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

User:   lacmarco@node505.cluster
Date:   Mon Mar 27 07:00:20 2023
Arch:   x86_64
Pid:    33957
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: -8007837.612181

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): 33971, 34027
  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: 42*35*140 grid
  Fine grid: 84*70*280 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 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.94 MiB
  Calculator: 471.47 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:02:28  -146.764583
iter:   2 07:03:17  -138.980702  -1.27  -1.20
iter:   3 07:04:07  -144.344862  -1.54  -1.25
iter:   4 07:04:57  -136.664178  -1.37  -1.24
iter:   5 07:05:47  -127.571605  -0.66  -1.29
iter:   6 07:06:38  -121.987011  -1.34  -1.60
iter:   7 07:07:29  -115.726648  -1.82  -1.77
iter:   8 07:08:19  -114.135900  -2.19  -1.82
iter:   9 07:09:11  -113.481942  -2.13  -1.90
iter:  10 07:10:01  -114.653218  -2.36  -2.02
iter:  11 07:10:52  -112.946536  -2.85  -1.97
iter:  12 07:11:42  -112.942935  -3.09  -2.15
iter:  13 07:12:33  -112.727104c -2.99  -2.20
iter:  14 07:13:24  -112.658014c -3.24  -2.30
iter:  15 07:14:14  -112.582783c -3.22  -2.37
iter:  16 07:15:06  -112.605349c -3.69  -2.65
iter:  17 07:15:57  -112.630556c -3.81  -2.63
iter:  18 07:16:49  -112.549591c -3.83  -2.65
iter:  19 07:17:39  -112.547192c -4.33  -3.04
iter:  20 07:18:32  -112.546935c -4.95  -3.21
iter:  21 07:19:23  -112.546823c -4.69  -3.24
iter:  22 07:20:13  -112.545664c -5.40  -3.44
iter:  23 07:21:04  -112.546252c -5.55  -3.52
iter:  24 07:21:54  -112.545113c -5.84  -3.60
iter:  25 07:22:45  -112.545600c -5.90  -3.72
iter:  26 07:23:35  -112.545464c -6.09  -3.81
iter:  27 07:24:26  -112.545509c -6.46  -3.93
iter:  28 07:25:16  -112.545344c -6.36  -3.96
iter:  29 07:26:06  -112.545805c -6.82  -4.06c
iter:  30 07:26:57  -112.545352c -6.43  -4.06c
iter:  31 07:27:49  -112.545525c -7.01  -4.21c
iter:  32 07:28:40  -112.545451c -7.39  -4.39c
iter:  33 07:29:30  -112.545434c -7.35  -4.45c
iter:  34 07:30:20  -112.545391c -7.63c -4.50c

Converged after 34 iterations.

Dipole moment: (2.148390, 0.149347, -0.033334) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.067109
Potential:      +17.923301
External:        +0.000000
XC:             +61.753551
Entropy (-ST):   -2.287759
Local:           -3.011254
--------------------------
Free energy:   -113.689270
Extrapolated:  -112.545391

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.46537    1.51782
  0   293     -0.43982    1.41826
  0   294     -0.39936    1.23859
  0   295     -0.37499    1.12085

  1   292     -0.42693    1.36368
  1   293     -0.40067    1.24476
  1   294     -0.37848    1.13802
  1   295     -0.35300    1.01147


Fermi level: -0.35070

No gap

Forces in eV/Ang:
  0 Pd    0.17308    0.06053    0.54626
  1 Au   -0.06793   -0.12416   -0.22496
  2 Pd    0.00787    0.07131    0.11297
  3 Pd    0.27910   -0.04651    0.02890
  4 Pd   -0.33201    0.09926   -0.21418
  5 Pd   -0.06960   -0.01864   -0.16349
  6 Au   -0.03404    0.07170   -0.07837
  7 Pd   -0.28221   -0.20692    0.09845
  8 Pd    0.31919   -0.13364   -0.02200
  9 Pd    0.09322   -0.19035    0.11330
 10 Pd   -0.05306   -0.06762   -0.06738
 11 Pd    0.01369   -0.02568    0.03005
 12 Pd   -0.07900   -0.33750    0.02106
 13 Pd   -0.07370    0.17607   -0.08605
 14 Pd    0.04253   -0.16845    0.02128
 15 Pd    0.08113   -0.04384   -0.16949
 16 Pd   -0.18043   -0.23828   -0.23964
 17 Au    0.03063   -0.05476   -0.36870
 18 Pd    0.21691   -0.05237    0.11342
 19 Pd    0.20686   -0.26508    0.34420
 20 Pd    0.17470    0.08107   -0.06352
 21 Pd   -0.12724   -0.18356   -0.05222
 22 Pd   -0.10243    0.11909   -0.14427
 23 Au   -0.07544   -0.15183    0.50041
 24 Pd    0.07567    0.15220    0.08729
 25 Pd    0.02800   -0.19020    0.13354
 26 Pd   -0.05223    0.05897    0.06768
 27 Pd   -0.17474    0.12433   -0.28218
 28 Pd    0.16213    0.18740   -0.10681
 29 Pd    0.03919   -0.01097    0.00453
 30 Pd   -0.22558    0.21492   -0.07471
 31 Pd    0.18113    0.23302   -0.23117
 32 Au   -0.01437   -0.01492   -0.07258
 33 Pd   -0.06379    0.16238   -0.15931
 34 Pd    0.01913    0.25889   -0.02636
 35 Au    0.14187    0.12116    0.76490
 36 Pd   -0.18442    0.17407    0.00165
 37 Au    0.12786    0.22741    0.27869
 38 Pd   -0.21965   -0.06619   -0.39707

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296955    0.006053   10.123640    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067687    2.185795   10.046518    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588187    4.037185   10.899536    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820477    1.827192   10.891129    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246447    3.673611   11.686046    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477855    1.463611   11.691115    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.968491    3.304488   12.518852    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148842    1.078413   12.536534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721902    2.917585   13.343715    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.904473    0.713703   13.357244    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376925    2.557818   14.158402    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588769    0.363800   14.168144    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066579    2.164461   14.986470    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272277    0.017607   14.975759    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796820    1.814998   15.805718    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595512    4.025671   15.786640    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.466772    1.441647   16.598850    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.282711    3.658209   16.585945    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198754    1.093869   17.453381    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992581    3.270810   17.476460    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.912621    0.740845   18.254912    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677259    2.912592   18.256043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577156    0.378278   19.066062    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374687    2.549397   19.130530    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876878    4.411643   10.077743    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666944    6.575614   10.082368    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.377008    6.234163   10.895007    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.057005    5.874330   11.679246    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782940    5.514268   12.516008    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488735    5.128063   13.346367    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.154506    4.784283   14.157668    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.682257    6.617937   14.961247    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867874    4.394930   14.977106    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375852    6.244504   15.787659    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076393    5.887786   16.620178    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.780914    5.507644   17.518529    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466374    5.146567   18.261430    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.189850    4.785532   19.108359    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.949931    6.954384   19.040782    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:31:36  -121.051740  -1.47
iter:   2 07:32:27  -162.125060  -1.11  -1.76
iter:   3 07:33:18  -117.218765  -1.77  -1.38
iter:   4 07:34:09  -113.162302  -2.15  -1.97
iter:   5 07:35:00  -112.994133  -3.03  -2.40
iter:   6 07:35:51  -113.056729c -3.17  -2.47
iter:   7 07:36:43  -112.840653c -3.63  -2.41
iter:   8 07:37:34  -112.797945c -3.48  -2.67
iter:   9 07:38:25  -112.786875c -3.92  -2.85
iter:  10 07:39:18  -112.780984c -4.37  -2.98
iter:  11 07:40:12  -112.780129c -4.90  -3.09
iter:  12 07:41:04  -112.778942c -4.60  -3.14
iter:  13 07:41:55  -112.783348c -4.79  -3.31
iter:  14 07:42:49  -112.777431c -5.00  -3.12
iter:  15 07:43:49  -112.777110c -5.54  -3.50
iter:  16 07:44:41  -112.776634c -5.36  -3.60
iter:  17 07:45:32  -112.777053c -5.44  -3.69
iter:  18 07:46:24  -112.776613c -5.99  -3.83
iter:  19 07:47:14  -112.776239c -6.12  -3.91
iter:  20 07:48:07  -112.776625c -6.25  -3.74
iter:  21 07:49:10  -112.776385c -6.38  -3.96
iter:  22 07:50:02  -112.776245c -6.77  -4.13c
iter:  23 07:50:58  -112.776316c -6.86  -4.23c
iter:  24 07:51:51  -112.776195c -7.00  -4.27c
iter:  25 07:52:44  -112.776110c -6.89  -4.43c
iter:  26 07:53:36  -112.776372c -7.31  -4.38c
iter:  27 07:54:28  -112.776254c -7.32  -4.36c
iter:  28 07:55:22  -112.776228c -7.47c -4.71c

Converged after 28 iterations.

Dipole moment: (1.943903, -0.391249, 0.022480) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.918631
Potential:      +24.767232
External:        +0.000000
XC:             +62.516071
Entropy (-ST):   -2.282579
Local:           -2.999610
--------------------------
Free energy:   -113.917518
Extrapolated:  -112.776228

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.47643    1.51379
  0   293     -0.45083    1.41355
  0   294     -0.40855    1.22457
  0   295     -0.38784    1.12428

  1   292     -0.44194    1.37602
  1   293     -0.41296    1.24539
  1   294     -0.39222    1.14578
  1   295     -0.36487    1.01005


Fermi level: -0.36286

No gap

Forces in eV/Ang:
  0 Pd    0.11745    0.03620    0.28046
  1 Au    0.05844   -0.05250    0.00629
  2 Pd   -0.02068    0.02733    0.03678
  3 Pd    0.04706   -0.00653    0.04017
  4 Pd   -0.08806   -0.01840   -0.15061
  5 Pd   -0.04826    0.00906   -0.13229
  6 Au   -0.08734   -0.04113   -0.06165
  7 Pd   -0.04355    0.07226    0.03294
  8 Pd    0.03460   -0.05219   -0.00980
  9 Pd    0.04886    0.06506   -0.04937
 10 Pd    0.01487   -0.02293   -0.13540
 11 Pd    0.01337   -0.01232   -0.09714
 12 Pd    0.03261   -0.02928   -0.06574
 13 Pd   -0.01842   -0.04413   -0.02014
 14 Pd   -0.00634    0.07225   -0.07979
 15 Pd   -0.07457    0.06259    0.00170
 16 Pd    0.03180    0.03400   -0.01228
 17 Au    0.04897   -0.02430    0.17066
 18 Pd    0.08372    0.03619    0.06003
 19 Pd    0.02740    0.00805    0.14493
 20 Pd    0.08097   -0.01456   -0.00816
 21 Pd    0.06098   -0.05019   -0.06106
 22 Pd   -0.09963    0.02328   -0.09429
 23 Au   -0.00287    0.12046    0.05554
 24 Pd    0.03210   -0.00836    0.07544
 25 Pd    0.08405   -0.00519    0.06343
 26 Pd   -0.04549    0.05148    0.01853
 27 Pd   -0.17045   -0.06926   -0.08625
 28 Pd   -0.00318    0.00965    0.04600
 29 Pd    0.01466   -0.03025    0.00689
 30 Pd    0.00228    0.05851   -0.12282
 31 Pd   -0.03682   -0.08374    0.05581
 32 Au    0.01123    0.04809    0.12737
 33 Pd   -0.05272   -0.03965   -0.02062
 34 Pd    0.06482   -0.04755   -0.05247
 35 Au    0.06690   -0.03959    0.24922
 36 Pd    0.08540   -0.05008   -0.03425
 37 Au   -0.09389    0.00708   -0.01857
 38 Pd   -0.17018    0.00013   -0.16418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314250    0.011523   10.167518    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073306    2.177157   10.042903    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585885    4.041811   10.906091    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.831474    1.825515   10.896457    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229558    3.673352   11.664018    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470778    1.464325   11.672245    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.957466    3.300996   12.510015    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.138202    1.082977   12.542352    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732198    2.908800   13.342124    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912079    0.717734   13.353581    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377661    2.553786   14.141025    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590621    0.361839   14.157197    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068918    2.154443   14.979077    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268662    0.015782   14.971701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796893    1.820307   15.796661    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588235    4.032250   15.783555    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.467048    1.441062   16.592746    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289117    3.654264   16.599051    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212896    1.097149   17.462705    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999844    3.266625   17.500334    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925619    0.740689   18.252712    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682030    2.903076   18.247783    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563345    0.383350   19.052073    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.372884    2.560750   19.146824    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882156    4.413602   10.088389    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677463    6.571311   10.092485    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370596    6.241416   10.898518    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.033387    5.868521   11.663538    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.785706    5.519047   12.519397    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491235    5.124261   13.347273    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150403    4.795395   14.141643    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681400    6.612516   14.963389    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.868928    4.400349   14.990815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.368358    6.242946   15.782122    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084457    5.887163   16.613440    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.791605    5.505294   17.562939    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472933    5.143998   18.257397    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.181186    4.790782   19.111559    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925474    6.953115   19.013598    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:56:45  -114.924959  -2.10
iter:   2 07:57:38  -134.749942  -1.59  -2.05
iter:   3 07:58:31  -114.594653  -2.16  -1.59
iter:   4 07:59:23  -112.909499  -2.65  -2.18
iter:   5 08:00:15  -112.864353  -3.42  -2.79
iter:   6 08:01:08  -112.852014c -4.02  -2.91
iter:   7 08:02:01  -112.852550c -4.48  -3.05
iter:   8 08:02:53  -112.842135c -4.35  -3.05
iter:   9 08:03:45  -112.843766c -4.87  -3.30
iter:  10 08:04:37  -112.840503c -5.14  -3.34
iter:  11 08:05:29  -112.839848c -5.18  -3.51
iter:  12 08:06:21  -112.841928c -5.25  -3.64
iter:  13 08:07:15  -112.839780c -5.53  -3.59
iter:  14 08:08:09  -112.839782c -6.06  -3.66
iter:  15 08:09:03  -112.839685c -5.95  -3.90
iter:  16 08:09:55  -112.839584c -6.11  -4.11c
iter:  17 08:10:50  -112.839782c -6.50  -4.22c
iter:  18 08:11:43  -112.839513c -6.84  -4.16c
iter:  19 08:12:36  -112.839413c -6.89  -4.36c
iter:  20 08:13:30  -112.839521c -7.38  -4.44c
iter:  21 08:14:23  -112.839393c -7.16  -4.47c
iter:  22 08:15:16  -112.839440c -7.54c -4.58c

Converged after 22 iterations.

Dipole moment: (1.733604, -0.310143, 0.010266) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.570332
Potential:      +24.374246
External:        +0.000000
XC:             +62.493837
Entropy (-ST):   -2.273857
Local:           -3.000263
--------------------------
Free energy:   -113.976368
Extrapolated:  -112.839440

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.48347    1.51081
  0   293     -0.45823    1.41167
  0   294     -0.41619    1.22359
  0   295     -0.39612    1.12639

  1   292     -0.44849    1.37044
  1   293     -0.42130    1.24775
  1   294     -0.39775    1.13440
  1   295     -0.37261    1.00955


Fermi level: -0.37070

No gap

Forces in eV/Ang:
  0 Pd    0.07971   -0.00494    0.08712
  1 Au    0.08830   -0.01795    0.01499
  2 Pd   -0.03516    0.01154   -0.00354
  3 Pd   -0.02975    0.02526   -0.00903
  4 Pd   -0.00773   -0.04267   -0.11860
  5 Pd   -0.01670    0.00895   -0.09671
  6 Au   -0.01931    0.02345    0.04601
  7 Pd    0.02507    0.05280    0.05413
  8 Pd   -0.07559    0.04026    0.01129
  9 Pd   -0.01788    0.05233   -0.00139
 10 Pd    0.03889    0.04585    0.01022
 11 Pd    0.00899    0.01757   -0.03927
 12 Pd    0.01350    0.07280   -0.00014
 13 Pd    0.00265   -0.04098   -0.00074
 14 Pd   -0.01995    0.03654   -0.05534
 15 Pd    0.01020    0.01424    0.02325
 16 Pd    0.07668    0.05373   -0.01457
 17 Au    0.03708   -0.03034   -0.01277
 18 Pd    0.03981    0.00966    0.00969
 19 Pd   -0.00350    0.05063    0.05852
 20 Pd    0.00033   -0.03812   -0.01180
 21 Pd    0.08178    0.00273   -0.03592
 22 Pd   -0.01473   -0.00062   -0.06078
 23 Au   -0.01941    0.05931    0.00156
 24 Pd    0.02436   -0.03492    0.05271
 25 Pd    0.06212    0.03205    0.03185
 26 Pd   -0.03433    0.00766   -0.02684
 27 Pd   -0.07812   -0.09263   -0.00389
 28 Pd   -0.07400   -0.03146    0.08421
 29 Pd   -0.01175   -0.00285    0.00465
 30 Pd    0.02784   -0.06180   -0.00889
 31 Pd   -0.05198   -0.04921    0.07550
 32 Au   -0.03537   -0.01341    0.04113
 33 Pd    0.02853   -0.05698   -0.03701
 34 Pd    0.01432   -0.07397   -0.06657
 35 Au    0.01765   -0.01907    0.10843
 36 Pd    0.07736   -0.04966   -0.01471
 37 Au   -0.07345    0.00729   -0.01847
 38 Pd   -0.13836    0.04009   -0.04883

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334385    0.013428   10.202564    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087761    2.169941   10.041218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579880    4.046022   10.909209    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.834184    1.828170   10.897321    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.218508    3.668020   11.635879    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464946    1.465702   11.649111    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950268    3.304138   12.512886    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.134877    1.090077   12.553709    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728243    2.910171   13.343000    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913177    0.724772   13.353420    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383139    2.558456   14.135632    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592788    0.363486   14.147786    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070839    2.157858   14.976695    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266912    0.011061   14.969140    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794422    1.825681   15.785397    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588159    4.036194   15.783956    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476538    1.446114   16.585565    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.297315    3.647662   16.597395    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226438    1.099139   17.468794    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004329    3.269624   17.521630    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932322    0.735862   18.249410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694502    2.897956   18.238850    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555044    0.386455   19.036292    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368436    2.571876   19.158730    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888576    4.410844   10.101104    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690845    6.572361   10.102424    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362554    6.245825   10.896523    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.011240    5.854016   11.654070    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.777475    5.518221   12.531988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.490815    5.122360   13.348345    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150471    4.792569   14.133767    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675425    6.605963   14.972760    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863813    4.400068   15.000977    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.369247    6.235751   15.772720    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089682    5.878886   16.600742    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.799710    5.503032   17.603963    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484697    5.137686   18.253782    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.168598    4.796421   19.113209    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.893443    6.957911   18.991965    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:16:32  -113.472233  -2.23
iter:   2 08:17:25  -121.814273  -2.08  -2.32
iter:   3 08:18:15  -113.296228  -2.56  -1.78
iter:   4 08:19:07  -112.888961  -3.19  -2.45
iter:   5 08:19:59  -112.885532  -3.87  -3.04
iter:   6 08:20:51  -112.879209c -4.49  -3.07
iter:   7 08:21:43  -112.877648c -4.60  -3.21
iter:   8 08:22:35  -112.875400c -4.71  -3.34
iter:   9 08:23:27  -112.877419c -5.18  -3.55
iter:  10 08:24:19  -112.874643c -5.36  -3.54
iter:  11 08:25:12  -112.874499c -5.48  -3.66
iter:  12 08:26:02  -112.874799c -5.79  -3.79
iter:  13 08:26:54  -112.874407c -6.12  -3.95
iter:  14 08:27:47  -112.874499c -6.20  -3.94
iter:  15 08:28:39  -112.874306c -6.43  -4.13c
iter:  16 08:29:31  -112.874594c -6.75  -4.16c
iter:  17 08:30:25  -112.874446c -6.90  -4.16c
iter:  18 08:31:16  -112.874483c -6.83  -4.27c
iter:  19 08:32:08  -112.874447c -7.13  -4.37c
iter:  20 08:33:02  -112.874416c -7.30  -4.44c
iter:  21 08:33:56  -112.874456c -7.25  -4.51c
iter:  22 08:34:51  -112.874370c -7.66c -4.64c

Converged after 22 iterations.

Dipole moment: (1.412800, -0.450549, 0.024867) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -195.300170
Potential:      +24.105553
External:        +0.000000
XC:             +62.431068
Entropy (-ST):   -2.262935
Local:           -2.979354
--------------------------
Free energy:   -114.005838
Extrapolated:  -112.874370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.49106    1.50648
  0   293     -0.46618    1.40833
  0   294     -0.42392    1.21868
  0   295     -0.40589    1.13137

  1   292     -0.45575    1.36397
  1   293     -0.42915    1.24347
  1   294     -0.40360    1.12009
  1   295     -0.38195    1.01242


Fermi level: -0.37946

No gap

Forces in eV/Ang:
  0 Pd    0.04820   -0.03259   -0.03870
  1 Au    0.07056    0.00691    0.02002
  2 Pd   -0.02517    0.00076   -0.00839
  3 Pd   -0.04559    0.02875   -0.02050
  4 Pd    0.02690   -0.05243   -0.05604
  5 Pd    0.01302    0.00167    0.00426
  6 Au   -0.00850    0.00297    0.02723
  7 Pd    0.02631    0.01042    0.03667
  8 Pd   -0.03728    0.04853    0.00755
  9 Pd   -0.05036   -0.00515    0.03909
 10 Pd   -0.02291    0.02351   -0.01164
 11 Pd    0.01475    0.03462   -0.01455
 12 Pd    0.01109    0.01624    0.05317
 13 Pd   -0.00026    0.00136    0.00516
 14 Pd    0.00468   -0.02944    0.02779
 15 Pd    0.00587   -0.00336    0.01667
 16 Pd    0.04854    0.00081   -0.00562
 17 Au    0.02347   -0.01194   -0.00313
 18 Pd   -0.01390   -0.02134    0.00419
 19 Pd    0.00603    0.04182    0.02163
 20 Pd   -0.02084   -0.02089   -0.02380
 21 Pd    0.02690    0.01417   -0.02263
 22 Pd    0.02199   -0.01287   -0.05100
 23 Au   -0.00020    0.00947   -0.03341
 24 Pd    0.01281   -0.01108    0.01548
 25 Pd    0.00005    0.02544    0.02575
 26 Pd   -0.00078   -0.01345   -0.02933
 27 Pd   -0.00600   -0.02135    0.02778
 28 Pd   -0.04943    0.00647    0.03967
 29 Pd   -0.01808    0.02395   -0.02663
 30 Pd   -0.00537   -0.04545   -0.00976
 31 Pd   -0.02726   -0.00766    0.04971
 32 Au    0.01859   -0.01692    0.05840
 33 Pd    0.05126    0.00872   -0.03845
 34 Pd   -0.00786   -0.02202   -0.01168
 35 Au   -0.03543    0.00622    0.00525
 36 Pd    0.03175   -0.01056   -0.01634
 37 Au   -0.02962   -0.00882   -0.01485
 38 Pd   -0.05669    0.04317    0.01788

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.346338    0.010319   10.209667    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099857    2.168368   10.042697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575352    4.047503   10.909610    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.830535    1.832049   10.895499    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217541    3.660516   11.620901    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464663    1.466210   11.643151    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946620    3.304813   12.515767    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.135992    1.092841   12.561225    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724447    2.915412   13.343908    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.907948    0.725508   13.358157    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381194    2.561733   14.131151    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595284    0.367935   14.143084    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072724    2.158876   14.982264    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.266043    0.010479   14.968748    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794655    1.823199   15.785954    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588225    4.037127   15.785532    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484160    1.446664   16.582489    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302535    3.644430   16.597536    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229015    1.097051   17.471637    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007047    3.274591   17.531414    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.932592    0.732450   18.245435    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700485    2.897489   18.233363    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554664    0.386129   19.025176    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.367289    2.576082   19.159234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892068    4.409405   10.106678    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694460    6.575002   10.108827    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.360218    6.245800   10.892926    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003605    5.848257   11.653711    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.770271    5.519735   12.539501    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.488775    5.124634   13.345250    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.148972    4.787851   14.129217    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671083    6.603598   14.980632    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.865357    4.398435   15.011639    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.375008    6.235669   15.765257    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.090540    5.874954   16.596188    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.798063    5.503360   17.618160    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.491273    5.135212   18.250608    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.161819    4.797264   19.112426    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.877407    6.964025   18.986706    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:36:15  -112.924890  -2.84
iter:   2 08:37:07  -113.326106  -3.35  -2.92
iter:   3 08:37:58  -112.902014  -3.68  -2.36
iter:   4 08:38:48  -112.887895  -4.44  -3.13
iter:   5 08:39:40  -112.886605c -4.95  -3.39
iter:   6 08:40:32  -112.885870c -5.05  -3.47
iter:   7 08:41:23  -112.885659c -5.19  -3.60
iter:   8 08:42:16  -112.885481c -5.54  -3.77
iter:   9 08:43:08  -112.887446c -5.72  -3.81
iter:  10 08:43:59  -112.885528c -5.98  -3.68
iter:  11 08:44:50  -112.885578c -6.15  -4.01c
iter:  12 08:45:43  -112.885515c -6.35  -4.13c
iter:  13 08:46:36  -112.885443c -6.57  -4.23c
iter:  14 08:47:27  -112.885348c -6.81  -4.41c
iter:  15 08:48:20  -112.885562c -7.07  -4.54c
iter:  16 08:49:13  -112.885319c -7.28  -4.38c
iter:  17 08:50:06  -112.885380c -7.56c -4.59c

Converged after 17 iterations.

Dipole moment: (1.530438, -0.640668, 0.048703) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -194.522748
Potential:      +23.418978
External:        +0.000000
XC:             +62.315350
Entropy (-ST):   -2.259323
Local:           -2.967298
--------------------------
Free energy:   -114.015041
Extrapolated:  -112.885380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.49171    1.50355
  0   293     -0.46721    1.40663
  0   294     -0.42441    1.21420
  0   295     -0.40822    1.13577

  1   292     -0.45693    1.36285
  1   293     -0.42980    1.23972
  1   294     -0.40336    1.11182
  1   295     -0.38328    1.01187


Fermi level: -0.38090

No gap

Forces in eV/Ang:
  0 Pd    0.02406   -0.01889   -0.03017
  1 Au    0.03556    0.00158    0.01300
  2 Pd   -0.00555   -0.00007    0.00554
  3 Pd   -0.00587    0.00504    0.01417
  4 Pd    0.01311   -0.02452   -0.02571
  5 Pd    0.00057   -0.00802    0.01810
  6 Au    0.00933    0.00233    0.04360
  7 Pd    0.00679   -0.00536   -0.00028
  8 Pd   -0.03179    0.02058   -0.00606
  9 Pd   -0.01089   -0.00884    0.02102
 10 Pd   -0.01486    0.02646   -0.00681
 11 Pd   -0.00706    0.01860   -0.02236
 12 Pd    0.00466    0.00891    0.04478
 13 Pd   -0.00690   -0.00439    0.00805
 14 Pd    0.01363   -0.02401    0.02467
 15 Pd    0.02844    0.00025    0.00874
 16 Pd    0.02459    0.00355   -0.00947
 17 Au    0.00367    0.00272   -0.02093
 18 Pd   -0.02300   -0.00913    0.00413
 19 Pd    0.00063    0.01007    0.00884
 20 Pd   -0.00598   -0.01410   -0.01733
 21 Pd    0.00676    0.01397   -0.01731
 22 Pd    0.00483   -0.01098   -0.04456
 23 Au   -0.00435    0.00294   -0.03945
 24 Pd    0.00673    0.00347    0.00986
 25 Pd   -0.00171    0.01008    0.03403
 26 Pd   -0.00066   -0.00237   -0.01040
 27 Pd    0.01745    0.01116    0.00961
 28 Pd   -0.02644   -0.00142    0.01799
 29 Pd   -0.00489    0.02043   -0.03382
 30 Pd   -0.00450   -0.02553   -0.00592
 31 Pd   -0.00179   -0.00791    0.02331
 32 Au    0.00110   -0.02285    0.01724
 33 Pd    0.02842   -0.00459   -0.03061
 34 Pd   -0.01635   -0.00976    0.00362
 35 Au   -0.01906    0.00969   -0.00242
 36 Pd   -0.01454    0.01144   -0.03522
 37 Au   -0.00276    0.00044   -0.01151
 38 Pd   -0.01637    0.01549    0.03029

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    14.622    14.621   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     79.690    79.690   1.2% |
Hamiltonian:                                12.268     0.054   0.0% |
 Atomic:                                     2.835     1.896   0.0% |
  XC Correction:                             0.939     0.939   0.0% |
 Calculate atomic Hamiltonians:              5.379     5.379   0.1% |
 Communicate:                                0.307     0.307   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.653     3.653   0.1% |
LCAO initialization:                        67.543     0.398   0.0% |
 LCAO eigensolver:                           5.438     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.045     0.045   0.0% |
  Distribute overlap matrix:                 0.206     0.206   0.0% |
  Orbital Layouts:                           0.363     0.363   0.0% |
  Potential matrix:                          4.745     4.745   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              60.280    60.280   0.9% |
 Set positions (LCAO WFS):                   1.427     0.377   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.651     0.651   0.0% |
  ST tci:                                    0.308     0.308   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.530     0.530   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                                6396.558   181.709   2.8% ||
 Davidson:                                5494.919  1145.071  17.3% |------|
  Apply H:                                 464.058   454.285   6.9% |--|
   HMM T:                                    9.774     9.774   0.1% |
  Subspace diag:                           920.776     0.034   0.0% |
   calc_h_matrix:                          639.013   169.712   2.6% ||
    Apply H:                               469.301   458.924   7.0% |--|
     HMM T:                                 10.377    10.377   0.2% |
   diagonalize:                             18.153    18.153   0.3% |
   rotate_psi:                             263.576   263.576   4.0% |-|
  calc. matrices:                         2011.186  1084.902  16.4% |------|
   Apply H:                                926.284   906.792  13.7% |----|
    HMM T:                                  19.492    19.492   0.3% |
  diagonalize:                             422.028   422.028   6.4% |--|
  rotate_psi:                              531.799   531.799   8.1% |--|
 Density:                                  422.236     0.006   0.0% |
  Atomic density matrices:                   1.801     1.801   0.0% |
  Mix:                                     160.849   160.849   2.4% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          259.461   259.455   3.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              277.523     1.339   0.0% |
  Atomic:                                   48.725    26.402   0.4% |
   XC Correction:                           22.324    22.324   0.3% |
  Calculate atomic Hamiltonians:           135.598   135.598   2.1% ||
  Communicate:                               2.879     2.879   0.0% |
  Poisson:                                   1.039     1.039   0.0% |
  XC 3D grid:                               87.942    87.942   1.3% ||
 Orthonormalize:                            20.171     0.002   0.0% |
  calc_s_matrix:                             3.378     3.378   0.1% |
  inverse-cholesky:                          0.373     0.373   0.0% |
  projections:                              10.916    10.916   0.2% |
  rotate_psi_s:                              5.501     5.501   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.773    30.773   0.5% |
-------------------------------------------------------------------
Total:                                              6602.025 100.0%

Memory usage: 929.10 MiB
Date: Mon Mar 27 08:50:22 2023
