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

User:   lacmarco@node436.cluster
Date:   Mon Mar 27 18:49:25 2023
Arch:   x86_64
Pid:    2011
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Au as LCAO basis

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

  Using partial waves for Pd as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.61 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

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

Positions:
   0 Au     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 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 Au    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 Pd    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 Au     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Au    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 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 Au     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 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 Au     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 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 18:57:51  -240.610794
iter:   2 19:01:02  -224.446992  -1.30  -1.20
iter:   3 19:04:20  -234.307021  -1.35  -1.26
iter:   4 19:07:34  -215.120823  -1.10  -1.26
iter:   5 19:10:45  -203.588834  -0.74  -1.38
iter:   6 19:13:56  -194.055310  -1.86  -1.72
iter:   7 19:17:07  -188.824022  -1.90  -1.80
iter:   8 19:20:22  -187.720554  -2.45  -1.84
iter:   9 19:23:32  -188.364247  -2.18  -1.92
iter:  10 19:26:43  -186.146302  -2.38  -1.99
iter:  11 19:29:53  -185.902175  -3.05  -2.13
iter:  12 19:33:07  -185.773991c -3.18  -2.16
iter:  13 19:36:21  -185.594190c -3.07  -2.21
iter:  14 19:39:45  -185.682121c -3.12  -2.30
iter:  15 19:43:07  -185.746385c -3.17  -2.36
iter:  16 19:46:30  -185.471539c -3.58  -2.38
iter:  17 19:49:51  -185.442816c -3.71  -2.53
iter:  18 19:53:13  -185.413596c -4.12  -2.64
iter:  19 19:56:24  -185.396018c -4.17  -2.73
iter:  20 19:59:08  -185.386929c -4.24  -2.86
iter:  21 20:01:52  -185.386722c -4.47  -2.95
iter:  22 20:04:42  -185.377765c -4.71  -3.00
iter:  23 20:07:32  -185.368640c -4.54  -3.08
iter:  24 20:10:25  -185.365819c -4.89  -3.28
iter:  25 20:13:39  -185.364807c -5.11  -3.37
iter:  26 20:16:58  -185.363911c -5.89  -3.44
iter:  27 20:20:20  -185.365289c -5.82  -3.48
iter:  28 20:23:38  -185.363921c -5.54  -3.47
iter:  29 20:26:56  -185.364384c -5.85  -3.56
iter:  30 20:30:15  -185.364010c -6.08  -3.64
iter:  31 20:33:34  -185.364563c -6.33  -3.72
iter:  32 20:36:55  -185.364201c -6.41  -3.77
iter:  33 20:40:14  -185.364556c -6.64  -3.89
iter:  34 20:43:32  -185.364313c -6.72  -4.00c
iter:  35 20:46:49  -185.364447c -6.95  -4.06c
iter:  36 20:50:09  -185.364102c -6.58  -4.16c
iter:  37 20:53:30  -185.364302c -6.94  -4.28c
iter:  38 20:56:51  -185.364016c -7.10  -4.37c
iter:  39 21:00:09  -185.364058c -7.70c -4.49c

Converged after 39 iterations.

Dipole moment: (-33.131081, -1.244647, 0.017630) |e|*Ang

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

Kinetic:       -314.730349
Potential:      +41.637216
External:        +0.000000
XC:             +93.945032
Entropy (-ST):   -3.538757
Local:           -4.446579
--------------------------
Free energy:   -187.133437
Extrapolated:  -185.364058

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45010    1.43561
  0   478     -0.44230    1.40349
  0   479     -0.42285    1.31903
  0   480     -0.41620    1.28884

  1   477     -0.39028    1.16614
  1   478     -0.37479    1.09002
  1   479     -0.36860    1.05923
  1   480     -0.35189    0.97575


Fermi level: -0.35674

No gap

Forces in eV/Ang:
  0 Au   -0.03046   -0.23913   -0.60518
  1 Pd    0.07870    0.18403   -0.11039
  2 Pd    0.01251   -0.16764   -0.08096
  3 Au   -0.09223    0.19490   -0.45537
  4 Pd    0.02775    0.26360    0.23490
  5 Pd   -0.11149    0.02415    0.21342
  6 Pd    0.16656   -0.01449    0.04785
  7 Au    0.14383    0.05501    0.23675
  8 Pd    0.02624    0.05188    0.10951
  9 Pd    0.29373   -0.16355   -0.03882
 10 Pd    0.02540    0.32220   -0.06265
 11 Pd   -0.00583    0.02886   -0.02448
 12 Pd   -0.14957    0.00499   -0.09198
 13 Pd    0.08377    0.13889   -0.09892
 14 Pd    0.03087   -0.01962   -0.10394
 15 Pd   -0.05828    0.15081   -0.05117
 16 Pd    0.08492   -0.04875   -0.05636
 17 Pd    0.08666   -0.10338    0.07106
 18 Pd    0.08247    0.12189    0.10857
 19 Pd    0.05809   -0.13589    0.10572
 20 Pd    0.01201   -0.23500   -0.05155
 21 Pd    0.00108   -0.00009    0.08444
 22 Pd   -0.07359   -0.27546    0.21115
 23 Pd    0.29385   -0.01923   -0.07522
 24 Pd    0.17853   -0.00170   -0.05116
 25 Pd   -0.18637   -0.07886    0.08215
 26 Pd   -0.11131   -0.14902   -0.10179
 27 Au   -0.15673   -0.11179   -0.17359
 28 Au    0.12957    0.06251    0.60363
 29 Pd   -0.14640   -0.10010    0.07899
 30 Pd   -0.23190    0.05181    0.03230
 31 Pd   -0.02411   -0.03386   -0.10082
 32 Au   -0.13212   -0.07154   -0.62045
 33 Pd    0.07681    0.21677   -0.08327
 34 Pd    0.08871   -0.03573   -0.13101
 35 Au   -0.10290    0.19306   -0.46765
 36 Pd   -0.15642    0.04218    0.09033
 37 Pd   -0.12457   -0.08244    0.38391
 38 Pd   -0.02753    0.22793    0.22219
 39 Au    0.17777    0.09385    0.27197
 40 Pd    0.09884    0.05911    0.09414
 41 Pd   -0.32150   -0.06610   -0.19530
 42 Pd   -0.13951   -0.13621    0.08719
 43 Au    0.04296   -0.41829    0.01886
 44 Pd    0.22218   -0.05334    0.18646
 45 Pd    0.08247   -0.22634    0.04409
 46 Au   -0.13861    0.07309    0.61763
 47 Pd   -0.10262   -0.12729   -0.07499
 48 Pd   -0.06166    0.10490    0.11661
 49 Pd   -0.24835   -0.10393    0.07292
 50 Pd   -0.09786   -0.05874   -0.05299
 51 Au    0.11775   -0.04643   -0.60997
 52 Pd    0.29663    0.13023    0.09676
 53 Au   -0.11680   -0.10091   -0.17316
 54 Pd   -0.22123   -0.08877    0.19256
 55 Pd   -0.22463   -0.00017    0.06605
 56 Pd   -0.27629    0.14291   -0.05823
 57 Pd    0.20069    0.03946   -0.05398
 58 Au    0.25448    0.29045    0.18810
 59 Pd    0.08646    0.11409    0.00896
 60 Pd    0.00002    0.00403   -0.13600
 61 Pd    0.08107    0.04478    0.01080
 62 Pd    0.14406    0.03719   -0.07888
 63 Pd    0.07075    0.04333    0.10477

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.699226   -0.023913    9.939482    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.128906    2.475775    9.988961    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.541052   -0.016764    9.991904    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.949342    2.476862    9.954463    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380105    3.302856   12.340323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947416    0.821539   12.338175    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.556457    3.275047   12.321617    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.135419    0.824625   12.340507    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542424    1.643436   14.644617    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.987938    4.079266   14.629783    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.379870    1.670468   14.627400    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795511    4.098506   14.631217    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.199902    4.915243   16.941300    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804471    2.471261   16.940606    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.380417    4.912783   16.940104    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952737    2.472453   16.945381    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.548292    4.909869    9.994364    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.967231    7.361778   10.007106    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.385577    4.926934   10.010857    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801903    7.358527   10.010572    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216059    8.167741   12.311678    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796202    5.733860   12.325276    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369970    8.163695   12.337948    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.987950    5.731945   12.309310    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.395183    6.552822   14.628550    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777456    9.002478   14.641880    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.203728    6.538090   14.623486    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.617950    8.999185   14.616306    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390286    0.006251   17.010860    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.618982    7.362106   16.958396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516610    0.005181   16.953727    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793683    7.368731   16.940415    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.364117   -0.007154    9.937955    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.803775    2.479049    9.991673    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.873614   -0.003573    9.986899    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.273217    2.476678    9.953235    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.686629    3.280715   12.325866    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271050    0.810880   12.355223    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212105    3.299289   12.339051    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.813870    0.828509   12.344029    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224742    1.644159   14.643079    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.601472    4.089010   14.614135    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688321    1.624628   14.642384    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.125332    4.053791   14.635551    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.562019    4.909410   16.969143    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129284    2.434738   16.954906    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.688411    4.922053   17.012260    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273246    2.444644   16.942999    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208693    4.925234   10.011661    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608788    7.361723   10.007292    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692486    4.908870    9.994701    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132811    7.367473    9.939003    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.569464    8.204263   12.326509    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.109356    5.723777   12.299516    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.030264    8.182363   12.336088    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611160    5.733851   12.323438    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.024758    6.567283   14.627842    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.491220    9.014310   14.628268    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.565248    6.582038   14.652475    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967211    9.021773   14.634561    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702274    0.000403   16.936898    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.966672    7.376594   16.951578    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.879149    0.003719   16.942610    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128111    7.376449   16.960975    ( 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 21:05:03  -198.385075  -1.47
iter:   2 21:08:25  -209.229571  -1.37  -1.79
iter:   3 21:11:46  -192.169235  -1.83  -1.69
iter:   4 21:15:09  -187.149838  -2.49  -1.95
iter:   5 21:18:34  -186.095425  -2.93  -2.27
iter:   6 21:21:58  -185.845886  -3.38  -2.43
iter:   7 21:25:23  -185.762010c -3.48  -2.58
iter:   8 21:28:47  -185.702924c -3.87  -2.67
iter:   9 21:32:08  -185.679530c -3.75  -2.83
iter:  10 21:35:30  -185.672587c -4.29  -3.01
iter:  11 21:38:50  -185.670581c -4.93  -3.11
iter:  12 21:42:11  -185.670104c -4.95  -3.17
iter:  13 21:45:31  -185.685436c -4.73  -3.21
iter:  14 21:48:51  -185.668858c -4.86  -3.11
iter:  15 21:52:14  -185.668026c -5.55  -3.38
iter:  16 21:55:34  -185.667187c -5.65  -3.51
iter:  17 21:58:54  -185.666354c -5.65  -3.56
iter:  18 22:02:13  -185.666012c -5.83  -3.67
iter:  19 22:05:31  -185.666317c -5.89  -3.66
iter:  20 22:08:52  -185.665381c -6.08  -3.74
iter:  21 22:12:14  -185.665901c -5.77  -3.80
iter:  22 22:15:36  -185.665337c -6.39  -4.02c
iter:  23 22:18:58  -185.665435c -6.63  -4.10c
iter:  24 22:22:18  -185.665437c -6.93  -4.20c
iter:  25 22:25:41  -185.665660c -7.11  -4.24c
iter:  26 22:29:02  -185.665466c -7.27  -4.21c
iter:  27 22:32:24  -185.665687c -7.14  -4.27c
iter:  28 22:35:45  -185.665593c -7.27  -4.38c
iter:  29 22:39:08  -185.665747c -7.31  -4.45c
iter:  30 22:42:31  -185.665754c -7.68c -4.59c

Converged after 30 iterations.

Dipole moment: (-30.712312, 0.807764, 0.027771) |e|*Ang

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

Kinetic:       -326.493290
Potential:      +51.227861
External:        +0.000000
XC:             +95.842036
Entropy (-ST):   -3.543201
Local:           -4.470760
--------------------------
Free energy:   -187.437355
Extrapolated:  -185.665754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45480    1.43278
  0   478     -0.44658    1.39877
  0   479     -0.42707    1.31369
  0   480     -0.41972    1.28020

  1   477     -0.39566    1.16607
  1   478     -0.38283    1.10309
  1   479     -0.37108    1.04466
  1   480     -0.35450    0.96183


Fermi level: -0.36214

No gap

Forces in eV/Ang:
  0 Au    0.02012    0.00140   -0.14016
  1 Pd   -0.03750    0.00197    0.02599
  2 Pd   -0.03437   -0.02341    0.02331
  3 Au    0.06277    0.00127   -0.17391
  4 Pd    0.02570    0.01280   -0.08609
  5 Pd    0.11997    0.05356   -0.12830
  6 Pd    0.11828    0.03194   -0.04491
  7 Au   -0.12125   -0.07149   -0.11395
  8 Pd    0.06040   -0.08473    0.12329
  9 Pd    0.01697    0.09290    0.00692
 10 Pd    0.02151   -0.04919    0.11436
 11 Pd    0.00709    0.03643    0.02566
 12 Pd   -0.06011   -0.00033   -0.06007
 13 Pd    0.01971    0.05315   -0.05611
 14 Pd    0.01899    0.02121   -0.06041
 15 Pd    0.00604    0.01706   -0.00431
 16 Pd    0.04178    0.02576   -0.02871
 17 Pd    0.03685   -0.06240    0.03829
 18 Pd    0.06447    0.03267    0.04462
 19 Pd   -0.01382   -0.05293    0.06962
 20 Pd   -0.11906   -0.05109   -0.02333
 21 Pd    0.01075   -0.00294    0.04219
 22 Pd    0.06575    0.02859   -0.00352
 23 Pd   -0.02475   -0.01627    0.04815
 24 Pd    0.06243   -0.04427    0.02554
 25 Pd   -0.02970   -0.04872    0.00914
 26 Pd   -0.07312   -0.04892   -0.00221
 27 Au   -0.01932    0.10009    0.23156
 28 Au   -0.02002    0.03100    0.18286
 29 Pd   -0.08471    0.02720    0.01209
 30 Pd   -0.02407   -0.02271   -0.00932
 31 Pd   -0.01239   -0.02331   -0.04288
 32 Au    0.00106    0.01982   -0.16688
 33 Pd   -0.02811    0.05421    0.07103
 34 Pd    0.00521    0.03406   -0.00051
 35 Au   -0.00488   -0.03285   -0.14688
 36 Pd   -0.11847   -0.08210   -0.05311
 37 Pd    0.12730    0.04042   -0.09147
 38 Pd   -0.01795    0.02686   -0.04576
 39 Au   -0.12665    0.02246   -0.17043
 40 Pd   -0.00557    0.05179    0.11039
 41 Pd    0.01343    0.03273    0.09337
 42 Pd   -0.04651   -0.02820    0.06060
 43 Au   -0.04694    0.13334    0.17460
 44 Pd    0.04443   -0.02134    0.02068
 45 Pd   -0.01577   -0.05121    0.07960
 46 Au   -0.00148   -0.03279    0.18430
 47 Pd   -0.00327    0.01033   -0.02691
 48 Pd   -0.04381    0.04541    0.06788
 49 Pd   -0.02993   -0.06671    0.03461
 50 Pd   -0.06441    0.01592   -0.03923
 51 Au    0.00749    0.01340   -0.23290
 52 Pd   -0.01290   -0.07515   -0.09046
 53 Au    0.05924    0.08485    0.02071
 54 Pd    0.08336    0.03126   -0.18159
 55 Pd   -0.05328   -0.02321    0.00888
 56 Pd    0.02519   -0.15573    0.09882
 57 Pd   -0.05916    0.08003    0.10095
 58 Au   -0.02388   -0.15831   -0.02024
 59 Pd    0.07794    0.03791    0.06841
 60 Pd   -0.01156   -0.01896   -0.01125
 61 Pd    0.10095    0.03853    0.05524
 62 Pd    0.06040    0.00246   -0.02862
 63 Pd   -0.00359    0.00521    0.03718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.700837   -0.028092    9.913457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126300    2.479319    9.989755    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537583   -0.022316    9.992944    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.954419    2.480527    9.927524    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.383370    3.309005   12.335323    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958293    0.827734   12.328249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.572187    3.278218   12.317656    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124990    0.817937   12.332546    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.549392    1.635267   14.659853    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.995082    4.086290   14.629824    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.382642    1.671015   14.638558    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796168    4.102944   14.633532    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.190732    4.915298   16.933177    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808107    2.479489   16.932783    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383017    4.914707   16.931728    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952331    2.477018   16.943991    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.554321    4.911756    9.990258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.972761    7.353198   10.012509    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.394000    4.932653   10.017620    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801470    7.350377   10.019970    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.203479    8.157994   12.308237    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797378    5.733542   12.331341    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.375705    8.161780   12.341393    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.990610    5.729847   12.313124    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.405127    6.548033   14.630369    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770889    8.995813   14.644350    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193853    6.530133   14.621405    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.613034    9.007920   14.638053    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390480    0.010716   17.041447    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.607225    7.363217   16.961126    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.509824    0.003678   16.953310    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791914    7.365612   16.933981    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361839   -0.006318    9.908782    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802145    2.488802    9.997800    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875781   -0.000558    9.984472    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.270829    2.476642    9.928978    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.671062    3.272654   12.321793    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282478    0.813732   12.352343    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.209678    3.306304   12.338156    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.803475    0.832622   12.330634    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225933    1.650796   14.656650    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.597095    4.091331   14.620635    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.680795    1.619129   14.650477    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.121063    4.060549   14.654660    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.570818    4.906151   16.974742    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.129082    2.425135   16.964261    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.685742    4.919853   17.043256    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271035    2.443449   16.938749    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.202867    4.932015   10.021069    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601074    7.352670   10.012333    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.683791    4.909518    9.989524    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135749    7.368072    9.902922    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.573449    8.198543   12.318537    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.113609    5.731071   12.298607    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.035218    8.184116   12.320056    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.601366    5.731353   12.325588    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.022462    6.553131   14.637410    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.488495    9.023627   14.638141    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.567289    6.570280   14.653705    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.977155    9.027914   14.642077    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.701032   -0.001561   16.933226    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.978992    7.381547   16.957711    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.888250    0.004657   16.938105    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129007    7.377794   16.966869    ( 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 22:47:27  -188.780856  -2.14
iter:   2 22:50:44  -194.226169  -1.97  -2.10
iter:   3 22:54:00  -187.615248  -2.34  -1.91
iter:   4 22:57:17  -185.913266  -3.21  -2.21
iter:   5 23:00:35  -185.774533  -3.78  -2.72
iter:   6 23:03:51  -185.747033c -4.11  -2.90
iter:   7 23:07:09  -185.739725c -4.64  -3.02
iter:   8 23:10:29  -185.733212c -4.43  -3.12
iter:   9 23:13:51  -185.737059c -4.86  -3.25
iter:  10 23:17:06  -185.728323c -5.08  -3.21
iter:  11 23:20:18  -185.728276c -5.59  -3.45
iter:  12 23:23:30  -185.727948c -5.86  -3.50
iter:  13 23:26:42  -185.727552c -5.38  -3.56
iter:  14 23:29:54  -185.727730c -5.80  -3.71
iter:  15 23:33:06  -185.728593c -6.11  -3.70
iter:  16 23:36:17  -185.727391c -6.31  -3.72
iter:  17 23:39:29  -185.727150c -6.14  -3.83
iter:  18 23:42:48  -185.727144c -6.10  -4.01c
iter:  19 23:46:03  -185.726932c -6.50  -4.08c
iter:  20 23:49:22  -185.726919c -6.92  -4.29c
iter:  21 23:52:37  -185.727571c -6.52  -4.33c
iter:  22 23:55:54  -185.726920c -6.96  -4.05c
iter:  23 23:59:10  -185.726959c -7.48c -4.46c

Converged after 23 iterations.

Dipole moment: (-30.234160, 1.436629, 0.033361) |e|*Ang

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

Kinetic:       -331.263911
Potential:      +55.169591
External:        +0.000000
XC:             +96.655906
Entropy (-ST):   -3.543629
Local:           -4.516731
--------------------------
Free energy:   -187.498774
Extrapolated:  -185.726959

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45964    1.43369
  0   478     -0.45147    1.39995
  0   479     -0.43206    1.31541
  0   480     -0.42189    1.26891

  1   477     -0.40026    1.16601
  1   478     -0.38761    1.10395
  1   479     -0.37439    1.03817
  1   480     -0.35667    0.94965


Fermi level: -0.36675

No gap

Forces in eV/Ang:
  0 Au    0.00258    0.00352   -0.07692
  1 Pd   -0.01339   -0.00558    0.03794
  2 Pd   -0.01130    0.00883    0.02015
  3 Au    0.02363   -0.01861   -0.10381
  4 Pd    0.01414   -0.03563   -0.05018
  5 Pd    0.01258   -0.00786   -0.07740
  6 Pd   -0.02421   -0.01915    0.02127
  7 Au    0.02167    0.00873   -0.03284
  8 Pd   -0.04056    0.01368   -0.04384
  9 Pd   -0.03938    0.01855   -0.01164
 10 Pd    0.02594   -0.06109    0.04282
 11 Pd   -0.00780   -0.03570   -0.03648
 12 Pd    0.00681    0.00877    0.01109
 13 Pd   -0.01044    0.00864    0.01944
 14 Pd   -0.00678    0.01575    0.00772
 15 Pd    0.01879   -0.00329    0.03027
 16 Pd   -0.00103    0.02309   -0.01515
 17 Pd    0.01688   -0.01267    0.01181
 18 Pd    0.02112    0.00401   -0.00043
 19 Pd   -0.03596    0.00308   -0.00063
 20 Pd    0.02229    0.06579    0.08289
 21 Pd   -0.03208   -0.02087    0.03912
 22 Pd   -0.00769    0.04640   -0.03200
 23 Pd   -0.03378    0.01217    0.04566
 24 Pd   -0.05120    0.00185    0.00643
 25 Pd    0.04156    0.00105   -0.03643
 26 Pd    0.04312    0.05120    0.00638
 27 Au    0.06572   -0.02863    0.00618
 28 Au   -0.00599    0.01792    0.12320
 29 Pd   -0.03366    0.00839    0.01360
 30 Pd   -0.00662   -0.02789    0.06124
 31 Pd    0.00278   -0.00462    0.01712
 32 Au    0.00485    0.00189   -0.11368
 33 Pd   -0.01108    0.01447    0.01879
 34 Pd   -0.00000    0.02242    0.00690
 35 Au   -0.01129   -0.03254   -0.07973
 36 Pd    0.01870    0.00933    0.00232
 37 Pd   -0.02263    0.00868   -0.11073
 38 Pd   -0.00465   -0.07402   -0.03310
 39 Au    0.01083   -0.01876   -0.05555
 40 Pd   -0.04958    0.00085   -0.07877
 41 Pd    0.07906    0.01906    0.08309
 42 Pd    0.06834    0.05935   -0.00814
 43 Au   -0.03501    0.00263    0.03254
 44 Pd    0.00308    0.00898    0.03233
 45 Pd   -0.02989    0.00232    0.07109
 46 Au    0.00460   -0.02312    0.12059
 47 Pd    0.02894    0.04534    0.04410
 48 Pd   -0.01398   -0.01454    0.00296
 49 Pd    0.03207   -0.00986   -0.00124
 50 Pd   -0.00807    0.02929    0.00657
 51 Au   -0.01221   -0.00516   -0.12510
 52 Pd   -0.04433   -0.00035   -0.02666
 53 Au   -0.01763   -0.00445   -0.02109
 54 Pd    0.02363    0.03075   -0.06142
 55 Pd    0.07313    0.00298    0.03781
 56 Pd    0.00829   -0.03033    0.05793
 57 Pd   -0.05242    0.00798    0.02188
 58 Au   -0.01706    0.00389    0.01420
 59 Pd   -0.05134   -0.07013   -0.02980
 60 Pd    0.01269   -0.00823    0.06393
 61 Pd    0.02949   -0.00037    0.01814
 62 Pd   -0.00022   -0.01201    0.02516
 63 Pd    0.00144   -0.00490    0.00084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.701525   -0.029956    9.893528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124192    2.480507    9.994146    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535185   -0.023667    9.995375    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958483    2.480218    9.904670    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386215    3.307691   12.328655    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962744    0.828810   12.316658    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574838    3.276824   12.319200    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124965    0.817139   12.327065    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546753    1.634597   14.659735    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.993746    4.090049   14.628265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386755    1.665112   14.646963    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795402    4.100118   14.629730    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188084    4.916399   16.931611    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.808319    2.483672   16.932296    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.383132    4.917135   16.929627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954241    2.478664   16.947016    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556424    4.914940    9.986909    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976887    7.348564   10.015916    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399524    4.935424   10.020122    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797216    7.347650   10.023257    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.202314    8.161963   12.317000    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.793859    5.730913   12.338321    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376255    8.165670   12.339460    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.988559    5.730590   12.319535    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.402754    6.546759   14.631503    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773111    8.993539   14.641043    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195544    6.533246   14.621110    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.618822    9.006707   14.644855    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.390351    0.014537   17.068400    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.598880    7.364166   16.963951    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505949    0.000044   16.960738    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791601    7.363941   16.933635    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361171   -0.006124    9.883353    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.800612    2.494489   10.001640    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876822    0.002950    9.984010    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.268292    2.473486    9.909828    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.667836    3.271449   12.321179    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.282778    0.815331   12.339611    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.208244    3.300457   12.334783    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.802287    0.832017   12.320854    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220702    1.653211   14.651716    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.603986    4.094090   14.631924    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686160    1.624048   14.652371    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.115668    4.061243   14.664632    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.574850    4.906004   16.981175    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125737    2.421490   16.975974    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.684896    4.916667   17.070077    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.273431    2.448048   16.942461    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199103    4.932797   10.024838    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.601533    7.348226   10.014054    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.679700    4.913027    9.988489    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.135671    7.367441    9.874003    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.570543    8.197259   12.313224    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.112313    5.732385   12.295051    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.038711    8.188023   12.308415    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.606252    5.730936   12.331114    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.021609    6.545640   14.647170    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.482123    9.027658   14.643645    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.566909    6.568293   14.656588    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974384    9.021796   14.640841    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702184   -0.003154   16.939270    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.986738    7.383230   16.961864    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.891653    0.003646   16.939427    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.129753    7.377798   16.969239    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:03:58  -186.228903  -2.71
iter:   2 00:07:14  -186.229893  -2.85  -2.47
iter:   3 00:10:30  -186.412003c -3.24  -2.53
iter:   4 00:13:45  -185.765491  -3.85  -2.40
iter:   5 00:17:00  -185.760488  -4.70  -3.17
iter:   6 00:20:17  -185.757287c -4.74  -3.24
iter:   7 00:23:29  -185.754896c -5.24  -3.38
iter:   8 00:26:43  -185.754230c -5.21  -3.50
iter:   9 00:29:59  -185.754605c -5.77  -3.62
iter:  10 00:33:14  -185.754908c -5.75  -3.65
iter:  11 00:36:29  -185.754123c -5.86  -3.57
iter:  12 00:39:44  -185.753888c -5.91  -3.79
iter:  13 00:42:59  -185.753511c -6.23  -4.01c
iter:  14 00:46:13  -185.753547c -6.75  -4.04c
iter:  15 00:49:29  -185.753546c -6.88  -4.14c
iter:  16 00:52:42  -185.753359c -6.81  -4.19c
iter:  17 00:55:57  -185.753391c -6.80  -4.06c
iter:  18 00:59:12  -185.753293c -6.99  -4.34c
iter:  19 01:02:26  -185.753251c -7.47c -4.48c

Converged after 19 iterations.

Dipole moment: (-29.792656, 1.487186, 0.035205) |e|*Ang

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

Kinetic:       -336.656205
Potential:      +59.679025
External:        +0.000000
XC:             +97.509563
Entropy (-ST):   -3.538492
Local:           -4.516388
--------------------------
Free energy:   -187.522497
Extrapolated:  -185.753251

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46435    1.43615
  0   478     -0.45663    1.40436
  0   479     -0.43622    1.31567
  0   480     -0.42481    1.26340

  1   477     -0.40417    1.16504
  1   478     -0.39144    1.10255
  1   479     -0.37767    1.03406
  1   480     -0.35876    0.93961


Fermi level: -0.37086

No gap

Forces in eV/Ang:
  0 Au    0.00056    0.00830   -0.03563
  1 Pd    0.00496    0.00822    0.02172
  2 Pd    0.00804    0.00320    0.00029
  3 Au   -0.02641    0.00189   -0.03195
  4 Pd   -0.04709   -0.05594   -0.01019
  5 Pd    0.00688   -0.00632   -0.03305
  6 Pd   -0.02608   -0.01504   -0.00808
  7 Au    0.00569    0.02330   -0.00576
  8 Pd   -0.00396    0.00942   -0.03242
  9 Pd   -0.04200   -0.05171   -0.00334
 10 Pd   -0.02995   -0.04454   -0.01043
 11 Pd    0.00713   -0.02355   -0.02469
 12 Pd    0.01731    0.00771    0.02644
 13 Pd    0.00337   -0.00867    0.03287
 14 Pd   -0.00710   -0.00068    0.02479
 15 Pd   -0.00550   -0.01155    0.01162
 16 Pd   -0.00565   -0.00740    0.00300
 17 Pd   -0.01741    0.01644   -0.00239
 18 Pd   -0.02530   -0.00912   -0.01464
 19 Pd    0.00456    0.02731    0.00110
 20 Pd    0.06083    0.03080    0.03431
 21 Pd    0.01184    0.00813    0.02367
 22 Pd   -0.02875    0.04755   -0.02842
 23 Pd   -0.03998    0.00528    0.00661
 24 Pd   -0.03316    0.02318   -0.00112
 25 Pd    0.01783    0.04146   -0.00380
 26 Pd    0.03596    0.02146    0.00450
 27 Au    0.06823    0.01240   -0.02242
 28 Au   -0.00438   -0.01014    0.05949
 29 Pd    0.02089   -0.00295    0.02985
 30 Pd    0.01370   -0.00248    0.03384
 31 Pd    0.00186    0.00354    0.02957
 32 Au    0.00774   -0.01059   -0.06044
 33 Pd   -0.00246   -0.01581   -0.03891
 34 Pd   -0.00906   -0.01804   -0.02376
 35 Au    0.01447    0.00819   -0.03211
 36 Pd    0.02255    0.01634   -0.00339
 37 Pd   -0.00696   -0.00591   -0.04808
 38 Pd    0.05747   -0.02967   -0.00649
 39 Au   -0.00522   -0.05497   -0.00424
 40 Pd    0.02742   -0.03277   -0.06441
 41 Pd    0.02745   -0.00578    0.03475
 42 Pd    0.00576   -0.01996   -0.02367
 43 Au    0.01253    0.00830    0.01254
 44 Pd   -0.02077    0.01123    0.03005
 45 Pd    0.00315    0.01404    0.04911
 46 Au    0.02061    0.01883    0.07604
 47 Pd    0.00282    0.00394    0.02747
 48 Pd    0.02202   -0.01624    0.00293
 49 Pd    0.01221    0.02238    0.00620
 50 Pd    0.00172   -0.00366    0.00718
 51 Au    0.00226    0.00232   -0.04249
 52 Pd   -0.06240    0.00117   -0.01437
 53 Au   -0.00648    0.00197   -0.01345
 54 Pd    0.01751    0.01216   -0.02543
 55 Pd    0.03062    0.00651    0.03227
 56 Pd    0.03592    0.01813    0.03496
 57 Pd   -0.02394   -0.02269   -0.00033
 58 Au   -0.05965    0.03163    0.01204
 59 Pd   -0.04197    0.01091   -0.04141
 60 Pd   -0.00025    0.00242    0.02146
 61 Pd   -0.01428   -0.00532    0.01395
 62 Pd   -0.00874    0.00443    0.00801
 63 Pd   -0.01137   -0.00298    0.00252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     3.702133   -0.030104    9.876577    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123679    2.482708    9.999138    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.534879   -0.024591    9.996527    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.957018    2.480941    9.886968    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380963    3.299988   12.323779    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.967215    0.829293   12.305773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574563    3.274607   12.317972    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.124091    0.819148   12.322816    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.546280    1.634394   14.657399    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.988224    4.085100   14.627191    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.384410    1.656403   14.650468    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796255    4.096311   14.625047    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.188136    4.917954   16.933571    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.809467    2.485319   16.935655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.382554    4.918279   16.931101    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.954114    2.478327   16.949653    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.557366    4.915393    9.985409    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.976811    7.347816   10.017734    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.399299    4.936063   10.020022    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796173    7.349292   10.026177    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.208712    8.166437   12.324817    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.794424    5.731038   12.345414    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373204    8.173819   12.335105    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.982335    5.731310   12.323580    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.398586    6.548880   14.632073    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775530    8.997649   14.639607    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199862    6.536308   14.621331    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.630219    9.009468   14.647713    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.389679    0.015235   17.092258    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.596850    7.364290   16.969816    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.505396   -0.001960   16.968451    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.791471    7.363318   16.936791    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.361692   -0.007452    9.860171    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.799394    2.495908    9.998436    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876237    0.002155    9.979995    ( 0.0000,  0.0000,  0.0000)
  35 Au     2.269056    2.473441    9.893957    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.667402    3.272068   12.319784    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283730    0.815551   12.327208    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.215686    3.294990   12.332373    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.799378    0.824421   12.314299    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.222873    1.650419   14.642603    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.609967    4.094686   14.642389    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687864    1.622158   14.650938    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.114733    4.063854   14.673355    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.574757    4.907067   16.988903    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.124869    2.420621   16.989126    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.687163    4.917829   17.096362    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.274419    2.450209   16.947215    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.199941    4.931808   10.028209    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.602278    7.348342   10.016420    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.676996    4.913951    9.988314    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.136429    7.367639    9.850987    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.560936    8.196002   12.307798    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.111569    5.734360   12.291600    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.043426    8.191587   12.297642    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611044    5.731323   12.338277    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.026182    6.543117   14.657556    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.475725    9.027389   14.647301    ( 0.0000,  0.0000,  0.0000)
  58 Au     6.558364    6.570216   14.659624    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968790    9.022012   14.635537    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702389   -0.003728   16.944143    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.989597    7.383891   16.966475    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.893129    0.004050   16.940387    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.128517    7.377576   16.971451    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:07:13  -186.144543  -2.76
iter:   2 01:10:28  -186.041103  -2.97  -2.51
iter:   3 01:13:43  -186.073507c -3.53  -2.70
iter:   4 01:16:59  -185.781910c -4.04  -2.54
iter:   5 01:20:13  -185.773505c -4.90  -3.11
iter:   6 01:23:26  -185.769049c -4.73  -3.26
iter:   7 01:26:41  -185.767909c -5.12  -3.41
iter:   8 01:29:58  -185.767412c -5.46  -3.55
iter:   9 01:33:14  -185.767124c -5.96  -3.63
iter:  10 01:36:28  -185.768720c -5.60  -3.68
iter:  11 01:39:48  -185.767034c -5.85  -3.67
iter:  12 01:43:04  -185.766655c -6.30  -3.84
iter:  13 01:46:23  -185.766816c -6.64  -4.01c
iter:  14 01:49:39  -185.766589c -6.79  -4.06c
iter:  15 01:52:56  -185.766454c -6.69  -4.15c
iter:  16 01:56:13  -185.766584c -6.83  -4.24c
iter:  17 01:59:29  -185.766426c -7.12  -4.24c
iter:  18 02:02:46  -185.766406c -7.20  -4.42c
iter:  19 02:06:03  -185.766494c -7.49c -4.50c

Converged after 19 iterations.

Dipole moment: (-29.838331, 1.781785, 0.034107) |e|*Ang

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

Kinetic:       -341.240119
Potential:      +63.456262
External:        +0.000000
XC:             +98.312658
Entropy (-ST):   -3.533140
Local:           -4.528726
--------------------------
Free energy:   -187.533064
Extrapolated:  -185.766494

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46713    1.43684
  0   478     -0.45928    1.40452
  0   479     -0.43825    1.31303
  0   480     -0.42766    1.26452

  1   477     -0.40645    1.16344
  1   478     -0.39321    1.09836
  1   479     -0.38007    1.03300
  1   480     -0.35989    0.93219


Fermi level: -0.37347

No gap

Forces in eV/Ang:
  0 Au    0.00042    0.01445   -0.00149
  1 Pd    0.00553    0.00299   -0.00994
  2 Pd    0.01317    0.00464   -0.00903
  3 Au   -0.01901   -0.00499    0.00955
  4 Pd   -0.00400   -0.01859    0.00488
  5 Pd   -0.01877   -0.01274   -0.01439
  6 Pd   -0.03381    0.00102   -0.00806
  7 Au    0.01514    0.00356    0.00389
  8 Pd   -0.01103   -0.00307   -0.00004
  9 Pd    0.00081   -0.02361    0.01579
 10 Pd    0.00056    0.00861   -0.01345
 11 Pd   -0.00624   -0.01853    0.00394
 12 Pd    0.01297    0.00425    0.01039
 13 Pd    0.00302   -0.01617   -0.00527
 14 Pd   -0.00235   -0.01289   -0.00771
 15 Pd   -0.00591   -0.01120   -0.00061
 16 Pd   -0.01104   -0.00306    0.00977
 17 Pd   -0.01699    0.01809   -0.00419
 18 Pd   -0.02043   -0.00724    0.01970
 19 Pd    0.01805    0.01388    0.02939
 20 Pd    0.03340    0.00990    0.00712
 21 Pd   -0.00428    0.00562   -0.00895
 22 Pd   -0.01582    0.00108   -0.00827
 23 Pd    0.00790    0.00322    0.00263
 24 Pd   -0.02165    0.01633   -0.00018
 25 Pd    0.01890    0.01652    0.02198
 26 Pd    0.01107    0.01511    0.03582
 27 Au    0.00187   -0.00326   -0.00388
 28 Au    0.00252   -0.00777    0.00490
 29 Pd    0.02588   -0.00040    0.01857
 30 Pd    0.02004    0.00591   -0.00608
 31 Pd    0.00222    0.00698    0.00075
 32 Au    0.00070    0.00710   -0.02286
 33 Pd    0.00164   -0.02495   -0.02521
 34 Pd   -0.00397   -0.01126   -0.03974
 35 Au    0.00787    0.00792    0.00429
 36 Pd    0.03002    0.02621    0.02208
 37 Pd   -0.01585   -0.01115   -0.03534
 38 Pd    0.01045   -0.00963   -0.00299
 39 Au    0.01178    0.00824    0.00634
 40 Pd    0.01422   -0.01608   -0.01679
 41 Pd    0.00332   -0.01218    0.01563
 42 Pd   -0.00062   -0.00838    0.00011
 43 Au    0.00435   -0.02564    0.00663
 44 Pd   -0.01072    0.00868    0.01532
 45 Pd    0.00871    0.01569    0.00305
 46 Au    0.00992    0.00861    0.02239
 47 Pd   -0.00271   -0.00775   -0.00050
 48 Pd    0.01055   -0.00650    0.02608
 49 Pd    0.00276    0.01871    0.00918
 50 Pd    0.01204    0.00292    0.00973
 51 Au   -0.00307   -0.01656    0.00755
 52 Pd   -0.02381   -0.00353   -0.00527
 53 Au   -0.01445   -0.01063   -0.00681
 54 Pd   -0.00880   -0.02495    0.00422
 55 Pd    0.00677    0.00988    0.02443
 56 Pd    0.00035    0.02693    0.00586
 57 Pd    0.01002   -0.00759    0.00366
 58 Au    0.00741    0.01945    0.01357
 59 Pd   -0.01847    0.00791   -0.01786
 60 Pd   -0.00114    0.00311   -0.01537
 61 Pd   -0.03084   -0.00928   -0.01725
 62 Pd   -0.01852    0.01409   -0.00992
 63 Pd   -0.00610    0.01326    0.03011

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    46.311    46.310   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    274.875   274.875   1.0% |
Hamiltonian:                                29.309     0.119   0.0% |
 Atomic:                                     4.612     2.369   0.0% |
  XC Correction:                             2.243     2.243   0.0% |
 Calculate atomic Hamiltonians:             18.578    18.578   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.906     5.906   0.0% |
LCAO initialization:                       264.294     0.425   0.0% |
 LCAO eigensolver:                          11.447     0.003   0.0% |
  Calculate projections:                     0.213     0.213   0.0% |
  DenseAtomicCorrection:                     0.162     0.162   0.0% |
  Distribute overlap matrix:                 0.598     0.598   0.0% |
  Orbital Layouts:                           1.395     1.395   0.0% |
  Potential matrix:                          9.005     9.005   0.0% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             249.444   249.444   1.0% |
 Set positions (LCAO WFS):                   2.978     0.793   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.532     1.532   0.0% |
  ST tci:                                    0.530     0.530   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.773     0.773   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                               25533.543   332.809   1.3% ||
 Davidson:                               22994.178  5160.389  19.7% |-------|
  Apply H:                                1590.431  1564.273   6.0% |-|
   HMM T:                                   26.158    26.158   0.1% |
  Subspace diag:                          3620.283     0.041   0.0% |
   calc_h_matrix:                         2333.261   743.200   2.8% ||
    Apply H:                              1590.062  1561.924   5.9% |-|
     HMM T:                                 28.138    28.138   0.1% |
   diagonalize:                             67.931    67.931   0.3% |
   rotate_psi:                            1219.050  1219.050   4.6% |-|
  calc. matrices:                         7964.907  4827.836  18.4% |------|
   Apply H:                               3137.071  3084.839  11.8% |----|
    HMM T:                                  52.232    52.232   0.2% |
  diagonalize:                            2262.118  2262.118   8.6% |--|
  rotate_psi:                             2396.051  2396.051   9.1% |---|
 Density:                                 1388.565     0.009   0.0% |
  Atomic density matrices:                   3.347     3.347   0.0% |
  Mix:                                     553.805   553.805   2.1% ||
  Multipole moments:                         0.215     0.215   0.0% |
  Pseudo density:                          831.189   831.181   3.2% ||
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              729.375     3.100   0.0% |
  Atomic:                                   96.185    42.627   0.2% |
   XC Correction:                           53.558    53.558   0.2% |
  Calculate atomic Hamiltonians:           473.495   473.495   1.8% ||
  Communicate:                               0.134     0.134   0.0% |
  Poisson:                                   1.910     1.910   0.0% |
  XC 3D grid:                              154.551   154.551   0.6% |
 Orthonormalize:                            88.616     0.003   0.0% |
  calc_s_matrix:                            14.719    14.719   0.1% |
  inverse-cholesky:                          1.021     1.021   0.0% |
  projections:                              49.082    49.082   0.2% |
  rotate_psi_s:                             23.791    23.791   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     103.290   103.290   0.4% |
-------------------------------------------------------------------
Total:                                             26252.452 100.0%

Memory usage: 2.08 GiB
Date: Tue Mar 28 02:06:58 2023
