
iter:  13 20:57:01  -186.319819c -5.11  -3.17
iter:  14 20:59:47  -186.317741c -4.86  -3.25
iter:  15 21:02:32  -186.317750c -5.09  -3.37
iter:  16 21:05:17  -186.317702c -5.60  -3.50
iter:  17 21:07:53  -186.318494c -5.66  -3.51
iter:  18 21:10:34  -186.317009c -5.64  -3.57
iter:  19 21:13:12  -186.316521c -5.54  -3.57
iter:  20 21:15:51  -186.315837c -6.05  -3.84
iter:  21 21:18:30  -186.315799c -6.37  -3.90
iter:  22 21:21:13  -186.315757c -6.52  -3.98
iter:  23 21:23:55  -186.316359c -6.22  -4.03c
iter:  24 21:26:35  -186.315697c -6.67  -3.98
iter:  25 21:29:14  -186.315881c -6.95  -4.15c
iter:  26 21:31:55  -186.315803c -7.30  -4.23c
iter:  27 21:34:35  -186.315922c -7.25  -4.26c
iter:  28 21:37:15  -186.315942c -7.25  -4.32c
iter:  29 21:39:55  -186.316111c -7.39  -4.39c
iter:  30 21:42:34  -186.315914c -7.49c -4.38c

Converged after 30 iterations.

Dipole moment: (-31.920624, -4.021333, 0.020507) |e|*Ang

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

Kinetic:       -334.235031
Potential:      +56.981632
External:        +0.000000
XC:             +97.154011
Entropy (-ST):   -3.586938
Local:           -4.423057
--------------------------
Free energy:   -188.109383
Extrapolated:  -186.315914

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46241    1.44456
  0   478     -0.44755    1.38303
  0   479     -0.43903    1.34608
  0   480     -0.42996    1.30558

  1   477     -0.38924    1.11157
  1   478     -0.38083    1.06988
  1   479     -0.36864    1.00904
  1   480     -0.35761    0.95393


Fermi level: -0.36683

No gap

Forces in eV/Ang:
  0 Pd   -0.01841   -0.02295   -0.00045
  1 Au   -0.03842    0.04940   -0.10923
  2 Pd    0.04652   -0.01994    0.01832
  3 Pd    0.02156   -0.01104    0.04617
  4 Pd    0.01255    0.09651   -0.03796
  5 Au    0.05921   -0.05781   -0.13799
  6 Pd   -0.05399    0.08450   -0.02103
  7 Pd   -0.00949    0.05832   -0.05584
  8 Pd    0.02337    0.05237    0.07719
  9 Pd    0.00321   -0.03918    0.00910
 10 Pd   -0.00668    0.02113    0.13182
 11 Pd    0.00645    0.00633    0.07056
 12 Pd    0.00332   -0.06980   -0.07679
 13 Pd   -0.00626    0.07662   -0.02460
 14 Pd   -0.00892   -0.06400   -0.10303
 15 Pd   -0.00654    0.05625   -0.08374
 16 Pd   -0.03534    0.02347    0.11235
 17 Pd   -0.02409    0.00062    0.05815
 18 Au    0.02510    0.04167   -0.10857
 19 Au   -0.01463   -0.05297   -0.19256
 20 Au    0.03134   -0.03562   -0.21369
 21 Pd   -0.05252   -0.01202   -0.12692
 22 Pd    0.00366   -0.08695   -0.07800
 23 Pd    0.05129   -0.04013   -0.09484
 24 Pd    0.05981   -0.02369    0.08387
 25 Pd   -0.09545   -0.00267    0.19243
 26 Pd   -0.03480   -0.06867    0.14053
 27 Pd    0.09303    0.01812    0.12123
 28 Au    0.03673    0.01811    0.14135
 29 Pd    0.04314   -0.05473   -0.05968
 30 Pd   -0.01918    0.03470   -0.03714
 31 Au   -0.04827   -0.00633    0.10516
 32 Au   -0.00760   -0.00080   -0.14639
 33 Pd    0.01970   -0.03113    0.10379
 34 Pd   -0.00696   -0.01982   -0.00217
 35 Pd   -0.00013    0.04770    0.01119
 36 Pd    0.03809    0.11019   -0.13341
 37 Au   -0.01633    0.00982    0.04566
 38 Pd    0.00500    0.03836    0.04199
 39 Pd   -0.02393   -0.00764   -0.07008
 40 Pd    0.05902    0.03156    0.01708
 41 Pd   -0.02987   -0.00524    0.01851
 42 Pd   -0.06050   -0.03524    0.10290
 43 Pd    0.01352    0.06320    0.03683
 44 Pd    0.00726   -0.05752   -0.09437
 45 Pd    0.02283    0.08706   -0.03140
 46 Pd   -0.00489   -0.04809   -0.12770
 47 Pd   -0.01273    0.04705   -0.06896
 48 Pd   -0.03964    0.01418    0.09819
 49 Pd    0.00800    0.03457    0.05804
 50 Au    0.05235   -0.04670   -0.10524
 51 Pd    0.01429   -0.01812    0.03564
 52 Pd    0.01360   -0.00204   -0.05396
 53 Pd   -0.04650   -0.09840   -0.06324
 54 Pd   -0.02807    0.04007   -0.08099
 55 Pd    0.05050   -0.06348   -0.07231
 56 Pd    0.04031   -0.02951    0.11244
 57 Pd   -0.06912   -0.01533    0.12612
 58 Pd   -0.08381   -0.05834    0.10243
 59 Au    0.05252    0.06682    0.13921
 60 Au    0.00424    0.01814    0.16769
 61 Pd    0.03337   -0.06137   -0.02319
 62 Pd   -0.03862    0.03335   -0.03557
 63 Au   -0.02071   -0.01242    0.09081

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691610   -0.005412    9.992628    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.130392    2.443325    9.935157    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.533709    0.003521    9.974762    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961151    2.468608    9.994884    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387755    3.293792   12.340604    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.962656    0.845644   12.332141    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537984    3.308815   12.349169    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112200    0.832647   12.335166    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.533788    1.654215   14.650479    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958243    4.094090   14.628014    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386045    1.662159   14.642270    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797256    4.091705   14.633090    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.222914    4.892027   16.930891    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.805392    2.481166   16.937967    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.367124    4.891733   16.926679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949032    2.477282   16.928222    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.545885    4.930291   10.019667    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.929981    7.382715   10.013616    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368038    4.898184    9.940106    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.793444    7.380058    9.909284    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.219233    8.172551   12.322193    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793230    5.707727   12.347262    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.363207    8.168099   12.319690    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.948103    5.732778   12.332747    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376843    6.518690   14.617059    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809776    9.022479   14.633514    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.224122    6.525520   14.644502    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.639539    9.003810   14.652541    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.369969    0.023061   17.012802    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.629010    7.350359   16.939768    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.546145    0.019489   16.941129    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.805964    7.350207   17.011369    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.393345   -0.006330    9.913913    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.814576    2.458586   10.016302    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871561   -0.007846    9.996718    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.257984    2.459309    9.995928    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.701961    3.299504   12.345902    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.278408    0.833530   12.301394    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205237    3.296521   12.336363    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.806365    0.825811   12.333239    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.201869    1.670334   14.643320    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.628777    4.097418   14.631126    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715733    1.673279   14.640506    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123516    4.099020   14.627242    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550070    4.895454   16.928812    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132069    2.481879   16.936212    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692207    4.892958   16.923616    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272999    2.479524   16.933039    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.220190    4.898260   10.014531    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.644528    7.365847    9.993296    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.694130    4.930781    9.939996    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137812    7.370905   10.013458    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524621    8.164661   12.301439    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.128277    5.735742   12.339831    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.083129    8.163992   12.338728    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.640879    5.715622   12.336018    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.045737    6.537322   14.619147    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.456942    9.013511   14.608103    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533509    6.520324   14.620527    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.945433    8.994722   14.641060    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.704339    0.030972   17.037874    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951811    7.340005   16.960010    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.859563    0.024194   16.956918    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.128979    7.348578   17.011885    ( 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 21:46:25  -189.386673  -2.27
iter:   2 21:49:05  -202.763464  -1.80  -2.10
iter:   3 21:51:44  -187.412590  -2.31  -1.76
iter:   4 21:54:22  -186.478724  -3.03  -2.40
iter:   5 21:57:02  -186.404695  -3.64  -2.84
iter:   6 21:59:40  -186.388575c -4.27  -2.99
iter:   7 22:02:20  -186.379225c -4.70  -3.10
iter:   8 22:04:59  -186.374057c -4.57  -3.21
iter:   9 22:07:37  -186.371551c -4.81  -3.34
iter:  10 22:10:18  -186.370860c -5.36  -3.50
iter:  11 22:12:59  -186.372715c -5.76  -3.58
iter:  12 22:15:39  -186.370989c -5.57  -3.53
iter:  13 22:18:18  -186.370536c -5.67  -3.63
iter:  14 22:20:56  -186.370511c -6.23  -3.83
iter:  15 22:23:31  -186.370400c -6.48  -3.88
iter:  16 22:26:08  -186.370171c -6.42  -3.91
iter:  17 22:28:46  -186.371643c -6.14  -3.99
iter:  18 22:31:26  -186.370071c -6.33  -3.86
iter:  19 22:34:06  -186.370013c -6.82  -4.10c
iter:  20 22:36:45  -186.370032c -6.97  -4.32c
iter:  21 22:39:25  -186.369999c -7.26  -4.36c
iter:  22 22:42:03  -186.369997c -7.25  -4.45c
iter:  23 22:44:40  -186.370164c -7.30  -4.57c
iter:  24 22:47:16  -186.370012c -7.79c -4.51c

Converged after 24 iterations.

Dipole moment: (-31.930265, -4.577328, 0.023313) |e|*Ang

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

Kinetic:       -335.677778
Potential:      +58.051413
External:        +0.000000
XC:             +97.520168
Entropy (-ST):   -3.585541
Local:           -4.471046
--------------------------
Free energy:   -188.162783
Extrapolated:  -186.370012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46537    1.43824
  0   478     -0.45345    1.38888
  0   479     -0.44296    1.34345
  0   480     -0.43109    1.29010

  1   477     -0.39412    1.11332
  1   478     -0.38614    1.07380
  1   479     -0.37091    0.99779
  1   480     -0.36120    0.94924


Fermi level: -0.37136

No gap

Forces in eV/Ang:
  0 Pd    0.00308   -0.00289    0.01182
  1 Au   -0.01521    0.01656   -0.05264
  2 Pd    0.01861   -0.00433    0.00674
  3 Pd    0.00553   -0.00053    0.03888
  4 Pd   -0.02278    0.01480   -0.03068
  5 Au    0.02393   -0.03405   -0.02514
  6 Pd   -0.01890   -0.04632   -0.04489
  7 Pd    0.01539    0.02046   -0.01979
  8 Pd    0.01514   -0.01773   -0.06340
  9 Pd    0.01231   -0.00507   -0.06570
 10 Pd   -0.00345   -0.03931    0.02082
 11 Pd   -0.00982    0.00619   -0.01351
 12 Pd   -0.01430   -0.00436    0.02390
 13 Pd   -0.01588    0.01121    0.04199
 14 Pd    0.00720   -0.01400   -0.01975
 15 Pd    0.01370   -0.00376    0.01803
 16 Pd   -0.01382   -0.01325    0.03360
 17 Pd    0.02533   -0.01864   -0.01387
 18 Au    0.00653    0.02769   -0.08758
 19 Au   -0.01123   -0.02691   -0.12361
 20 Au   -0.03907   -0.00738    0.00772
 21 Pd   -0.00871    0.06678   -0.10594
 22 Pd    0.05286   -0.01204   -0.00838
 23 Pd    0.04376   -0.00983   -0.03025
 24 Pd    0.01986    0.04390    0.04141
 25 Pd   -0.02912   -0.03584    0.05938
 26 Pd   -0.03928    0.05262   -0.01170
 27 Pd    0.00323    0.01584   -0.00599
 28 Au    0.02101    0.00094    0.11276
 29 Pd    0.02485   -0.01395    0.00177
 30 Pd   -0.01237    0.00263    0.01383
 31 Au   -0.02600    0.00925    0.07959
 32 Au   -0.00545    0.00414   -0.08881
 33 Pd   -0.00821   -0.02055    0.06508
 34 Pd   -0.00567    0.00673   -0.01738
 35 Pd    0.02462    0.02241    0.01338
 36 Pd    0.02046   -0.00289   -0.10628
 37 Au    0.01939   -0.00788    0.06688
 38 Pd    0.02364   -0.01098    0.04170
 39 Pd   -0.04311   -0.02001   -0.01985
 40 Pd    0.02429   -0.04461   -0.03029
 41 Pd    0.01718   -0.00872   -0.06123
 42 Pd   -0.02907   -0.04543    0.02907
 43 Pd   -0.02735   -0.00210   -0.02140
 44 Pd   -0.00677   -0.00015   -0.00650
 45 Pd   -0.01234    0.02739    0.02613
 46 Pd    0.01111   -0.01213   -0.03705
 47 Pd    0.01236   -0.01478    0.01066
 48 Pd   -0.01754    0.03380    0.04516
 49 Pd    0.01458    0.00259    0.00773
 50 Au    0.01611   -0.01771   -0.09001
 51 Pd   -0.02974   -0.01513   -0.01362
 52 Pd    0.02565    0.02661    0.09590
 53 Pd   -0.05349   -0.01105   -0.04287
 54 Pd   -0.04313    0.04900   -0.04209
 55 Pd    0.02019    0.01467   -0.03690
 56 Pd    0.02086    0.02068    0.03740
 57 Pd   -0.00002   -0.01143    0.10393
 58 Pd   -0.01541    0.05250    0.03907
 59 Au    0.02026    0.00739    0.04859
 60 Au   -0.01308    0.00033    0.11892
 61 Pd    0.01878   -0.01036   -0.01081
 62 Pd   -0.01860    0.00123   -0.01198
 63 Au   -0.00325    0.01103    0.06431

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690540   -0.006909    9.993527    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128238    2.445489    9.918935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536847    0.002764    9.973717    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962702    2.469339   10.000888    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385952    3.299922   12.337730    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967825    0.842071   12.326688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.533855    3.307708   12.345598    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.113219    0.838227   12.332810    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535874    1.654643   14.645352    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959981    4.092259   14.618689    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386243    1.659605   14.649278    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796184    4.092337   14.632960    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221812    4.887479   16.930342    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803952    2.486927   16.941898    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366904    4.885982   16.919077    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949828    2.480102   16.926436    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543684    4.930564   10.029003    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.930093    7.381196   10.014492    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368671    4.901436    9.919587    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.791279    7.375798    9.878736    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.215087    8.168841   12.318379    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790436    5.714063   12.332465    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369188    8.162026   12.316849    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954388    5.730313   12.327741    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.381028    6.520807   14.623253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.804695    9.018664   14.646495    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.218751    6.528357   14.647486    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642897    9.005808   14.656594    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.373067    0.025868   17.037833    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633061    7.344969   16.937473    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.544575    0.022601   16.941187    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.802133    7.349205   17.030801    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.393949   -0.006392    9.889747    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.815728    2.455100   10.029415    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871265   -0.008178    9.993963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.258898    2.463772    9.997652    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.705697    3.304103   12.330763    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.280163    0.834086   12.310229    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207678    3.297912   12.345022    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.800840    0.823519   12.330330    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.205437    1.668104   14.640527    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629912    4.096264   14.622951    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711518    1.669537   14.647746    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.120345    4.100654   14.624617    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550314    4.892123   16.923451    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.132015    2.490193   16.937627    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692638    4.887982   16.912724    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273361    2.480818   16.931080    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.217298    4.901665   10.024600    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647780    7.366469    9.995173    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696874    4.928720    9.919217    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135711    7.368256   10.013786    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.527020    8.165698   12.311747    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.120466    5.731926   12.334574    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.079468    8.169096   12.333024    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.645620    5.714275   12.330983    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.048973    6.537904   14.625712    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.453827    9.011860   14.623073    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.528676    6.522905   14.627202    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948271    8.995914   14.651946    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.702851    0.034459   17.066830    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954577    7.333942   16.958859    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.855539    0.027535   16.954996    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.128776    7.347510   17.028909    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:51:06  -186.787896  -2.67
iter:   2 22:53:45  -187.729896  -2.84  -2.52
iter:   3 22:56:24  -186.735775  -3.10  -2.28
iter:   4 22:59:03  -186.410988  -4.06  -2.58
iter:   5 23:01:41  -186.405098c -4.62  -3.18
iter:   6 23:04:19  -186.401115c -4.81  -3.25
iter:   7 23:06:58  -186.399310c -4.99  -3.35
iter:   8 23:09:34  -186.397844c -5.23  -3.50
iter:   9 23:12:11  -186.397697c -5.72  -3.60
iter:  10 23:14:48  -186.400018c -5.77  -3.65
iter:  11 23:17:23  -186.397232c -5.73  -3.58
iter:  12 23:20:01  -186.397122c -6.07  -3.70
iter:  13 23:22:36  -186.397158c -6.25  -3.92
iter:  14 23:25:12  -186.397017c -6.51  -3.95
iter:  15 23:27:51  -186.397094c -6.67  -4.05c
iter:  16 23:30:27  -186.397460c -6.67  -4.07c
iter:  17 23:32:59  -186.396998c -6.85  -4.09c
iter:  18 23:35:32  -186.397105c -6.87  -4.19c
iter:  19 23:38:11  -186.397075c -7.25  -4.35c
iter:  20 23:40:49  -186.397003c -7.28  -4.44c
iter:  21 23:43:28  -186.396994c -7.42c -4.51c

Converged after 21 iterations.

Dipole moment: (-32.749313, -5.198884, 0.024398) |e|*Ang

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

Kinetic:       -339.370523
Potential:      +61.088981
External:        +0.000000
XC:             +98.156790
Entropy (-ST):   -3.579391
Local:           -4.482546
--------------------------
Free energy:   -188.186689
Extrapolated:  -186.396994

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46920    1.43704
  0   478     -0.45968    1.39776
  0   479     -0.44712    1.34360
  0   480     -0.43439    1.28630

  1   477     -0.39909    1.11748
  1   478     -0.39000    1.07246
  1   479     -0.37291    0.98711
  1   480     -0.36467    0.94599


Fermi level: -0.37548

No gap

Forces in eV/Ang:
  0 Pd    0.01208    0.00589    0.02856
  1 Au    0.01183   -0.02335   -0.02642
  2 Pd   -0.01131   -0.00519    0.00305
  3 Pd   -0.00365    0.00603    0.00584
  4 Pd   -0.00505   -0.01285   -0.02293
  5 Au   -0.00321   -0.02742    0.00611
  6 Pd   -0.00285   -0.06343   -0.03580
  7 Pd    0.01548   -0.01953   -0.00216
  8 Pd   -0.01382   -0.03323   -0.05092
  9 Pd   -0.01565    0.01896   -0.04927
 10 Pd    0.00817   -0.04992   -0.00988
 11 Pd    0.00346    0.00851   -0.05375
 12 Pd   -0.00535    0.03234    0.02306
 13 Pd   -0.00048   -0.03084    0.03759
 14 Pd    0.00330    0.01520    0.01350
 15 Pd    0.00042   -0.03058    0.02689
 16 Pd    0.00878   -0.01872   -0.01581
 17 Pd    0.00877   -0.00346   -0.01049
 18 Au   -0.01085   -0.01595   -0.05299
 19 Au    0.01542    0.03179   -0.05945
 20 Au   -0.04148    0.02828    0.03403
 21 Pd    0.00436    0.03560   -0.04148
 22 Pd    0.02944    0.04349    0.00851
 23 Pd   -0.00506    0.02237    0.01248
 24 Pd   -0.00435    0.03438   -0.00728
 25 Pd    0.00094   -0.00395    0.01766
 26 Pd   -0.01369    0.04645   -0.03320
 27 Pd   -0.02273    0.01374   -0.01054
 28 Au   -0.01935   -0.01057    0.05294
 29 Pd   -0.00979    0.01687    0.02148
 30 Pd   -0.00065   -0.00540    0.01926
 31 Au    0.01385    0.01066    0.04375
 32 Au   -0.00159    0.00563   -0.04146
 33 Pd   -0.01219    0.01235    0.02897
 34 Pd    0.00885    0.00112    0.02473
 35 Pd    0.01095   -0.00916    0.01969
 36 Pd    0.00686   -0.05388   -0.05517
 37 Au    0.01598   -0.03206   -0.00028
 38 Pd    0.00126   -0.01833    0.01070
 39 Pd   -0.01010   -0.03656    0.01387
 40 Pd   -0.03095   -0.03678    0.00041
 41 Pd    0.01146    0.01100   -0.04443
 42 Pd    0.03220   -0.03662    0.00419
 43 Pd   -0.00497   -0.03819   -0.06184
 44 Pd    0.00039    0.02291    0.01057
 45 Pd   -0.00734   -0.02996    0.01740
 46 Pd    0.00105    0.01123    0.01097
 47 Pd    0.00368   -0.02645    0.02882
 48 Pd    0.00928    0.01047   -0.00367
 49 Pd   -0.00609   -0.00735   -0.02019
 50 Au   -0.01874    0.00826   -0.06491
 51 Pd   -0.00705    0.00896   -0.00186
 52 Pd    0.00823    0.01076    0.07215
 53 Pd   -0.00549    0.05356   -0.00333
 54 Pd   -0.00678    0.03129    0.00585
 55 Pd    0.00268    0.04830   -0.00767
 56 Pd   -0.00562    0.04661   -0.02628
 57 Pd    0.00140   -0.00312    0.05190
 58 Pd    0.01612    0.03753   -0.01593
 59 Au    0.02909   -0.01345    0.01806
 60 Au   -0.00946   -0.00868    0.05581
 61 Pd   -0.00523    0.01583    0.02461
 62 Pd    0.00439   -0.00736    0.02753
 63 Au    0.01138    0.00867    0.04597

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.691279   -0.007163    9.997696    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.128630    2.443600    9.906425    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537078    0.001409    9.973705    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.963193    2.470410   10.004401    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.385269    3.302528   12.333278    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.970337    0.836366   12.323077    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.530945    3.301086   12.339712    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.115290    0.838712   12.330929    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.534895    1.651628   14.638854    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958291    4.093489   14.609080    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387517    1.652793   14.653202    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796562    4.093796   14.626889    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.221006    4.888631   16.931189    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803548    2.486521   16.947513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.366860    4.884466   16.915840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.949729    2.478326   16.927255    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.543621    4.928883   10.032523    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.930130    7.380538   10.014952    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367675    4.900670    9.902187    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.792472    7.378080    9.854843    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.208822    8.170561   12.317181    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.788946    5.720048   12.320019    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.374850    8.163927   12.315464    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956413    5.731843   12.326223    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383005    6.524959   14.625571    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.801430    9.017248   14.657302    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214659    6.533523   14.647193    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.642954    9.008623   14.659582    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.371869    0.026119   17.057338    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633721    7.344047   16.938223    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.543730    0.023995   16.942854    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.802118    7.349784   17.046509    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.394086   -0.005770    9.871450    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.815211    2.455175   10.040140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.872447   -0.008774    9.996611    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260121    2.464903   10.001138    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.708640    3.300851   12.316067    ( 0.0000,  0.0000,  0.0000)
  37 Au     2.282438    0.830215   12.313403    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208437    3.297066   12.350462    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.797505    0.817598   12.330207    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.203107    1.663713   14.640442    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.631044    4.097436   14.614660    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.713822    1.663207   14.653018    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.119125    4.097229   14.615732    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.550856    4.892639   16.920682    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.131755    2.490898   16.939431    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.692553    4.886526   16.907533    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273437    2.479038   16.932597    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.216992    4.904075   10.029606    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648269    7.366271    9.994038    ( 0.0000,  0.0000,  0.0000)
  50 Au     3.696020    4.928583    9.900111    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.134848    7.368335   10.014786    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.528844    8.166857   12.323341    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.116537    5.736224   12.331642    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.077518    8.175343   12.330831    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.648721    5.718875   12.327182    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.049888    6.543681   14.626143    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.451156    9.010654   14.637160    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.527470    6.526844   14.628942    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.954199    8.995554   14.661120    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.701226    0.035360   17.089076    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955246    7.332277   16.961737    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.853988    0.028790   16.957707    ( 0.0000,  0.0000,  0.0000)
  63 Au     5.130043    7.347600   17.043927    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:47:15  -186.640195  -2.86
iter:   2 23:49:52  -187.284879  -3.04  -2.61
iter:   3 23:52:31  -186.613295  -3.31  -2.38
iter:   4 23:54:55  -186.417177  -4.20  -2.66
iter:   5 23:57:32  -186.414881c -4.82  -3.26
iter:   6 00:00:05  -186.412293c -5.15  -3.31
iter:   7 00:02:41  -186.410963c -5.01  -3.43
iter:   8 00:05:19  -186.410450c -5.60  -3.63
iter:   9 00:07:57  -186.413234c -5.68  -3.68
iter:  10 00:10:34  -186.410331c -5.90  -3.58
iter:  11 00:13:08  -186.410288c -5.70  -3.79
iter:  12 00:15:45  -186.410110c -6.39  -4.05c
iter:  13 00:18:21  -186.410211c -6.77  -4.12c
iter:  14 00:20:59  -186.409817c -6.58  -4.15c
iter:  15 00:23:35  -186.410170c -6.68  -4.31c
iter:  16 00:26:14  -186.409832c -7.00  -4.21c
iter:  17 00:28:44  -186.409834c -7.26  -4.47c
iter:  18 00:31:25  -186.409824c -7.66c -4.65c

Converged after 18 iterations.

Dipole moment: (-32.823975, -5.619729, 0.024509) |e|*Ang

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

Kinetic:       -342.655248
Potential:      +63.769856
External:        +0.000000
XC:             +98.741262
Entropy (-ST):   -3.573110
Local:           -4.479139
--------------------------
Free energy:   -188.196378
Extrapolated:  -186.409824

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47257    1.43829
  0   478     -0.46444    1.40485
  0   479     -0.45109    1.34761
  0   480     -0.43774    1.28761

  1   477     -0.40277    1.12052
  1   478     -0.39280    1.07111
  1   479     -0.37465    0.98050
  1   480     -0.36760    0.94528


Fermi level: -0.37855

No gap

Forces in eV/Ang:
  0 Pd    0.00987    0.00598    0.00772
  1 Au    0.01366   -0.01998   -0.01347
  2 Pd   -0.00789    0.00086   -0.01087
  3 Pd   -0.00587   -0.00911   -0.01881
  4 Pd   -0.00379   -0.02858    0.00317
  5 Au    0.00103    0.00340    0.01464
  6 Pd    0.01588   -0.02900   -0.02724
  7 Pd    0.00324   -0.02936    0.00859
  8 Pd    0.00417   -0.01908   -0.00837
  9 Pd   -0.00819   -0.00091    0.00098
 10 Pd   -0.00551   -0.00533   -0.02000
 11 Pd   -0.00583   -0.00032   -0.02371
 12 Pd   -0.00181    0.02260   -0.00887
 13 Pd    0.00198   -0.02559    0.00365
 14 Pd    0.00637    0.01474    0.00055
 15 Pd   -0.00356   -0.01735   -0.00359
 16 Pd    0.00176   -0.01030   -0.03185
 17 Pd    0.00903    0.00153    0.00500
 18 Au   -0.00298    0.00199   -0.00851
 19 Au    0.00443    0.02181   -0.00431
 20 Au   -0.01045    0.01671    0.03471
 21 Pd    0.00146    0.00520    0.00015
 22 Pd   -0.00344    0.03608    0.01337
 23 Pd   -0.01879    0.02110    0.00729
 24 Pd   -0.00542    0.00355   -0.02411
 25 Pd    0.02612    0.00463   -0.00747
 26 Pd    0.00425    0.02120   -0.03031
 27 Pd   -0.03231    0.00537   -0.00685
 28 Au   -0.02499   -0.01562    0.01075
 29 Pd   -0.01423    0.02663    0.02045
 30 Pd    0.00070   -0.00678    0.02298
 31 Au    0.01628    0.00461    0.00657
 32 Au    0.00246    0.00569    0.00294
 33 Pd   -0.00157    0.01487   -0.00706
 34 Pd    0.00112   -0.00204    0.03503
 35 Pd   -0.00476   -0.02262    0.00879
 36 Pd   -0.01533   -0.03465   -0.00114
 37 Au   -0.00615   -0.01126    0.01328
 38 Pd    0.00232   -0.02064   -0.01515
 39 Pd    0.01559   -0.02093    0.02784
 40 Pd   -0.01797   -0.01417    0.01593
 41 Pd    0.01570    0.00019   -0.00412
 42 Pd    0.01426   -0.00176   -0.01819
 43 Pd   -0.00451   -0.02236   -0.04077
 44 Pd   -0.00381    0.01179   -0.00673
 45 Pd   -0.00048   -0.03708   -0.00508
 46 Pd    0.00122    0.01706    0.00291
 47 Pd   -0.00519   -0.00704    0.00606
 48 Pd    0.00965   -0.00637   -0.03003
 49 Pd   -0.01108    0.00088   -0.02016
 50 Au   -0.00946    0.01169   -0.01531
 51 Pd    0.00652    0.01973    0.01131
 52 Pd    0.00079    0.00661    0.02569
 53 Pd    0.01473    0.03137   -0.00025
 54 Pd    0.00450    0.01288    0.01975
 55 Pd   -0.00582    0.03320    0.00133
 56 Pd   -0.01273    0.02547   -0.02440
 57 Pd    0.01659   -0.00136    0.01375
 58 Pd    0.01495    0.01090   -0.01007
 59 Au   -0.00045   -0.00003    0.00278
 60 Au   -0.00251   -0.01401    0.01458
 61 Pd   -0.00612    0.02403    0.03625
 62 Pd    0.01183   -0.01108    0.04325
 63 Au    0.00214   -0.00055    0.01093

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.127    54.127   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    222.168   222.168   1.0% |
Hamiltonian:                                30.169     0.108   0.0% |
 Atomic:                                     6.772     5.241   0.0% |
  XC Correction:                             1.531     1.531   0.0% |
 Calculate atomic Hamiltonians:             17.791    17.791   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.405     5.405   0.0% |
LCAO initialization:                       277.422     0.403   0.0% |
 LCAO eigensolver:                          13.000     0.006   0.0% |
  Calculate projections:                     0.191     0.191   0.0% |
  DenseAtomicCorrection:                     0.114     0.114   0.0% |
  Distribute overlap matrix:                 1.021     1.021   0.0% |
  Orbital Layouts:                           2.808     2.808   0.0% |
  Potential matrix:                          8.767     8.767   0.0% |
  Sum over cells:                            0.092     0.092   0.0% |
 LCAO to grid:                             261.306   261.306   1.2% |
 Set positions (LCAO WFS):                   2.713     0.826   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.372     1.372   0.0% |
  ST tci:                                    0.416     0.416   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                1.141     1.141   0.0% |
Redistribute:                                0.058     0.058   0.0% |
SCF-cycle:                               21347.544   699.695   3.2% ||
 Davidson:                               18471.912  3569.771  16.2% |-----|
  Apply H:                                1624.042  1594.164   7.2% |--|
   HMM T:                                   29.879    29.879   0.1% |
  Subspace diag:                          2962.769     0.040   0.0% |
   calc_h_matrix:                         2100.063   519.515   2.4% ||
    Apply H:                              1580.548  1550.257   7.0% |--|
     HMM T:                                 30.291    30.291   0.1% |
   diagonalize:                            106.767   106.767   0.5% |
   rotate_psi:                             755.899   755.899   3.4% ||
  calc. matrices:                         6725.978  3508.106  15.9% |-----|
   Apply H:                               3217.872  3157.889  14.3% |-----|
    HMM T:                                  59.983    59.983   0.3% |
  diagonalize:                            2207.720  2207.720  10.0% |---|
  rotate_psi:                             1381.632  1381.632   6.3% |--|
 Density:                                 1431.542     0.009   0.0% |
  Atomic density matrices:                   3.482     3.482   0.0% |
  Mix:                                     562.681   562.681   2.6% ||
  Multipole moments:                         0.180     0.180   0.0% |
  Pseudo density:                          865.190   865.181   3.9% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              686.448     3.039   0.0% |
  Atomic:                                   88.931    48.941   0.2% |
   XC Correction:                           39.989    39.989   0.2% |
  Calculate atomic Hamiltonians:           454.719   454.719   2.1% ||
  Communicate:                               0.295     0.295   0.0% |
  Poisson:                                   1.629     1.629   0.0% |
  XC 3D grid:                              137.836   137.836   0.6% |
 Orthonormalize:                            57.948     0.003   0.0% |
  calc_s_matrix:                             9.496     9.496   0.0% |
  inverse-cholesky:                          1.553     1.553   0.0% |
  projections:                              32.539    32.539   0.1% |
  rotate_psi_s:                             14.358    14.358   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      80.863    80.863   0.4% |
-------------------------------------------------------------------
Total:                                             22013.495 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 00:32:12 2023
