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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 02:17:06 2023
Arch:   x86_64
Pid:    71766
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: -8249978.888572

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: 171.75 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Pd     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 Au     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 Pd     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 Au    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 Au    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 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   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 02:18:57  -140.933138
iter:   2 02:19:39  -133.080739  -1.29  -1.20
iter:   3 02:20:20  -136.088512  -1.57  -1.26
iter:   4 02:21:01  -133.524057  -1.28  -1.25
iter:   5 02:21:46  -122.135909  -0.68  -1.29
iter:   6 02:22:28  -117.479753  -1.36  -1.62
iter:   7 02:23:09  -111.416073  -1.82  -1.79
iter:   8 02:23:51  -109.988188  -2.24  -1.83
iter:   9 02:24:31  -109.355991  -2.17  -1.90
iter:  10 02:25:13  -110.389075  -2.37  -2.03
iter:  11 02:25:55  -108.980314  -2.80  -1.99
iter:  12 02:26:39  -108.988279  -3.12  -2.17
iter:  13 02:27:33  -108.837685c -3.05  -2.21
iter:  14 02:28:14  -108.718675c -2.98  -2.27
iter:  15 02:28:57  -108.660969c -3.23  -2.38
iter:  16 02:29:39  -108.705674c -3.91  -2.54
iter:  17 02:30:22  -108.662132c -3.44  -2.53
iter:  18 02:31:04  -108.627985c -4.03  -2.67
iter:  19 02:31:48  -108.629363c -4.25  -2.91
iter:  20 02:32:30  -108.625258c -4.64  -2.99
iter:  21 02:33:11  -108.624130c -4.70  -3.11
iter:  22 02:33:53  -108.622996c -4.86  -3.29
iter:  23 02:34:34  -108.624805c -5.40  -3.45
iter:  24 02:35:15  -108.622052c -5.55  -3.40
iter:  25 02:35:57  -108.621946c -5.74  -3.68
iter:  26 02:36:40  -108.622042c -5.85  -3.80
iter:  27 02:37:38  -108.621921c -6.22  -3.88
iter:  28 02:38:20  -108.621923c -6.60  -3.98
iter:  29 02:39:04  -108.622386c -6.58  -4.04c
iter:  30 02:39:48  -108.621873c -6.55  -3.90
iter:  31 02:40:42  -108.621882c -6.76  -4.23c
iter:  32 02:41:24  -108.621912c -7.33  -4.38c
iter:  33 02:42:09  -108.621885c -7.42c -4.45c

Converged after 33 iterations.

Dipole moment: (0.540737, 2.062331, -0.243812) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -176.794050
Potential:      +17.785463
External:        +0.000000
XC:             +54.153950
Entropy (-ST):   -2.103284
Local:           -2.715606
--------------------------
Free energy:   -109.673527
Extrapolated:  -108.621885

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51168    1.50936
  0   283     -0.48294    1.39536
  0   284     -0.47237    1.34990
  0   285     -0.42840    1.14445

  1   282     -0.46397    1.31250
  1   283     -0.43803    1.19124
  1   284     -0.42457    1.12563
  1   285     -0.40494    1.02816


Fermi level: -0.39931

No gap

Forces in eV/Ang:
  0 Pd    0.11061    0.11350    0.53080
  1 Pd   -0.06060    0.09731    0.36423
  2 Pd    0.21263   -0.07652   -0.00725
  3 Au    0.22423    0.08297   -0.41892
  4 Pd   -0.04253    0.00761   -0.16503
  5 Pd    0.10326   -0.03151   -0.16762
  6 Pd   -0.30805    0.00238    0.10689
  7 Pd   -0.30489    0.30591   -0.02079
  8 Pd    0.18794   -0.12147    0.23732
  9 Pd    0.19199    0.19883    0.20230
 10 Pd   -0.05519   -0.08375   -0.06537
 11 Pd    0.09537    0.01947   -0.11100
 12 Pd    0.02632    0.08877   -0.24045
 13 Pd   -0.24420    0.08795    0.08550
 14 Pd   -0.06127    0.23660   -0.23553
 15 Pd   -0.23784   -0.27763   -0.36597
 16 Pd    0.20654   -0.14358   -0.10076
 17 Au    0.36341   -0.41030    0.04259
 18 Pd    0.00654   -0.07998    0.32546
 19 Pd    0.06719    0.02204    0.23204
 20 Pd   -0.16052    0.14077    0.12637
 21 Au   -0.25598   -0.07690    0.43380
 22 Pd    0.19442    0.07620   -0.04766
 23 Pd   -0.01075   -0.14977   -0.23315
 24 Pd   -0.19686   -0.04613    0.07012
 25 Au    0.04636   -0.13604   -0.58657
 26 Pd    0.16583   -0.11211    0.10676
 27 Pd   -0.31003   -0.04734   -0.26966
 28 Au   -0.16595   -0.20805    0.02818
 29 Pd    0.25571   -0.19037   -0.20538
 30 Pd    0.13757   -0.01145   -0.30335
 31 Au   -0.18847    0.14798    0.12830
 32 Pd   -0.17541   -0.14966    0.08883
 33 Au    0.24650    0.29737   -0.23682
 34 Pd    0.39214    0.17324    0.26852
 35 Pd   -0.21896    0.05195    0.04111
 36 Au   -0.18780    0.23795    0.74593
 37 Pd   -0.04849   -0.03607   -0.37988

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290709    0.011350   10.122094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068419    2.207942   10.105437    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608663    4.022402   10.887514    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.814990    1.840140   10.846347    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275394    3.664446   11.690961    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495142    1.462324   11.690702    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941090    3.297555   12.537378    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146574    1.129697   12.524610    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708777    2.918801   13.369646    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914350    0.752621   13.366144    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376712    2.556205   14.158602    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596936    0.368315   14.154039    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077112    2.207089   14.960319    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255227    0.008795   14.992914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786440    1.855503   15.780037    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563615    4.002291   15.766993    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505469    1.451117   16.612738    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315989    3.622656   16.627074    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177718    1.091108   17.474586    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978615    3.299521   17.465243    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879099    0.746814   18.273901    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664385    2.923258   18.304644    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606841    0.373989   19.075724    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381156    2.549603   19.057175    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849625    4.391810   10.076026    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668780    6.581030   10.010357    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398814    6.217055   10.898915    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043476    5.857163   11.680498    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.750133    5.474723   12.529507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510386    5.110123   13.325376    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.190820    4.761646   14.134804    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.645297    6.609433   14.997194    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.851770    4.381457   14.993247    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406881    6.258003   15.779907    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.113693    5.879222   16.649666    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.744832    5.500723   17.446150    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.466035    5.152955   18.335857    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.172215    4.759184   19.042501    ( 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 02:43:18  -114.308774  -1.40
iter:   2 02:44:05  -138.281644  -1.32  -1.85
iter:   3 02:44:55  -111.280540  -1.85  -1.49
iter:   4 02:45:43  -109.286327  -2.31  -2.05
iter:   5 02:46:29  -109.122310  -3.06  -2.37
iter:   6 02:47:15  -109.208059c -2.97  -2.45
iter:   7 02:48:01  -108.971320c -3.51  -2.40
iter:   8 02:48:46  -108.935195c -3.45  -2.68
iter:   9 02:49:32  -108.929175c -4.02  -2.89
iter:  10 02:50:20  -108.932402c -4.53  -2.98
iter:  11 02:51:23  -108.923929c -4.78  -2.98
iter:  12 02:52:14  -108.925941c -4.60  -3.10
iter:  13 02:52:59  -108.924714c -4.58  -3.18
iter:  14 02:53:45  -108.922135c -5.22  -3.25
iter:  15 02:54:33  -108.921632c -5.31  -3.50
iter:  16 02:55:15  -108.921961c -5.16  -3.63
iter:  17 02:56:00  -108.921404c -5.71  -3.75
iter:  18 02:56:45  -108.921594c -6.06  -3.81
iter:  19 02:57:30  -108.921341c -6.22  -3.87
iter:  20 02:58:15  -108.921442c -6.36  -3.91
iter:  21 02:58:59  -108.921184c -6.34  -3.98
iter:  22 02:59:45  -108.921180c -6.62  -4.20c
iter:  23 03:00:35  -108.921075c -6.87  -4.25c
iter:  24 03:01:25  -108.921184c -7.18  -4.28c
iter:  25 03:02:13  -108.921178c -6.94  -4.36c
iter:  26 03:03:00  -108.921295c -7.08  -4.59c
iter:  27 03:03:46  -108.921204c -7.46c -4.40c

Converged after 27 iterations.

Dipole moment: (0.835628, 2.070287, -0.248287) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -189.784966
Potential:      +29.020666
External:        +0.000000
XC:             +55.608825
Entropy (-ST):   -2.103775
Local:           -2.713842
--------------------------
Free energy:   -109.973092
Extrapolated:  -108.921204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52111    1.47857
  0   283     -0.50176    1.40064
  0   284     -0.49173    1.35772
  0   285     -0.44533    1.14131

  1   282     -0.48280    1.31817
  1   283     -0.44672    1.14810
  1   284     -0.43404    1.08557
  1   285     -0.41506    0.99092


Fermi level: -0.41688

No gap

Forces in eV/Ang:
  0 Pd    0.06718    0.06901    0.29461
  1 Pd   -0.00454    0.06710    0.22189
  2 Pd    0.05412    0.00241   -0.02401
  3 Au    0.08755   -0.00713   -0.11807
  4 Pd   -0.06535   -0.01244   -0.19623
  5 Pd   -0.05339    0.02534   -0.13435
  6 Pd    0.00309   -0.05917   -0.01953
  7 Pd   -0.00571   -0.06213    0.09294
  8 Pd    0.02938   -0.05402   -0.14068
  9 Pd   -0.01532   -0.05108   -0.15884
 10 Pd    0.01987    0.02321   -0.01207
 11 Pd    0.05457    0.01327   -0.12311
 12 Pd   -0.03432   -0.05252   -0.06697
 13 Pd   -0.02714   -0.01486   -0.02657
 14 Pd   -0.03966    0.05906    0.08225
 15 Pd    0.10286    0.07171    0.13854
 16 Pd    0.01574    0.07424   -0.01408
 17 Au   -0.05712    0.15058   -0.12048
 18 Pd    0.08891   -0.05052    0.25601
 19 Pd    0.08888   -0.04062    0.15516
 20 Pd   -0.02638   -0.00943    0.05399
 21 Au   -0.02939    0.03483    0.15038
 22 Pd    0.08012   -0.00498   -0.06053
 23 Pd   -0.06239   -0.05894   -0.14763
 24 Pd   -0.10270   -0.02657    0.07116
 25 Au    0.13382   -0.05847   -0.10585
 26 Pd   -0.04786    0.03698   -0.02479
 27 Pd   -0.10082   -0.04069   -0.14071
 28 Au   -0.01673    0.07236   -0.04893
 29 Pd    0.02317   -0.00358   -0.02827
 30 Pd    0.01458    0.03736   -0.01826
 31 Au   -0.01955   -0.02001    0.01016
 32 Pd   -0.11077    0.01673    0.03809
 33 Au   -0.00780   -0.17120    0.09325
 34 Pd    0.10484    0.02866    0.13179
 35 Pd    0.03763   -0.05060    0.08319
 36 Au   -0.11675    0.07650    0.10234
 37 Pd   -0.05921   -0.00877   -0.23029

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300854    0.021768   10.167502    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066668    2.217811   10.138924    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.619313    4.021152   10.884535    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829818    1.840963   10.824014    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266830    3.663131   11.664497    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490914    1.464682   11.671488    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935277    3.290621   12.537218    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139785    1.128502   12.535160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716013    2.909991   13.357807    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916393    0.750581   13.351460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377950    2.557264   14.155867    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605287    0.370271   14.137287    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073590    2.202673   14.947594    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.247127    0.008806   14.991493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780531    1.867217   15.785017    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570981    4.005184   15.776000    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511469    1.456996   16.609056    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.316538    3.632194   16.613712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188339    1.083543   17.511321    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990450    3.295171   17.488204    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872766    0.748525   18.282806    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655782    2.925825   18.331088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.620194    0.374930   19.067625    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373579    2.539645   19.035079    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833559    4.387750   10.085828    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.685499    6.571402    9.986103    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.396493    6.219171   10.898132    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.025362    5.851412   11.658487    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744830    5.479088   12.524299    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518249    5.105882   13.317921    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195299    4.765825   14.126566    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.639209    6.610040   15.000967    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.835182    4.380430   14.999523    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.410904    6.243767   15.786160    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.133929    5.886078   16.670602    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.744880    5.495795   17.456790    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.448493    5.166754   18.362894    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.164256    4.757426   19.007710    ( 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 03:04:47  -111.364704  -1.91
iter:   2 03:05:36  -125.811878  -1.57  -2.00
iter:   3 03:06:21  -110.581160  -2.11  -1.63
iter:   4 03:07:06  -109.200223  -2.67  -2.19
iter:   5 03:07:52  -109.050166  -3.27  -2.58
iter:   6 03:08:38  -109.050691c -3.72  -2.78
iter:   7 03:09:28  -109.016004c -4.26  -2.83
iter:   8 03:10:16  -109.009863c -4.22  -3.04
iter:   9 03:11:03  -109.008802c -4.54  -3.18
iter:  10 03:11:50  -109.007276c -5.10  -3.28
iter:  11 03:12:37  -109.006471c -5.01  -3.37
iter:  12 03:13:23  -109.006682c -5.17  -3.55
iter:  13 03:14:10  -109.010093c -5.41  -3.60
iter:  14 03:14:56  -109.006354c -5.65  -3.42
iter:  15 03:15:41  -109.006152c -5.74  -3.76
iter:  16 03:16:29  -109.006080c -6.00  -4.02c
iter:  17 03:17:26  -109.006083c -6.46  -4.13c
iter:  18 03:18:14  -109.005946c -6.77  -4.17c
iter:  19 03:19:00  -109.005922c -6.73  -4.32c
iter:  20 03:20:01  -109.005933c -7.12  -4.44c
iter:  21 03:20:49  -109.005871c -7.19  -4.50c
iter:  22 03:21:35  -109.005907c -7.53c -4.57c

Converged after 22 iterations.

Dipole moment: (-0.255975, 1.481625, -0.179783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -192.189874
Potential:      +30.914434
External:        +0.000000
XC:             +56.027179
Entropy (-ST):   -2.093767
Local:           -2.710762
--------------------------
Free energy:   -110.052790
Extrapolated:  -109.005907

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53140    1.47527
  0   283     -0.51221    1.39773
  0   284     -0.49804    1.33644
  0   285     -0.45493    1.13373

  1   282     -0.49521    1.32386
  1   283     -0.45860    1.15169
  1   284     -0.43615    1.04060
  1   285     -0.42249    0.97234


Fermi level: -0.42802

No gap

Forces in eV/Ang:
  0 Pd    0.07274    0.04658    0.10102
  1 Pd    0.01503   -0.00472    0.09202
  2 Pd   -0.03331    0.03423   -0.05158
  3 Au    0.01139   -0.01447   -0.07939
  4 Pd   -0.04211   -0.01852   -0.09469
  5 Pd   -0.02899    0.03987   -0.07581
  6 Pd    0.07473    0.00172    0.02641
  7 Pd    0.02131   -0.07904    0.11168
  8 Pd   -0.02952    0.03875   -0.06067
  9 Pd   -0.01982   -0.05354   -0.09427
 10 Pd    0.00522    0.04530   -0.04589
 11 Pd   -0.02087    0.00794    0.01422
 12 Pd   -0.02775   -0.05945    0.06826
 13 Pd    0.01740   -0.02412    0.01461
 14 Pd    0.01921   -0.05079    0.05167
 15 Pd    0.00786    0.05509    0.09503
 16 Pd   -0.05171    0.00938   -0.04777
 17 Au    0.02825    0.02698   -0.08719
 18 Pd    0.04752    0.05401    0.10517
 19 Pd   -0.02705   -0.04716    0.05667
 20 Pd    0.05033   -0.04093    0.03252
 21 Au    0.02756    0.01379    0.08112
 22 Pd    0.00574   -0.01957   -0.04931
 23 Pd   -0.03153    0.01969   -0.09047
 24 Pd   -0.01858    0.00414    0.04550
 25 Au    0.08349   -0.03789   -0.02821
 26 Pd   -0.05919    0.04051   -0.08082
 27 Pd   -0.04500   -0.07479   -0.01207
 28 Au    0.00290    0.02669   -0.01681
 29 Pd   -0.03225    0.03144    0.02613
 30 Pd   -0.01327    0.03483   -0.02540
 31 Au    0.02228   -0.02542   -0.02188
 32 Pd    0.00402    0.02034   -0.00468
 33 Au   -0.01576    0.00359    0.01720
 34 Pd    0.03063    0.03975    0.01164
 35 Pd    0.07069   -0.05045    0.07181
 36 Au   -0.05571    0.02911    0.04871
 37 Pd   -0.06905   -0.02190   -0.09311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316130    0.033181   10.202144    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067770    2.221090   10.166836    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.619740    4.025145   10.875733    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838406    1.839915   10.800737    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257423    3.660009   11.640443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486381    1.471097   11.652428    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941538    3.288848   12.542351    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.137674    1.119479   12.555037    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715731    2.911934   13.347664    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916087    0.744013   13.334984    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378508    2.563546   14.147368    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605640    0.372271   14.133256    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068614    2.193297   14.951557    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.244695    0.006106   14.994226    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781024    1.865567   15.791775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571765    4.011380   15.789116    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507652    1.458600   16.599601    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.324964    3.634644   16.596960    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198788    1.088628   17.541772    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990591    3.286953   17.506174    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876778    0.744352   18.291774    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654617    2.927842   18.356012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.627159    0.373069   19.057206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366419    2.538041   19.012219    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.823811    4.386668   10.096421    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703661    6.561298    9.968200    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388621    6.224729   10.886786    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009755    5.837823   11.647166    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.741881    5.482167   12.520505    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.518479    5.107318   13.317431    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.196118    4.772234   14.116943    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638726    6.607975   15.000164    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.828946    4.381580   15.001648    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412399    6.243332   15.788044    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.148880    5.896049   16.681526    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.753243    5.487232   17.471313    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.432763    5.177878   18.386479    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.150868    4.753181   18.979072    ( 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 03:22:45  -109.823284  -2.11
iter:   2 03:23:33  -111.925747  -2.18  -2.24
iter:   3 03:24:33  -109.927496  -2.56  -2.03
iter:   4 03:25:26  -109.080404  -3.28  -2.28
iter:   5 03:26:16  -109.059240  -3.71  -2.91
iter:   6 03:27:04  -109.050084c -4.22  -2.96
iter:   7 03:27:49  -109.045639c -4.47  -3.14
iter:   8 03:28:34  -109.044739c -4.68  -3.26
iter:   9 03:29:20  -109.045790c -5.02  -3.36
iter:  10 03:30:08  -109.044381c -5.24  -3.33
iter:  11 03:30:53  -109.043389c -5.30  -3.50
iter:  12 03:31:40  -109.043589c -5.48  -3.73
iter:  13 03:32:26  -109.043609c -5.95  -3.79
iter:  14 03:33:11  -109.043483c -6.18  -3.90
iter:  15 03:33:55  -109.043345c -6.00  -3.96
iter:  16 03:34:40  -109.043583c -6.25  -4.06c
iter:  17 03:35:25  -109.043250c -6.66  -4.02c
iter:  18 03:36:09  -109.043226c -6.96  -4.26c
iter:  19 03:36:58  -109.043204c -7.02  -4.35c
iter:  20 03:37:43  -109.043165c -6.97  -4.41c
iter:  21 03:38:27  -109.043170c -7.48c -4.59c

Converged after 21 iterations.

Dipole moment: (-1.249570, 1.085889, -0.133796) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.473158
Potential:      +31.894496
External:        +0.000000
XC:             +56.273588
Entropy (-ST):   -2.081298
Local:           -2.697447
--------------------------
Free energy:   -110.083819
Extrapolated:  -109.043170

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54363    1.47967
  0   283     -0.52194    1.39192
  0   284     -0.50231    1.30582
  0   285     -0.46404    1.12395

  1   282     -0.50692    1.32659
  1   283     -0.47340    1.16972
  1   284     -0.43816    0.99518
  1   285     -0.43085    0.95864


Fermi level: -0.43912

No gap

Forces in eV/Ang:
  0 Pd    0.05864    0.01002   -0.02716
  1 Pd    0.03087   -0.05271    0.00912
  2 Pd   -0.05885    0.02270   -0.04184
  3 Au   -0.02362    0.00029   -0.04044
  4 Pd   -0.01851   -0.01246    0.00227
  5 Pd   -0.00721    0.01191    0.01194
  6 Pd    0.03551   -0.01721    0.06931
  7 Pd    0.02574   -0.01980    0.07041
  8 Pd   -0.03434    0.03267    0.00926
  9 Pd   -0.01065    0.00438   -0.01300
 10 Pd   -0.03196    0.03233   -0.03204
 11 Pd   -0.03351    0.02515   -0.01580
 12 Pd    0.04167   -0.02451    0.05882
 13 Pd    0.01638   -0.00780    0.03573
 14 Pd    0.00616   -0.02057    0.00254
 15 Pd   -0.00836    0.00522    0.04061
 16 Pd   -0.01207    0.02830   -0.04658
 17 Au   -0.02348    0.01183   -0.06865
 18 Pd    0.02434    0.01727   -0.00021
 19 Pd    0.00051   -0.01958   -0.01639
 20 Pd    0.05480   -0.02509    0.00759
 21 Au    0.00357   -0.01126    0.01346
 22 Pd   -0.02550   -0.01716   -0.01161
 23 Pd   -0.00585    0.05410   -0.03761
 24 Pd    0.02922    0.01632   -0.00707
 25 Au    0.00493   -0.00304   -0.00557
 26 Pd    0.00548    0.01586   -0.05685
 27 Pd   -0.02698   -0.02503    0.04908
 28 Au    0.01410    0.01153   -0.00164
 29 Pd   -0.03415    0.03017    0.00611
 30 Pd   -0.01868   -0.00913   -0.00349
 31 Au    0.00747   -0.01225    0.01800
 32 Pd    0.04002   -0.01754    0.02989
 33 Au   -0.01356   -0.01399    0.01045
 34 Pd    0.01004    0.01848   -0.05492
 35 Pd    0.01013   -0.01059    0.01849
 36 Au    0.02604   -0.01461   -0.00159
 37 Pd   -0.05646   -0.01543    0.01480

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326276    0.036949   10.207849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071451    2.216072   10.174864    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613715    4.028307   10.869179    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838137    1.839924   10.790417    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253136    3.657959   11.635039    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484620    1.473631   11.649454    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946044    3.286023   12.551499    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139682    1.115931   12.567199    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712265    2.915395   13.346596    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915081    0.743573   13.330063    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374808    2.568365   14.141999    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602368    0.375740   14.129452    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072620    2.188711   14.958066    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.245493    0.004843   14.998885    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781356    1.863907   15.793252    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571207    4.012905   15.796284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506245    1.462528   16.592250    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.323778    3.636761   16.585294    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204046    1.090845   17.549267    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991586    3.283078   17.508777    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883343    0.740966   18.294784    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.654026    2.926917   18.363661    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.626289    0.370869   19.053621    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364084    2.543425   19.002478    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.824509    4.388125   10.097939    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.708233    6.558600    9.962578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388067    6.227520   10.878310    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.002600    5.832325   11.649512    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742597    5.484145   12.519387    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515216    5.110673   13.317372    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194448    4.772398   14.114219    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638945    6.606370   15.002582    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.831447    4.379450   15.006075    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.411506    6.240823   15.789825    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.154134    5.900407   16.678343    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.755528    5.484365   17.476516    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.432081    5.179007   18.392440    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.141479    4.750537   18.973690    ( 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 03:39:36  -109.140126  -2.87
iter:   2 03:40:24  -110.195195  -2.99  -2.71
iter:   3 03:41:17  -109.072581  -3.35  -2.20
iter:   4 03:42:08  -109.058791  -4.22  -3.04
iter:   5 03:42:53  -109.055883c -4.84  -3.25
iter:   6 03:43:39  -109.054457c -4.86  -3.37
iter:   7 03:44:24  -109.053652c -5.13  -3.50
iter:   8 03:45:10  -109.053297c -5.54  -3.64
iter:   9 03:45:56  -109.053843c -5.65  -3.78
iter:  10 03:46:40  -109.053286c -5.86  -3.79
iter:  11 03:47:26  -109.053392c -6.13  -3.86
iter:  12 03:48:12  -109.053362c -6.57  -4.11c
iter:  13 03:48:57  -109.053370c -6.65  -4.19c
iter:  14 03:49:47  -109.053266c -6.72  -4.29c
iter:  15 03:50:33  -109.053230c -6.96  -4.51c
iter:  16 03:51:19  -109.053158c -7.25  -4.64c
iter:  17 03:52:06  -109.053215c -7.65c -4.59c

Converged after 17 iterations.

Dipole moment: (-1.352497, 0.958135, -0.117930) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -193.819170
Potential:      +32.163142
External:        +0.000000
XC:             +56.327064
Entropy (-ST):   -2.077440
Local:           -2.685532
--------------------------
Free energy:   -110.091935
Extrapolated:  -109.053215

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54978    1.48505
  0   283     -0.52658    1.39150
  0   284     -0.50442    1.29382
  0   285     -0.46772    1.11871

  1   282     -0.51177    1.32703
  1   283     -0.47990    1.17825
  1   284     -0.44106    0.98593
  1   285     -0.43479    0.95461


Fermi level: -0.44387

No gap

Forces in eV/Ang:
  0 Pd    0.02031    0.00127   -0.01385
  1 Pd    0.02376   -0.02662    0.00700
  2 Pd   -0.02724    0.00437   -0.01810
  3 Au   -0.00989    0.00248   -0.01384
  4 Pd   -0.00859   -0.01185    0.01226
  5 Pd    0.00501    0.00037    0.01089
  6 Pd    0.00901   -0.00174    0.02423
  7 Pd   -0.00095    0.00138    0.02188
  8 Pd   -0.02018    0.02280    0.00429
  9 Pd    0.00634    0.00387   -0.00367
 10 Pd   -0.01769    0.00839   -0.02420
 11 Pd   -0.02195    0.00795   -0.00525
 12 Pd    0.01814   -0.00239    0.03884
 13 Pd   -0.00079   -0.00012    0.01430
 14 Pd    0.01750   -0.01969   -0.00098
 15 Pd   -0.01882   -0.00568    0.01497
 16 Pd   -0.01028    0.00173   -0.02101
 17 Au    0.00745   -0.00325   -0.01721
 18 Pd    0.00750    0.01703   -0.00893
 19 Pd   -0.01513    0.00408   -0.01305
 20 Pd    0.02414   -0.01356    0.00643
 21 Au   -0.00257   -0.00682   -0.00187
 22 Pd   -0.00061   -0.00166   -0.00270
 23 Pd    0.00081    0.02633   -0.02060
 24 Pd    0.00783    0.00879   -0.00398
 25 Au    0.00096    0.00421   -0.00459
 26 Pd    0.00991    0.00105   -0.03521
 27 Pd    0.01238    0.00032    0.02353
 28 Au   -0.00394    0.00118    0.01047
 29 Pd   -0.01981    0.02266   -0.01751
 30 Pd   -0.00602   -0.01071   -0.00331
 31 Au    0.00684   -0.01382    0.01823
 32 Pd    0.02574   -0.00576    0.01909
 33 Au    0.00335    0.01042   -0.01785
 34 Pd   -0.01105   -0.00325   -0.02611
 35 Pd   -0.00281    0.00247    0.01892
 36 Au    0.00809   -0.01664   -0.00324
 37 Pd   -0.01616   -0.01357    0.00482

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    15.847    15.846   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     73.994    73.994   1.3% ||
Hamiltonian:                                11.312     0.070   0.0% |
 Atomic:                                     1.509     0.739   0.0% |
  XC Correction:                             0.770     0.770   0.0% |
 Calculate atomic Hamiltonians:              6.204     6.204   0.1% |
 Communicate:                                0.095     0.095   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 3.388     3.388   0.1% |
LCAO initialization:                        62.007     0.384   0.0% |
 LCAO eigensolver:                           4.455     0.003   0.0% |
  Calculate projections:                     0.035     0.035   0.0% |
  DenseAtomicCorrection:                     0.024     0.024   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.348     0.348   0.0% |
  Potential matrix:                          3.986     3.986   0.1% |
  Sum over cells:                            0.048     0.048   0.0% |
 LCAO to grid:                              56.140    56.140   1.0% |
 Set positions (LCAO WFS):                   1.028     0.221   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.538     0.538   0.0% |
  ST tci:                                    0.209     0.209   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.414     0.414   0.0% |
Redistribute:                                0.026     0.026   0.0% |
SCF-cycle:                                5525.816   296.262   5.2% |-|
 Davidson:                                4468.660   847.248  14.8% |-----|
  Apply H:                                 504.523   493.749   8.6% |--|
   HMM T:                                   10.774    10.774   0.2% |
  Subspace diag:                           771.321     0.038   0.0% |
   calc_h_matrix:                          581.368   102.983   1.8% ||
    Apply H:                               478.386   467.575   8.2% |--|
     HMM T:                                 10.811    10.811   0.2% |
   diagonalize:                             22.902    22.902   0.4% |
   rotate_psi:                             167.013   167.013   2.9% ||
  calc. matrices:                         1630.709   666.788  11.7% |----|
   Apply H:                                963.920   942.867  16.5% |------|
    HMM T:                                  21.053    21.053   0.4% |
  diagonalize:                             408.309   408.309   7.1% |--|
  rotate_psi:                              306.550   306.550   5.4% |-|
 Density:                                  466.837     0.008   0.0% |
  Atomic density matrices:                   3.220     3.220   0.1% |
  Mix:                                     189.500   189.500   3.3% ||
  Multipole moments:                         0.094     0.094   0.0% |
  Pseudo density:                          274.015   274.006   4.8% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              279.205     1.828   0.0% |
  Atomic:                                   49.231    32.014   0.6% |
   XC Correction:                           17.218    17.218   0.3% |
  Calculate atomic Hamiltonians:           142.926   142.926   2.5% ||
  Communicate:                               1.964     1.964   0.0% |
  Poisson:                                   1.025     1.025   0.0% |
  XC 3D grid:                               82.231    82.231   1.4% ||
 Orthonormalize:                            14.852     0.003   0.0% |
  calc_s_matrix:                             2.188     2.188   0.0% |
  inverse-cholesky:                          0.372     0.372   0.0% |
  projections:                               8.511     8.511   0.1% |
  rotate_psi_s:                              3.778     3.778   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      25.706    25.706   0.4% |
-------------------------------------------------------------------
Total:                                              5715.122 100.0%

Memory usage: 896.41 MiB
Date: Mon Mar 27 03:52:21 2023
