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

User:   lacmarco@node040.cluster
Date:   Mon Mar 27 13:37:45 2023
Arch:   x86_64
Pid:    94894
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: 252.12 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     Au               
                 Pd     Pd    PAu    PAu    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Au     Pd    PPd    PPd    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Pd    PPd    APd    APd    Pd                
                                                            
                Pd    PPd    APd    PAu    Au               
           Pd    PPd    PPd    PPd    Au                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Au                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 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 Au    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Au     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 Au    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 Au     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 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 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 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 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 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 Au    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 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 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:46:13  -241.019009
iter:   2 13:49:13  -223.613125  -1.29  -1.20
iter:   3 13:52:08  -211.406623  -1.42  -1.27
iter:   4 13:55:00  -234.035321  -0.69  -1.34
iter:   5 13:57:56  -197.728791  -1.20  -1.43
iter:   6 14:00:52  -191.407761  -1.93  -1.77
iter:   7 14:03:44  -189.411915  -2.38  -1.80
iter:   8 14:06:36  -187.451001  -1.99  -1.88
iter:   9 14:09:28  -186.314860  -2.38  -1.97
iter:  10 14:12:21  -186.117878  -2.81  -2.08
iter:  11 14:15:16  -186.171348c -3.17  -2.17
iter:  12 14:18:12  -186.057819c -3.28  -2.22
iter:  13 14:21:07  -185.947410c -3.17  -2.28
iter:  14 14:24:00  -185.825586c -3.27  -2.39
iter:  15 14:26:53  -185.682897c -3.64  -2.52
iter:  16 14:29:45  -185.603593c -3.93  -2.60
iter:  17 14:32:37  -185.600800c -3.94  -2.73
iter:  18 14:35:29  -185.581706c -4.19  -2.80
iter:  19 14:38:21  -185.560619c -4.45  -2.87
iter:  20 14:41:13  -185.557714c -4.53  -2.97
iter:  21 14:44:05  -185.556368c -4.84  -3.02
iter:  22 14:46:56  -185.550162c -4.77  -3.05
iter:  23 14:49:49  -185.547896c -4.82  -3.13
iter:  24 14:52:42  -185.552500c -5.11  -3.19
iter:  25 14:55:35  -185.546117c -5.42  -3.17
iter:  26 14:58:28  -185.546670c -5.59  -3.26
iter:  27 15:02:03  -185.547777c -5.19  -3.32
iter:  28 15:05:00  -185.545141c -5.46  -3.38
iter:  29 15:08:00  -185.544471c -5.90  -3.52
iter:  30 15:10:57  -185.545496c -5.90  -3.62
iter:  31 15:13:54  -185.544389c -6.09  -3.58
iter:  32 15:16:54  -185.544330c -6.24  -3.71
iter:  33 15:19:52  -185.544316c -6.17  -3.82
iter:  34 15:22:51  -185.544253c -6.52  -3.85
iter:  35 15:25:48  -185.544080c -6.65  -3.92
iter:  36 15:28:47  -185.544116c -6.61  -4.00c
iter:  37 15:31:48  -185.543983c -6.76  -4.02c
iter:  38 15:34:48  -185.543873c -7.13  -4.02c
iter:  39 15:37:45  -185.543811c -7.43c -4.14c

Converged after 39 iterations.

Dipole moment: (-28.988837, -0.008854, 0.002765) |e|*Ang

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

Kinetic:       -322.563064
Potential:      +48.543431
External:        +0.000000
XC:             +94.665391
Entropy (-ST):   -3.577647
Local:           -4.400746
--------------------------
Free energy:   -187.332634
Extrapolated:  -185.543811

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45563    1.47169
  0   478     -0.43266    1.37770
  0   479     -0.42376    1.33891
  0   480     -0.40704    1.26295

  1   477     -0.37707    1.11885
  1   478     -0.36723    1.07008
  1   479     -0.35218    0.99498
  1   480     -0.34102    0.93924


Fermi level: -0.35319

No gap

Forces in eV/Ang:
  0 Pd    0.07275    0.09806    0.10785
  1 Pd    0.01412   -0.00773    0.13780
  2 Pd   -0.20451    0.12164    0.07873
  3 Pd   -0.04910    0.10524    0.07914
  4 Pd   -0.19496   -0.30264    0.08234
  5 Pd   -0.11136    0.10666    0.22660
  6 Pd   -0.10330   -0.15698    0.03943
  7 Pd   -0.00290    0.00995    0.07225
  8 Pd   -0.01067    0.00039   -0.05727
  9 Pd   -0.13808   -0.16025   -0.03787
 10 Pd   -0.03741   -0.02375   -0.09641
 11 Pd   -0.25136   -0.18996   -0.05511
 12 Au   -0.04463   -0.10411    0.65798
 13 Pd   -0.07299   -0.13172   -0.01568
 14 Au   -0.19737    0.00749    0.42582
 15 Pd   -0.07175   -0.14527   -0.10032
 16 Pd   -0.13752   -0.16678   -0.03998
 17 Au   -0.00455    0.15452   -0.61269
 18 Pd   -0.08601   -0.20833   -0.22170
 19 Pd   -0.05155    0.21158   -0.13405
 20 Pd   -0.09155    0.24145    0.22247
 21 Au   -0.04405    0.27843    0.23513
 22 Pd    0.12271    0.37539    0.19914
 23 Au   -0.23789   -0.18600    0.21383
 24 Pd   -0.02664    0.24344    0.07018
 25 Pd   -0.02084    0.03422   -0.04641
 26 Pd   -0.27785    0.31699   -0.22718
 27 Pd   -0.10364    0.28469   -0.22138
 28 Pd   -0.06374    0.11876   -0.05445
 29 Au   -0.01578    0.25711    0.64191
 30 Pd   -0.06799    0.10394   -0.10745
 31 Pd   -0.10770    0.24877   -0.01961
 32 Au    0.09996    0.18223   -0.44267
 33 Pd   -0.08541   -0.06563   -0.09028
 34 Pd    0.06626    0.08531    0.05771
 35 Pd    0.14990   -0.16581   -0.03300
 36 Pd    0.28472   -0.08050   -0.09962
 37 Pd    0.10563   -0.13445    0.06399
 38 Au   -0.00149   -0.44550    0.00684
 39 Pd    0.00072   -0.07296    0.22187
 40 Pd   -0.08379   -0.14577   -0.05073
 41 Au    0.17360   -0.25630   -0.01464
 42 Pd    0.13441   -0.15849   -0.07833
 43 Pd    0.24418   -0.16640   -0.06013
 44 Pd   -0.10477   -0.00660   -0.08904
 45 Pd    0.01981   -0.00647   -0.12283
 46 Pd    0.26149   -0.14457    0.19850
 47 Pd    0.12997   -0.10309    0.06390
 48 Au    0.01971   -0.09167   -0.80316
 49 Au    0.01517    0.00732   -0.47007
 50 Pd    0.23968   -0.09905    0.05436
 51 Pd    0.04752   -0.10641    0.01971
 52 Pd   -0.13605    0.21419    0.23350
 53 Pd   -0.06447   -0.08135   -0.07993
 54 Pd    0.11092    0.03862    0.19800
 55 Pd    0.27561    0.12301    0.05305
 56 Au    0.30525    0.12695   -0.22449
 57 Pd    0.00353    0.08063   -0.19009
 58 Pd    0.07219    0.03445    0.03875
 59 Pd    0.10233   -0.03147   -0.20683
 60 Pd    0.14458   -0.00471   -0.11961
 61 Pd   -0.03058   -0.00122   -0.08307
 62 Au   -0.01819   -0.00544    0.40513
 63 Pd    0.12408   -0.05489    0.08113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.709547    0.009806   10.010785    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.122448    2.456599   10.013780    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.519350    0.012164   10.007873    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.953655    2.467896   10.007914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357833    3.246232   12.325067    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947429    0.829790   12.339492    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.529471    3.260798   12.320776    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120746    0.820119   12.324058    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538733    1.638287   14.627938    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.944757    4.079595   14.629878    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373589    1.635873   14.624024    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.770958    4.076624   14.628154    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.210395    4.904333   17.016296    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.788794    2.444200   16.948929    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.357592    4.915493   16.993079    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.951390    2.442845   16.940466    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526049    4.898066    9.996002    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958110    7.387568    9.938731    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.368728    4.893911    9.977830    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.790939    7.393274    9.986595    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.205703    8.215386   12.339080    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.791688    5.761711   12.340346    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.389600    8.228779   12.336746    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.934776    5.715268   12.338216    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374666    6.577336   14.640683    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794010    9.013786   14.629025    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.187074    6.584691   14.610947    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623259    9.038833   14.611527    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.370955    0.011876   16.945053    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.632045    7.397827   17.014689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.533002    0.010394   16.939753    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785324    7.396994   16.948536    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.387326    0.018223    9.955733    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.787553    2.450809    9.990972    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.871369    0.008531   10.005771    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298497    2.440791    9.996700    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.730743    3.268446   12.306871    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.294070    0.805679   12.323232    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.214709    3.231946   12.317517    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796166    0.811828   12.339020    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206479    1.623671   14.628592    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.650982    4.069990   14.632201    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715713    1.622399   14.625833    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.145454    4.078981   14.627653    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.529324    4.914084   16.941594    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123017    2.456725   16.938215    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.728420    4.900287   16.970347    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.296504    2.447063   16.956888    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216829    4.905577    9.919684    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635140    7.372848    9.952993    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.726239    4.904840   10.005436    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.125788    7.361475   10.001971    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.526196    8.212660   12.340183    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114589    5.725733   12.308840    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.063479    8.195102   12.336633    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.661184    5.746169   12.322138    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.082912    6.565687   14.611216    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471504    9.018428   14.614656    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.547019    6.556437   14.637540    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.968798    9.007217   14.612982    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.716730   -0.000471   16.938536    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.955507    7.371994   16.942190    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.862924   -0.000544   16.991011    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.133444    7.366627   16.958611    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:42:17  -197.698746  -1.41
iter:   2 15:45:24  -196.273287  -1.47  -1.81
iter:   3 15:48:29  -196.502102  -1.89  -1.87
iter:   4 15:51:28  -187.087336  -2.42  -1.84
iter:   5 15:54:35  -186.320176  -3.03  -2.31
iter:   6 15:57:43  -186.071316  -3.22  -2.47
iter:   7 16:00:50  -185.973959c -3.38  -2.59
iter:   8 16:03:56  -185.932247c -3.93  -2.71
iter:   9 16:07:03  -185.926516c -3.77  -2.82
iter:  10 16:10:08  -185.908601c -4.21  -2.89
iter:  11 16:13:16  -185.900977c -4.70  -3.00
iter:  12 16:16:22  -185.898207c -5.08  -3.10
iter:  13 16:19:28  -185.896096c -4.89  -3.15
iter:  14 16:22:30  -185.895318c -4.77  -3.23
iter:  15 16:25:35  -185.894781c -5.18  -3.33
iter:  16 16:28:38  -185.894744c -5.55  -3.41
iter:  17 16:31:48  -185.893554c -5.61  -3.41
iter:  18 16:34:59  -185.893141c -5.63  -3.53
iter:  19 16:38:08  -185.892596c -5.70  -3.60
iter:  20 16:41:13  -185.892135c -5.98  -3.72
iter:  21 16:44:18  -185.892390c -6.18  -3.79
iter:  22 16:47:15  -185.892083c -6.09  -3.79
iter:  23 16:50:21  -185.892068c -6.28  -3.87
iter:  24 16:53:27  -185.891975c -6.28  -3.93
iter:  25 16:56:33  -185.891969c -6.72  -4.05c
iter:  26 16:59:41  -185.891956c -7.13  -4.12c
iter:  27 17:02:49  -185.892056c -7.11  -4.15c
iter:  28 17:05:54  -185.892060c -6.91  -4.18c
iter:  29 17:09:01  -185.892112c -7.09  -4.21c
iter:  30 17:12:07  -185.892113c -7.40c -4.28c

Converged after 30 iterations.

Dipole moment: (-30.176931, -3.337782, 0.003714) |e|*Ang

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

Kinetic:       -331.347464
Potential:      +54.934098
External:        +0.000000
XC:             +96.729311
Entropy (-ST):   -3.578463
Local:           -4.418827
--------------------------
Free energy:   -187.681345
Extrapolated:  -185.892113

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45987    1.45745
  0   478     -0.44114    1.38028
  0   479     -0.42839    1.32448
  0   480     -0.41202    1.24945

  1   477     -0.38491    1.11869
  1   478     -0.37577    1.07344
  1   479     -0.36287    1.00908
  1   480     -0.35139    0.95172


Fermi level: -0.36106

No gap

Forces in eV/Ang:
  0 Pd    0.03316    0.05974    0.06446
  1 Pd    0.03021   -0.03077    0.04037
  2 Pd   -0.03125    0.07390    0.10896
  3 Pd   -0.05726    0.02004    0.06565
  4 Pd   -0.03647   -0.05286   -0.02183
  5 Pd   -0.01006   -0.01445   -0.06582
  6 Pd   -0.04800   -0.09874   -0.00388
  7 Pd    0.02558    0.04627    0.05282
  8 Pd   -0.02950   -0.02027   -0.01043
  9 Pd   -0.00031   -0.05853    0.09192
 10 Pd   -0.03083   -0.03059    0.00922
 11 Pd   -0.07402   -0.00536    0.10085
 12 Au    0.01936    0.02104    0.18999
 13 Pd   -0.04145   -0.04311   -0.04668
 14 Au   -0.07419   -0.00507    0.18091
 15 Pd   -0.04782   -0.06298   -0.08823
 16 Pd   -0.00618   -0.05915   -0.00028
 17 Au    0.01072   -0.00797   -0.14937
 18 Pd   -0.03705   -0.03665    0.02451
 19 Pd   -0.02653    0.05372    0.01301
 20 Pd    0.07450    0.12404   -0.09429
 21 Au    0.02579   -0.09548   -0.22428
 22 Pd   -0.06733    0.04753   -0.06925
 23 Au   -0.01866    0.07744   -0.13129
 24 Pd   -0.07510    0.01986    0.12308
 25 Pd    0.00577    0.10477    0.03813
 26 Pd    0.10066    0.02791    0.19562
 27 Pd   -0.01619    0.04128    0.05103
 28 Pd   -0.02503    0.03078   -0.10531
 29 Au    0.02096    0.01492    0.17210
 30 Pd   -0.03909    0.07092   -0.09591
 31 Pd   -0.02573    0.08134   -0.01329
 32 Au   -0.02081    0.03197   -0.13270
 33 Pd   -0.01244   -0.00206   -0.02105
 34 Pd    0.03201    0.05205    0.09973
 35 Pd    0.07544   -0.06550   -0.00145
 36 Pd    0.05549   -0.06064   -0.01698
 37 Pd    0.07615   -0.03434    0.02895
 38 Au    0.00955    0.09945   -0.17225
 39 Pd   -0.10719   -0.08543   -0.02455
 40 Pd    0.01162   -0.14415    0.12946
 41 Au   -0.00873    0.06247    0.10763
 42 Pd    0.05144   -0.09451   -0.04820
 43 Pd    0.07311   -0.04696   -0.03941
 44 Pd   -0.03944   -0.01985   -0.05709
 45 Pd    0.01917   -0.01650   -0.08380
 46 Pd    0.06640   -0.00476    0.00713
 47 Pd    0.06604   -0.07523    0.00023
 48 Au   -0.01051   -0.05174   -0.23905
 49 Au    0.00018    0.04857   -0.15300
 50 Pd    0.05396   -0.06004    0.01407
 51 Pd    0.03061   -0.01022    0.08286
 52 Pd    0.05430   -0.02168   -0.03145
 53 Pd    0.05349   -0.04307   -0.05306
 54 Pd   -0.05188    0.12835   -0.18271
 55 Pd   -0.05977   -0.02840   -0.13737
 56 Au   -0.06654   -0.00383    0.24380
 57 Pd    0.04302    0.08066    0.13655
 58 Pd    0.05747    0.02699    0.03790
 59 Pd   -0.03270    0.04526    0.05621
 60 Pd    0.03321   -0.00017   -0.10013
 61 Pd   -0.02621    0.04429   -0.05173
 62 Au    0.02111   -0.03763    0.16082
 63 Pd    0.01656   -0.00545    0.00763

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.714809    0.018640   10.020357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.126218    2.452888   10.021154    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.511722    0.023098   10.022020    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.946069    2.472280   10.017061    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.349788    3.234178   12.324159    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944080    0.830212   12.336329    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.521892    3.246297   12.321101    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.123647    0.825666   12.331584    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535113    1.635951   14.625608    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942010    4.069681   14.639765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369289    1.631869   14.623197    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.757463    4.072275   14.638735    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211759    4.904722   17.051184    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782568    2.436629   16.943223    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.345137    4.915054   17.022360    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.944451    2.432710   16.928293    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.522635    4.887952    9.995184    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959261    7.389679    9.909430    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.362755    4.885583    9.976312    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.786859    7.403640    9.985468    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.212522    8.234470   12.332543    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.793807    5.756134   12.319024    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384222    8.241646   12.332647    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.927947    5.720573   12.327230    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365458    6.584411   14.656294    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.794268    9.026574   14.632524    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.193261    6.594141   14.629110    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619353    9.049196   14.613082    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.366810    0.017767   16.931805    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634159    7.404600   17.047193    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527147    0.020636   16.926552    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780234    7.411283   16.946614    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.386882    0.025497    9.931697    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.784437    2.449283    9.986765    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.876372    0.016225   10.018438    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.310165    2.429961    9.995883    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.742750    3.259853   12.302952    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.304950    0.799069   12.327836    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.215784    3.234701   12.297730    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783784    0.800516   12.340536    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.206178    1.604139   14.642568    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.653381    4.072184   14.644361    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.724301    1.608358   14.618721    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.158702    4.070283   14.621915    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.522707    4.911659   16.933244    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125622    2.454691   16.926112    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.741232    4.896898   16.975068    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.306693    2.436340   16.958169    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.216000    4.897794    9.876272    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635458    7.378608    9.926071    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.737184    4.895952   10.008130    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.130260    7.358203   10.011941    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529805    8.214357   12.341129    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119510    5.719156   12.301134    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.059656    8.210703   12.319390    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.659681    5.745299   12.307293    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.081209    6.567736   14.635004    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.476549    9.029338   14.626716    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555083    6.560234   14.642684    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.967024    9.011833   14.615423    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723409   -0.000582   16.924608    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951875    7.377093   16.934577    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865008   -0.005002   17.017562    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.137794    7.364919   16.961085    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:16:36  -189.905131  -1.94
iter:   2 17:19:40  -189.390537  -1.99  -2.06
iter:   3 17:22:43  -189.730379  -2.38  -2.11
iter:   4 17:25:50  -186.226453  -2.91  -2.04
iter:   5 17:28:56  -186.034598  -3.70  -2.61
iter:   6 17:32:01  -185.990526c -3.81  -2.83
iter:   7 17:35:08  -185.981425c -4.39  -2.96
iter:   8 17:38:12  -185.969006c -4.35  -3.04
iter:   9 17:41:15  -185.968723c -4.51  -3.18
iter:  10 17:44:19  -185.967108c -4.97  -3.25
iter:  11 17:47:23  -185.965162c -5.38  -3.31
iter:  12 17:50:27  -185.964123c -5.64  -3.39
iter:  13 17:53:33  -185.963525c -5.32  -3.47
iter:  14 17:56:34  -185.963305c -5.56  -3.59
iter:  15 17:59:36  -185.963296c -5.92  -3.66
iter:  16 18:02:38  -185.963195c -6.22  -3.72
iter:  17 18:05:40  -185.963310c -6.17  -3.73
iter:  18 18:08:45  -185.962986c -6.15  -3.77
iter:  19 18:11:52  -185.962726c -6.15  -3.89
iter:  20 18:14:57  -185.962676c -6.52  -4.05c
iter:  21 18:18:03  -185.962675c -6.81  -4.09c
iter:  22 18:21:07  -185.962636c -6.82  -4.16c
iter:  23 18:24:10  -185.962693c -6.63  -4.14c
iter:  24 18:27:14  -185.962608c -7.00  -4.20c
iter:  25 18:30:17  -185.962597c -7.41c -4.36c

Converged after 25 iterations.

Dipole moment: (-30.567887, -5.455919, 0.004099) |e|*Ang

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

Kinetic:       -334.948401
Potential:      +57.861719
External:        +0.000000
XC:             +97.382927
Entropy (-ST):   -3.575856
Local:           -4.470914
--------------------------
Free energy:   -187.750525
Extrapolated:  -185.962597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46488    1.45764
  0   478     -0.44652    1.38213
  0   479     -0.42973    1.30821
  0   480     -0.41360    1.23352

  1   477     -0.38977    1.11822
  1   478     -0.38037    1.07167
  1   479     -0.36901    1.01496
  1   480     -0.35618    0.95087


Fermi level: -0.36601

No gap

Forces in eV/Ang:
  0 Pd    0.01295    0.00997   -0.00033
  1 Pd    0.01956   -0.02380   -0.05207
  2 Pd    0.02688    0.03305    0.02146
  3 Pd   -0.02445   -0.01375   -0.00066
  4 Pd    0.01747    0.05418    0.01169
  5 Pd    0.03066   -0.02068   -0.08381
  6 Pd    0.05661    0.01677    0.02569
  7 Pd    0.01816   -0.00734    0.03509
  8 Pd    0.01471   -0.00704   -0.04023
  9 Pd    0.05141    0.03999    0.00243
 10 Pd   -0.01092   -0.00558   -0.03055
 11 Pd    0.04193    0.06557    0.04608
 12 Au   -0.00136    0.00812    0.06896
 13 Pd   -0.00237    0.01931   -0.00450
 14 Au    0.00475   -0.00403    0.10221
 15 Pd   -0.02033   -0.00806   -0.01101
 16 Pd    0.03585   -0.00809   -0.03251
 17 Au    0.00816   -0.01944   -0.06389
 18 Pd   -0.01796    0.01161    0.01798
 19 Pd    0.00251   -0.00184    0.00915
 20 Pd    0.02265   -0.06115   -0.05239
 21 Au    0.02544   -0.01566   -0.02905
 22 Pd   -0.01109   -0.11671   -0.04394
 23 Au    0.07845    0.03648   -0.04894
 24 Pd    0.03909   -0.06900   -0.04089
 25 Pd    0.01730   -0.03872   -0.05016
 26 Pd    0.04791   -0.04366    0.08509
 27 Pd    0.03475   -0.08042    0.04962
 28 Pd   -0.00859   -0.02484   -0.02659
 29 Au    0.00281   -0.00745    0.10122
 30 Pd    0.00039    0.00663   -0.00242
 31 Pd    0.01165   -0.00538    0.02776
 32 Au   -0.02973    0.00118   -0.09506
 33 Pd    0.00410    0.00587   -0.02639
 34 Pd    0.00928    0.01618    0.07031
 35 Pd    0.02873   -0.00332   -0.02009
 36 Pd   -0.09592    0.00832    0.07208
 37 Pd   -0.04558    0.07336    0.04880
 38 Au    0.02069    0.05341    0.02379
 39 Pd   -0.01546    0.01062   -0.04184
 40 Pd    0.04832    0.04096    0.01237
 41 Au   -0.07950    0.01331    0.00560
 42 Pd   -0.05288    0.05835   -0.02594
 43 Pd   -0.04604    0.03543   -0.05101
 44 Pd   -0.00241   -0.01024   -0.00303
 45 Pd   -0.00908    0.00318   -0.02612
 46 Pd   -0.01450   -0.00256    0.01230
 47 Pd    0.02575   -0.02634   -0.01215
 48 Au    0.02049    0.00277   -0.13513
 49 Au   -0.01644   -0.00326   -0.07833
 50 Pd   -0.03706   -0.02071   -0.02483
 51 Pd    0.01882    0.02136    0.04120
 52 Pd    0.03620   -0.05376   -0.03339
 53 Pd   -0.02763    0.03208    0.09156
 54 Pd   -0.04573   -0.02237   -0.05659
 55 Pd   -0.05327    0.00368   -0.06030
 56 Au   -0.05535    0.02859    0.00743
 57 Pd   -0.00216   -0.05110    0.08818
 58 Pd   -0.02608    0.00259   -0.04111
 59 Pd   -0.04853    0.01647    0.07199
 60 Pd   -0.02821    0.00895   -0.00451
 61 Pd   -0.01615    0.03154    0.03541
 62 Au    0.01665   -0.02057    0.13588
 63 Pd   -0.00754    0.02017    0.04466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.717963    0.022453   10.023200    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.129499    2.449158   10.017565    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.512008    0.030229   10.028405    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.941107    2.472256   10.019628    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.348919    3.236088   12.325672    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.946301    0.828402   12.326829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.526117    3.243914   12.324354    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.126470    0.826240   12.337876    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.535873    1.634551   14.620082    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.946673    4.071127   14.642337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.366774    1.630113   14.618992    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.757825    4.077949   14.646482    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.211734    4.905286   17.070930    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780405    2.436384   16.941206    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.341679    4.914510   17.043511    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.940026    2.428578   16.923516    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525324    4.883723    9.991013    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.960476    7.388654    9.891874    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.358781    4.883901    9.977007    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.785897    7.406982    9.985636    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.216436    8.233220   12.325840    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.797092    5.754203   12.311411    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.382156    8.232995   12.327427    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.934282    5.725284   12.319781    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367591    6.579263   14.655747    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796249    9.025411   14.627345    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199101    6.592873   14.642495    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.621947    9.043728   14.618227    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364485    0.016891   16.925159    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634940    7.406604   17.070026    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.525420    0.024438   16.922486    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779826    7.415363   16.949276    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.383770    0.028286    9.912607    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.783745    2.449284    9.982230    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.879003    0.020417   10.030043    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.317105    2.426113    9.993190    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.735888    3.258310   12.309906    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302843    0.805341   12.334958    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.218454    3.239555   12.295599    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.778903    0.798598   12.337065    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211341    1.603369   14.647257    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.645524    4.073101   14.647976    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.720905    1.610921   14.613570    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.157768    4.071474   14.614271    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520295    4.909832   16.930401    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125306    2.454524   16.919492    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.743940    4.895091   16.978589    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.312826    2.430128   16.957368    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.218269    4.895756    9.846032    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633693    7.379698    9.908084    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.736701    4.890871   10.006162    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.133784    7.359385   10.019311    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534292    8.209508   12.338553    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.117223    5.720876   12.309503    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053891    8.212165   12.309418    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.654375    5.746076   12.296820    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.075747    6.572158   14.640763    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477570    9.026481   14.639109    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.554389    6.561640   14.639360    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.961405    9.014756   14.623457    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722456    0.000410   16.920063    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.948950    7.382029   16.936419    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.867382   -0.008532   17.041856    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.138571    7.366589   16.967273    ( 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 18:34:46  -186.250918  -2.76
iter:   2 18:37:48  -186.117846  -3.12  -2.59
iter:   3 18:40:50  -186.021850c -3.91  -2.84
iter:   4 18:43:52  -186.016393c -4.41  -2.99
iter:   5 18:46:54  -185.996195c -4.82  -3.04
iter:   6 18:50:00  -185.992970c -4.82  -3.29
iter:   7 18:52:52  -185.992013c -5.17  -3.46
iter:   8 18:55:37  -185.991583c -5.38  -3.56
iter:   9 18:58:23  -185.991462c -5.81  -3.65
iter:  10 19:01:11  -185.992858c -5.72  -3.75
iter:  11 19:04:00  -185.991941c -5.77  -3.64
iter:  12 19:06:48  -185.991250c -6.16  -3.73
iter:  13 19:09:36  -185.991155c -6.56  -4.01c
iter:  14 19:12:24  -185.991074c -6.82  -4.07c
iter:  15 19:15:13  -185.991042c -6.78  -4.13c
iter:  16 19:18:02  -185.991017c -6.90  -4.22c
iter:  17 19:20:52  -185.990953c -6.98  -4.22c
iter:  18 19:23:39  -185.990943c -7.15  -4.23c
iter:  19 19:26:27  -185.990913c -7.40c -4.40c

Converged after 19 iterations.

Dipole moment: (-30.464523, -6.587917, 0.004489) |e|*Ang

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

Kinetic:       -338.605547
Potential:      +60.874671
External:        +0.000000
XC:             +98.030448
Entropy (-ST):   -3.569280
Local:           -4.505844
--------------------------
Free energy:   -187.775553
Extrapolated:  -185.990913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46890    1.45994
  0   478     -0.45024    1.38330
  0   479     -0.43151    1.30068
  0   480     -0.41578    1.22754

  1   477     -0.39270    1.11571
  1   478     -0.38284    1.06682
  1   479     -0.37226    1.01403
  1   480     -0.35804    0.94298


Fermi level: -0.36946

No gap

Forces in eV/Ang:
  0 Pd   -0.00825   -0.02453    0.00453
  1 Pd   -0.00682    0.01665   -0.02285
  2 Pd    0.02475   -0.02023   -0.02763
  3 Pd    0.01696   -0.00219   -0.03372
  4 Pd    0.06975    0.05747    0.01448
  5 Pd    0.05650   -0.03880   -0.02704
  6 Pd    0.02956    0.08151   -0.00008
  7 Pd   -0.02102   -0.03338    0.00005
  8 Pd    0.02652   -0.00911   -0.03223
  9 Pd    0.04764    0.07339   -0.00532
 10 Pd    0.03463    0.00450   -0.04107
 11 Pd    0.05011    0.05753    0.03470
 12 Au    0.00121   -0.00600    0.02094
 13 Pd    0.01875    0.01632   -0.00135
 14 Au    0.01482    0.01112    0.03145
 15 Pd    0.00423    0.02082    0.01058
 16 Pd   -0.00049    0.02420   -0.00019
 17 Au    0.00095    0.00342   -0.03691
 18 Pd    0.02732    0.01302   -0.01128
 19 Pd    0.01526   -0.02389   -0.01279
 20 Pd    0.00214   -0.10542   -0.00392
 21 Au    0.06857   -0.01693    0.01329
 22 Pd   -0.00963   -0.05642   -0.00478
 23 Au    0.01650    0.00038   -0.01196
 24 Pd    0.04710   -0.05343   -0.01791
 25 Pd   -0.00598   -0.07861   -0.05265
 26 Pd    0.00951   -0.05174    0.02512
 27 Pd    0.01630   -0.07837   -0.00162
 28 Pd    0.01313   -0.01343    0.02060
 29 Au   -0.00604   -0.02430    0.05879
 30 Pd   -0.00135   -0.02686    0.01878
 31 Pd    0.00753   -0.03105    0.01555
 32 Au    0.00640   -0.02085   -0.05451
 33 Pd    0.01822    0.02050   -0.00312
 34 Pd   -0.00383   -0.00889    0.03719
 35 Pd   -0.00999    0.02753   -0.01102
 36 Pd   -0.04982    0.04954    0.01135
 37 Pd   -0.04548    0.00803    0.02729
 38 Au   -0.04302    0.04020   -0.00209
 39 Pd    0.01499    0.02045   -0.00692
 40 Pd   -0.03314    0.03855    0.00995
 41 Au   -0.05337    0.05886    0.02393
 42 Pd   -0.03182    0.05262    0.00813
 43 Pd   -0.06769    0.05875   -0.01008
 44 Pd    0.01290    0.00512   -0.00294
 45 Pd   -0.01106    0.01114   -0.00672
 46 Pd   -0.04407    0.00538   -0.00751
 47 Pd   -0.01749    0.01470    0.00449
 48 Au   -0.00092    0.00060   -0.05057
 49 Au   -0.00023   -0.01578   -0.03852
 50 Pd   -0.02100    0.01013    0.00225
 51 Pd   -0.00371    0.01007    0.02110
 52 Pd    0.01057   -0.01166    0.00316
 53 Pd   -0.02512    0.01437    0.03880
 54 Pd   -0.01260   -0.03992   -0.00823
 55 Pd   -0.03462    0.01662   -0.03261
 56 Au   -0.05068   -0.00454   -0.01819
 57 Pd    0.01511   -0.02649    0.00242
 58 Pd   -0.02227   -0.01392   -0.02705
 59 Pd   -0.02018   -0.02035    0.02440
 60 Pd   -0.01403    0.00120    0.01475
 61 Pd    0.01440   -0.02136    0.02514
 62 Au   -0.01853    0.03305    0.07673
 63 Pd   -0.01959   -0.00422    0.04258

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.718865    0.021711   10.026459    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.130493    2.449434   10.013491    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.514867    0.031919   10.029127    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.940346    2.472480   10.017003    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.357912    3.243998   12.328348    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.955335    0.821789   12.317916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.531433    3.253046   12.325842    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.125022    0.822292   12.341759    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.539674    1.632225   14.612463    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955589    4.081432   14.644122    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370220    1.629437   14.610886    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.763703    4.088602   14.656699    ( 0.0000,  0.0000,  0.0000)
  12 Au    12.212120    4.904755   17.087585    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781385    2.437712   16.939293    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.340673    4.915859   17.061704    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.937711    2.428461   16.921267    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526061    4.884081    9.988999    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.961335    7.388916    9.874592    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.360263    4.884018    9.975540    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.787192    7.406278    9.983713    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.219540    8.219471   12.321176    ( 0.0000,  0.0000,  0.0000)
  21 Au    10.809146    5.749865   12.306812    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.378957    8.222262   12.323662    ( 0.0000,  0.0000,  0.0000)
  23 Au     7.938781    5.728324   12.312955    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.374308    6.569817   14.654988    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796302    9.014928   14.617650    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204188    6.585736   14.654997    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.625063    9.030853   14.620654    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364840    0.015255   16.923382    ( 0.0000,  0.0000,  0.0000)
  29 Au    13.634699    7.404701   17.093404    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.523645    0.023538   16.921643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780104    7.414459   16.952545    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.383200    0.027366    9.892653    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.785759    2.452166    9.979161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880295    0.022031   10.042615    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.320325    2.427040    9.990225    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.726878    3.263840   12.314254    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.296572    0.808523   12.342878    ( 0.0000,  0.0000,  0.0000)
  38 Au    12.213391    3.248384   12.291526    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.777183    0.799226   12.334553    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.208734    1.606100   14.652867    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634237    4.082753   14.654912    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.715753    1.618046   14.611487    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.148973    4.079650   14.608523    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.520251    4.909430   16.927542    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123867    2.455829   16.913844    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.740255    4.894673   16.979624    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.314363    2.428048   16.957823    ( 0.0000,  0.0000,  0.0000)
  48 Au    12.219033    4.893873    9.819069    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.632895    7.378644    9.890626    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.734763    4.888879   10.005957    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.135432    7.361020   10.027199    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538485    8.205695   12.337866    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.113163    5.722918   12.318048    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.048797    8.209044   12.301131    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.646441    5.748723   12.285079    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.065299    6.573707   14.644131    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.481000    9.022724   14.646892    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551847    6.560715   14.634517    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955539    9.013710   14.631199    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720794    0.001025   16.918303    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.949278    7.381796   16.939979    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.865994   -0.005822   17.067862    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.136546    7.366503   16.976745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:30:28  -186.542677  -2.56
iter:   2 19:33:16  -186.625498  -2.81  -2.45
iter:   3 19:36:05  -186.771354c -3.13  -2.47
iter:   4 19:38:54  -186.024825  -3.77  -2.37
iter:   5 19:41:42  -186.017905  -4.63  -3.09
iter:   6 19:44:30  -186.012592c -4.61  -3.18
iter:   7 19:47:19  -186.010283c -4.91  -3.31
iter:   8 19:50:07  -186.009798c -5.15  -3.44
iter:   9 19:52:55  -186.009661c -5.65  -3.55
iter:  10 19:55:44  -186.010887c -5.60  -3.56
iter:  11 19:58:35  -186.008818c -5.64  -3.53
iter:  12 20:01:25  -186.008612c -6.01  -3.80
iter:  13 20:04:15  -186.008533c -6.35  -3.91
iter:  14 20:07:02  -186.008487c -6.62  -3.95
iter:  15 20:09:51  -186.008414c -6.55  -4.02c
iter:  16 20:12:39  -186.008511c -6.59  -4.03c
iter:  17 20:15:27  -186.008247c -6.77  -4.02c
iter:  18 20:18:10  -186.008211c -6.87  -4.28c
iter:  19 20:20:51  -186.008204c -7.20  -4.37c
iter:  20 20:23:36  -186.008189c -7.10  -4.44c
iter:  21 20:26:22  -186.008187c -7.43c -4.56c

Converged after 21 iterations.

Dipole moment: (-29.991778, -7.402454, 0.005708) |e|*Ang

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

Kinetic:       -341.685155
Potential:      +63.326027
External:        +0.000000
XC:             +98.652084
Entropy (-ST):   -3.562729
Local:           -4.519779
--------------------------
Free energy:   -187.789552
Extrapolated:  -186.008187

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47151    1.46007
  0   478     -0.45278    1.38312
  0   479     -0.43387    1.29967
  0   480     -0.41809    1.22630

  1   477     -0.39422    1.11049
  1   478     -0.38506    1.06505
  1   479     -0.37370    1.00834
  1   480     -0.35922    0.93604


Fermi level: -0.37203

No gap

Forces in eV/Ang:
  0 Pd   -0.00826   -0.01853    0.02344
  1 Pd   -0.00850    0.01788    0.03993
  2 Pd    0.01180   -0.03304   -0.02524
  3 Pd    0.03428    0.00320   -0.01095
  4 Pd    0.01195    0.02675   -0.00446
  5 Pd    0.00369   -0.00235    0.00262
  6 Pd    0.00232    0.01433   -0.01632
  7 Pd   -0.00344   -0.00252   -0.03837
  8 Pd    0.02121    0.00769   -0.01893
  9 Pd   -0.00154    0.02155   -0.00388
 10 Pd    0.00554    0.00995   -0.00577
 11 Pd    0.02407    0.00933    0.01913
 12 Au   -0.00794   -0.00673    0.03357
 13 Pd   -0.00028    0.01355    0.01589
 14 Au    0.01834    0.00433    0.00095
 15 Pd    0.01812    0.02223   -0.02133
 16 Pd   -0.01154    0.03195    0.01481
 17 Au    0.00251   -0.00039   -0.00021
 18 Pd    0.02930    0.01640   -0.02405
 19 Pd    0.01310   -0.02938   -0.03139
 20 Pd   -0.01098   -0.03498    0.00726
 21 Au   -0.00512    0.01513    0.02239
 22 Pd   -0.00504   -0.00741    0.00460
 23 Au    0.01053   -0.00796   -0.00424
 24 Pd    0.00473   -0.00237   -0.00164
 25 Pd   -0.02090   -0.03015   -0.00005
 26 Pd   -0.02202   -0.01585   -0.01126
 27 Pd   -0.00773   -0.00679   -0.02251
 28 Pd    0.00429   -0.00276    0.02299
 29 Au   -0.00416   -0.01215    0.02308
 30 Pd    0.00031   -0.03333   -0.01981
 31 Pd    0.00218   -0.02440    0.01278
 32 Au    0.02153   -0.00868   -0.01172
 33 Pd    0.00238    0.00103   -0.00895
 34 Pd   -0.00637   -0.01339   -0.00254
 35 Pd   -0.02089    0.02713    0.01237
 36 Pd   -0.00572    0.02077   -0.02312
 37 Pd   -0.01128   -0.00397    0.01085
 38 Au    0.00739   -0.02378    0.01512
 39 Pd    0.02604   -0.00115   -0.00096
 40 Pd   -0.03350    0.03064   -0.00262
 41 Au   -0.01623    0.00103   -0.02064
 42 Pd    0.00152    0.01803    0.02011
 43 Pd   -0.01651    0.00725    0.02903
 44 Pd    0.00290    0.01240   -0.01406
 45 Pd   -0.00081    0.00854   -0.03201
 46 Pd   -0.02721    0.01187    0.00204
 47 Pd   -0.02750    0.02618    0.01390
 48 Au   -0.00070    0.00666   -0.01907
 49 Au    0.00622   -0.01287   -0.02858
 50 Pd   -0.00164    0.02304    0.00074
 51 Pd   -0.01185   -0.00719   -0.01106
 52 Pd   -0.01733    0.00973    0.02598
 53 Pd   -0.01704    0.01211   -0.02256
 54 Pd    0.02695   -0.02725    0.02531
 55 Pd    0.02292    0.00288    0.00264
 56 Au    0.01017    0.01131   -0.01221
 57 Pd    0.00670   -0.01974   -0.03016
 58 Pd   -0.01744   -0.00679    0.01579
 59 Pd    0.01830   -0.02787    0.00873
 60 Pd   -0.00355   -0.00512   -0.00937
 61 Pd    0.00032   -0.02174    0.00208
 62 Au   -0.01395    0.01244    0.01261
 63 Pd   -0.00798   -0.01144    0.00877

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    48.643    48.642   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    247.534   247.534   1.0% |
Hamiltonian:                                29.488     0.140   0.0% |
 Atomic:                                     4.832     3.337   0.0% |
  XC Correction:                             1.495     1.495   0.0% |
 Calculate atomic Hamiltonians:             18.669    18.669   0.1% |
 Communicate:                                0.148     0.148   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.623     5.623   0.0% |
LCAO initialization:                       303.517     0.449   0.0% |
 LCAO eigensolver:                          13.813     0.008   0.0% |
  Calculate projections:                     0.217     0.217   0.0% |
  DenseAtomicCorrection:                     0.191     0.191   0.0% |
  Distribute overlap matrix:                 0.042     0.042   0.0% |
  Orbital Layouts:                           3.914     3.914   0.0% |
  Potential matrix:                          9.229     9.229   0.0% |
  Sum over cells:                            0.213     0.213   0.0% |
 LCAO to grid:                             286.678   286.678   1.2% |
 Set positions (LCAO WFS):                   2.577     0.645   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.459     1.459   0.0% |
  ST tci:                                    0.379     0.379   0.0% |
  mktci:                                     0.090     0.090   0.0% |
PWDescriptor:                                0.781     0.781   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               23843.519  1262.114   5.1% |-|
 Davidson:                               20195.688  3904.669  15.9% |-----|
  Apply H:                                1651.282  1618.999   6.6% |--|
   HMM T:                                   32.283    32.283   0.1% |
  Subspace diag:                          3131.599     0.057   0.0% |
   calc_h_matrix:                         2199.904   588.551   2.4% ||
    Apply H:                              1611.352  1579.042   6.4% |--|
     HMM T:                                 32.310    32.310   0.1% |
   diagonalize:                             87.484    87.484   0.4% |
   rotate_psi:                             844.155   844.155   3.4% ||
  calc. matrices:                         6912.723  3653.160  14.9% |-----|
   Apply H:                               3259.563  3195.956  13.0% |----|
    HMM T:                                  63.607    63.607   0.3% |
  diagonalize:                            2813.106  2813.106  11.5% |----|
  rotate_psi:                             1782.309  1782.309   7.3% |--|
 Density:                                 1547.640     0.011   0.0% |
  Atomic density matrices:                   3.869     3.869   0.0% |
  Mix:                                     617.852   617.852   2.5% ||
  Multipole moments:                         0.200     0.200   0.0% |
  Pseudo density:                          925.707   925.698   3.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              772.128     3.461   0.0% |
  Atomic:                                  134.362    96.913   0.4% |
   XC Correction:                           37.448    37.448   0.2% |
  Calculate atomic Hamiltonians:           482.411   482.411   2.0% ||
  Communicate:                               2.240     2.240   0.0% |
  Poisson:                                   1.800     1.800   0.0% |
  XC 3D grid:                              147.855   147.855   0.6% |
 Orthonormalize:                            65.949     0.003   0.0% |
  calc_s_matrix:                            11.987    11.987   0.0% |
  inverse-cholesky:                          1.007     1.007   0.0% |
  projections:                              35.663    35.663   0.1% |
  rotate_psi_s:                             17.289    17.289   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      88.161    88.161   0.4% |
-------------------------------------------------------------------
Total:                                             24561.717 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 20:27:07 2023
