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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 06:51:55 2023
Arch:   x86_64
Pid:    87409
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: -8387214.729386

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: 176.29 MiB
  Calculator: 468.01 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: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 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: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971898    6.961005   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 06:53:52  -143.536502
iter:   2 06:54:32  -134.519279  -1.34  -1.21
iter:   3 06:55:14  -145.320437  -1.37  -1.27
iter:   4 06:55:57  -136.044965  -1.16  -1.24
iter:   5 06:56:39  -123.383160  -0.67  -1.33
iter:   6 06:57:20  -115.499834  -1.69  -1.72
iter:   7 06:58:04  -113.141636  -2.14  -1.80
iter:   8 06:58:44  -112.840880  -2.35  -1.85
iter:   9 06:59:26  -114.664528  -2.04  -1.91
iter:  10 07:00:08  -111.651144  -2.65  -1.88
iter:  11 07:00:49  -111.542751  -2.94  -2.08
iter:  12 07:01:31  -111.440785c -2.86  -2.10
iter:  13 07:02:12  -111.370348c -3.19  -2.18
iter:  14 07:02:52  -111.257716c -3.05  -2.25
iter:  15 07:03:34  -111.809599  -3.15  -2.39
iter:  16 07:04:16  -111.213738  -3.37  -2.23
iter:  17 07:04:56  -111.243117  -3.36  -2.58
iter:  18 07:05:39  -111.182451c -4.09  -2.64
iter:  19 07:06:20  -111.169838c -3.86  -2.78
iter:  20 07:07:00  -111.169223c -4.11  -2.96
iter:  21 07:07:42  -111.166457c -4.43  -3.02
iter:  22 07:08:24  -111.166051c -4.79  -3.13
iter:  23 07:09:04  -111.164458c -5.43  -3.19
iter:  24 07:09:45  -111.164486c -4.99  -3.31
iter:  25 07:10:27  -111.165027c -5.27  -3.51
iter:  26 07:11:07  -111.164637c -6.00  -3.69
iter:  27 07:11:49  -111.164889c -5.79  -3.79
iter:  28 07:12:30  -111.164345c -6.35  -3.84
iter:  29 07:13:10  -111.164164c -6.09  -4.03c
iter:  30 07:13:52  -111.164081c -6.27  -4.07c
iter:  31 07:14:32  -111.163980c -6.86  -4.29c
iter:  32 07:15:13  -111.163988c -7.16  -4.41c
iter:  33 07:15:54  -111.163945c -7.14  -4.48c
iter:  34 07:16:36  -111.163968c -7.53c -4.67c

Converged after 34 iterations.

Dipole moment: (-2.868776, -1.436440, 0.158033) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -175.023133
Potential:      +12.861453
External:        +0.000000
XC:             +54.891719
Entropy (-ST):   -2.124210
Local:           -2.831902
--------------------------
Free energy:   -112.226073
Extrapolated:  -111.163968

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.36231    1.44384
  0   291     -0.32292    1.27296
  0   292     -0.29561    1.14255
  0   293     -0.26597    0.99534

  1   290     -0.32986    1.30479
  1   291     -0.30312    1.17911
  1   292     -0.28061    1.06843
  1   293     -0.26549    0.99294


Fermi level: -0.26691

No gap

Forces in eV/Ang:
  0 Pd    0.18070    0.02008    0.44412
  1 Pd    0.15176    0.06166    0.30417
  2 Pd   -0.00621    0.01764    0.09434
  3 Pd    0.04251    0.16032   -0.07524
  4 Pd   -0.11218    0.12973   -0.27451
  5 Pd   -0.12198    0.07615   -0.39363
  6 Pd   -0.03151    0.33430   -0.09652
  7 Au   -0.27473    0.06301   -0.23430
  8 Pd    0.04946    0.18542   -0.22180
  9 Au    0.08053    0.07517   -0.23344
 10 Pd    0.13159    0.10788    0.05527
 11 Au    0.29590    0.02350   -0.13261
 12 Pd   -0.17926    0.30168    0.16420
 13 Pd   -0.04448   -0.07880    0.15170
 14 Pd   -0.13390    0.36012   -0.13999
 15 Au   -0.01123   -0.28318   -0.16199
 16 Pd    0.39250   -0.05052    0.04595
 17 Pd    0.33263   -0.21375    0.13924
 18 Pd   -0.10314    0.18281    0.31023
 19 Pd   -0.18170    0.20027    0.16720
 20 Au   -0.27443    0.17586    0.79308
 21 Au   -0.06241    0.13987    0.63354
 22 Pd    0.26886   -0.08011    0.15018
 23 Pd    0.14752   -0.01445   -0.20995
 24 Pd   -0.01089   -0.05349    0.26601
 25 Pd    0.00453   -0.15360   -0.11156
 26 Pd    0.00421   -0.09951   -0.19716
 27 Pd   -0.11410   -0.28522   -0.35731
 28 Pd   -0.12894   -0.37339   -0.10701
 29 Pd    0.10219   -0.42134   -0.38434
 30 Pd    0.25091   -0.18310   -0.02699
 31 Au   -0.52827    0.04605   -0.16434
 32 Pd   -0.32633   -0.07857   -0.15028
 33 Au    0.50081   -0.11171    0.12945
 34 Pd    0.23384   -0.05538    0.15749
 35 Pd   -0.29216    0.07008    0.43225
 36 Pd    0.15225   -0.12243    0.26218
 37 Pd   -0.09175    0.01086   -0.43425
 38 Pd   -0.29357   -0.08573   -0.60812

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297719    0.002008   10.113426    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089658    2.204378   10.099431    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586779    4.031820   10.897673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796818    1.847875   10.880715    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268431    3.676660   11.680014    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472618    1.473090   11.668101    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968747    3.330748   12.517038    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149592    1.105407   12.503259    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694930    2.949492   13.323735    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.903204    0.740255   13.322571    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.395391    2.575369   14.170667    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616990    0.368719   14.151879    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056556    2.228380   15.000785    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275201   -0.007880   14.999536    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779177    1.867855   15.789592    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586277    4.001737   15.787392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524066    1.460423   16.627411    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312912    3.642311   16.636740    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.166751    1.117387   17.473064    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.953728    3.317345   17.458761    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867708    0.750323   18.340574    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.683743    2.944936   18.324620    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.614286    0.358357   19.095510    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396984    2.563135   19.059496    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868225    4.391075   10.095615    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664600    6.579276   10.057858    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382654    6.218316   10.868524    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.063071    5.833376   11.671733    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.753836    5.458191   12.515989    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495036    5.087027   13.307481    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.202156    4.744482   14.162442    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.611320    6.599241   14.967931    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.836681    4.388567   14.969338    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.432313    6.217097   15.816536    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.097866    5.856361   16.638565    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.737514    5.502538   17.485266    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.500041    5.116919   18.287485    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.167890    4.763879   19.037066    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.942541    6.952432   19.019679    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:17:56  -120.899886  -1.16
iter:   2 07:18:39  -140.894097  -1.25  -1.74
iter:   3 07:19:20  -115.928848  -1.69  -1.51
iter:   4 07:20:03  -112.859233  -2.22  -1.92
iter:   5 07:20:44  -112.830912  -2.49  -2.12
iter:   6 07:21:24  -111.797107  -2.83  -2.10
iter:   7 07:22:06  -111.620013  -3.21  -2.41
iter:   8 07:22:47  -111.552963c -3.57  -2.57
iter:   9 07:23:28  -111.542362c -3.80  -2.76
iter:  10 07:24:11  -111.536544c -4.30  -2.85
iter:  11 07:24:51  -111.532455c -4.55  -2.95
iter:  12 07:25:33  -111.530470c -4.47  -3.06
iter:  13 07:26:14  -111.531161c -4.62  -3.16
iter:  14 07:26:55  -111.531665c -4.86  -3.26
iter:  15 07:27:37  -111.529515c -5.25  -3.25
iter:  16 07:28:18  -111.528645c -5.09  -3.47
iter:  17 07:28:59  -111.528199c -5.24  -3.56
iter:  18 07:29:39  -111.528164c -5.79  -3.62
iter:  19 07:30:21  -111.527774c -5.82  -3.64
iter:  20 07:31:02  -111.528400c -6.04  -3.72
iter:  21 07:31:44  -111.527647c -6.35  -3.66
iter:  22 07:32:27  -111.527610c -6.28  -3.81
iter:  23 07:33:05  -111.527642c -6.03  -3.87
iter:  24 07:33:48  -111.527670c -6.71  -4.03c
iter:  25 07:34:28  -111.527810c -6.14  -4.09c
iter:  26 07:35:10  -111.527653c -6.76  -4.20c
iter:  27 07:35:52  -111.527750c -6.94  -4.08c
iter:  28 07:36:32  -111.527706c -7.04  -4.31c
iter:  29 07:37:13  -111.527657c -6.86  -4.41c
iter:  30 07:37:56  -111.527648c -7.52c -4.60c

Converged after 30 iterations.

Dipole moment: (-1.625105, -0.869576, 0.082628) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -183.628610
Potential:      +20.149132
External:        +0.000000
XC:             +55.884511
Entropy (-ST):   -2.124390
Local:           -2.870485
--------------------------
Free energy:   -112.589843
Extrapolated:  -111.527648

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37014    1.42888
  0   291     -0.32650    1.23583
  0   292     -0.30975    1.15531
  0   293     -0.28408    1.02823

  1   290     -0.34249    1.30975
  1   291     -0.30933    1.15326
  1   292     -0.28705    1.04305
  1   293     -0.26299    0.92294


Fermi level: -0.27843

No gap

Forces in eV/Ang:
  0 Pd    0.10946   -0.02881    0.15267
  1 Pd    0.13275    0.05300    0.15877
  2 Pd    0.00437    0.01108   -0.11836
  3 Pd    0.02229    0.04822   -0.07143
  4 Pd   -0.04340    0.01279   -0.23338
  5 Pd   -0.11523    0.03156   -0.23929
  6 Pd   -0.11052   -0.05615    0.02833
  7 Au   -0.03766    0.02067    0.19499
  8 Pd    0.01480   -0.05866   -0.08932
  9 Au   -0.05859   -0.01051   -0.02898
 10 Pd    0.09092   -0.00426   -0.05014
 11 Au    0.02358   -0.00608   -0.07503
 12 Pd   -0.03341   -0.05471   -0.04245
 13 Pd   -0.03975   -0.01273   -0.07147
 14 Pd   -0.08779   -0.09431    0.14679
 15 Au   -0.01173    0.14796    0.12452
 16 Pd    0.01944    0.01332    0.04778
 17 Pd    0.01354    0.00058   -0.02472
 18 Pd    0.16901    0.06751    0.15651
 19 Pd    0.09652   -0.00067    0.18928
 20 Au   -0.03392   -0.01415    0.24978
 21 Au   -0.05287    0.01635    0.26553
 22 Pd   -0.01302    0.04038    0.04935
 23 Pd    0.04508    0.04129   -0.03901
 24 Pd    0.02257   -0.04739    0.03061
 25 Pd    0.04179   -0.07771   -0.02223
 26 Pd   -0.00530    0.01099   -0.16752
 27 Pd   -0.15329   -0.07631   -0.18893
 28 Pd   -0.03310    0.08320   -0.04053
 29 Pd    0.09374    0.07782   -0.00585
 30 Pd    0.00162    0.01564   -0.07096
 31 Au    0.14288   -0.00698    0.12459
 32 Pd   -0.02797   -0.01440    0.02979
 33 Au   -0.17392    0.04202   -0.00195
 34 Pd    0.13567   -0.04679   -0.11154
 35 Pd    0.08629   -0.04357    0.15098
 36 Pd   -0.00968   -0.03466   -0.01174
 37 Pd   -0.05858   -0.01239   -0.15323
 38 Pd   -0.16618   -0.02938   -0.21985

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.313946   -0.000960   10.139758    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108040    2.211737   10.123778    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587168    4.033449   10.885706    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800232    1.856579   10.870947    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261217    3.680647   11.647548    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456850    1.478232   11.632654    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955269    3.330646   12.518478    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.139916    1.109027   12.521456    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697606    2.946232   13.309062    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897932    0.740479   13.314701    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.408514    2.576951   14.165892    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625433    0.368463   14.140587    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049213    2.227818   14.999004    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.269715   -0.010881   14.994133    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766375    1.863806   15.803990    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584695    4.013515   15.798774    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.533888    1.461002   16.633860    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320894    3.638263   16.636542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184447    1.128770   17.497265    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961470    3.321124   17.484024    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858473    0.752062   18.384936    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.676384    2.949533   18.367743    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.617948    0.361517   19.104149    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405076    2.567666   19.050910    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870644    4.384526   10.104302    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669554    6.567268   10.053120    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382118    6.217680   10.845218    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043022    5.818997   11.642850    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.747498    5.460690   12.509208    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.507920    5.087976   13.299398    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.207176    4.742778   14.153658    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.617786    6.599316   14.979276    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.827140    4.385377   14.969913    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.421702    6.219839   15.818801    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.118169    5.849845   16.628608    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.741938    5.498814   17.511173    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501845    5.110524   18.291167    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.159301    4.762645   19.010859    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.917535    6.947359   18.982366    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:38:56  -114.046870  -1.82
iter:   2 07:39:39  -117.854039  -1.84  -2.01
iter:   3 07:40:20  -114.406899  -2.19  -1.89
iter:   4 07:41:03  -111.789831  -2.90  -2.04
iter:   5 07:41:44  -111.708890  -3.29  -2.62
iter:   6 07:42:25  -111.646932c -3.78  -2.66
iter:   7 07:43:06  -111.646908c -4.20  -2.95
iter:   8 07:43:49  -111.636727c -4.51  -2.98
iter:   9 07:44:32  -111.634343c -4.62  -3.12
iter:  10 07:45:12  -111.632774c -5.02  -3.23
iter:  11 07:45:56  -111.634585c -5.10  -3.36
iter:  12 07:46:35  -111.632323c -5.06  -3.39
iter:  13 07:47:17  -111.631896c -5.66  -3.48
iter:  14 07:48:01  -111.631713c -5.94  -3.68
iter:  15 07:48:41  -111.631758c -5.54  -3.78
iter:  16 07:49:23  -111.631719c -6.01  -3.89
iter:  17 07:50:04  -111.631557c -6.40  -3.95
iter:  18 07:50:45  -111.631600c -6.60  -4.03c
iter:  19 07:51:28  -111.631289c -6.25  -4.07c
iter:  20 07:52:09  -111.631313c -6.83  -4.12c
iter:  21 07:52:50  -111.631305c -7.05  -4.28c
iter:  22 07:53:32  -111.631344c -7.13  -4.42c
iter:  23 07:54:13  -111.631370c -7.38  -4.45c
iter:  24 07:54:55  -111.631365c -7.81c -4.73c

Converged after 24 iterations.

Dipole moment: (-2.432251, -0.393244, 0.023197) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -187.189402
Potential:      +23.052505
External:        +0.000000
XC:             +56.398521
Entropy (-ST):   -2.109972
Local:           -2.838003
--------------------------
Free energy:   -112.686351
Extrapolated:  -111.631365

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.37751    1.41777
  0   291     -0.33438    1.22537
  0   292     -0.32127    1.16232
  0   293     -0.29497    1.03225

  1   290     -0.35405    1.31642
  1   291     -0.31594    1.13626
  1   292     -0.29737    1.04423
  1   293     -0.26228    0.86958


Fermi level: -0.28851

No gap

Forces in eV/Ang:
  0 Pd    0.09746   -0.00412    0.04694
  1 Pd    0.06449   -0.02216    0.07848
  2 Pd    0.01052    0.03368   -0.10444
  3 Pd   -0.00061   -0.01785   -0.05074
  4 Pd   -0.05445   -0.04892   -0.15585
  5 Pd   -0.01295    0.00113   -0.13133
  6 Pd   -0.02678   -0.04385    0.07682
  7 Au   -0.05458   -0.01930    0.07857
  8 Pd    0.01856   -0.01039    0.04914
  9 Au    0.01134   -0.02370    0.01692
 10 Pd   -0.08311    0.04779   -0.03320
 11 Au   -0.04819    0.04894   -0.04769
 12 Pd    0.04787   -0.07989    0.04929
 13 Pd    0.03685   -0.01667   -0.01381
 14 Pd    0.02342   -0.02821    0.12122
 15 Au   -0.05866   -0.05533    0.05311
 16 Pd   -0.06149    0.01417    0.00580
 17 Pd   -0.01425    0.04067   -0.11452
 18 Pd    0.16063    0.02202    0.00496
 19 Pd    0.11014   -0.04101    0.11207
 20 Au    0.04128   -0.02069    0.17929
 21 Au   -0.01173   -0.02865    0.13279
 22 Pd   -0.10341    0.03513   -0.02880
 23 Pd   -0.01390    0.04264    0.02186
 24 Pd    0.03171   -0.02227   -0.03028
 25 Pd    0.03165   -0.00581   -0.00051
 26 Pd   -0.03697    0.04517   -0.12591
 27 Pd   -0.09798   -0.01230   -0.09746
 28 Pd   -0.00627    0.06423    0.03883
 29 Pd    0.01909    0.06702   -0.00343
 30 Pd   -0.07384    0.05460   -0.04972
 31 Au    0.02855    0.00110    0.07684
 32 Pd    0.09539   -0.03751    0.02156
 33 Au   -0.01911    0.07641    0.01463
 34 Pd   -0.01777   -0.01280   -0.19641
 35 Pd    0.10812   -0.03857    0.08540
 36 Pd   -0.03690    0.00501   -0.00111
 37 Pd   -0.03258    0.00721   -0.03694
 38 Pd   -0.07077   -0.01193   -0.01703

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.340990   -0.002900   10.167220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.130315    2.212690   10.153543    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589032    4.040131   10.863465    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802474    1.860293   10.856445    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246909    3.676346   11.601141    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444900    1.482114   11.587154    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943439    3.327883   12.530671    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.122090    1.108548   12.540688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702749    2.945365   13.306631    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898203    0.737684   13.310259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.403261    2.587190   14.158669    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625827    0.376791   14.125021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050932    2.218379   15.008531    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272405   -0.016279   14.991131    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.761836    1.861963   15.829648    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.573973    4.006505   15.811251    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.534104    1.462965   16.638777    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327196    3.640010   16.619306    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218862    1.140804   17.514813    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981283    3.318997   17.517971    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.856817    0.751927   18.448478    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.669787    2.949054   18.420728    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606324    0.367889   19.105871    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.408955    2.576893   19.047243    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877013    4.376715   10.107390    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677432    6.558008   10.049065    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375752    6.223499   10.809570    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014834    5.805632   11.606863    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.741422    5.467541   12.510703    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519135    5.093836   13.289396    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200924    4.748468   14.140494    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.618627    6.600168   14.995648    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.833612    4.376420   14.971735    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.419919    6.232427   15.824175    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.128882    5.843600   16.592976    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758192    5.491442   17.544647    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498726    5.106385   18.296472    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148201    4.763357   18.985258    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888858    6.941586   18.951972    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 07:55:58  -114.239320  -1.71
iter:   2 07:56:39  -121.039680  -1.75  -1.99
iter:   3 07:57:19  -114.120845  -2.09  -1.80
iter:   4 07:58:02  -111.861178  -2.88  -2.09
iter:   5 07:58:42  -111.771469  -3.31  -2.64
iter:   6 07:59:23  -111.721851c -3.72  -2.68
iter:   7 08:00:07  -111.713455c -4.11  -2.92
iter:   8 08:00:46  -111.709309c -4.12  -3.01
iter:   9 08:01:30  -111.713700c -4.70  -3.14
iter:  10 08:02:11  -111.720954c -4.66  -3.11
iter:  11 08:02:52  -111.704903c -4.67  -3.02
iter:  12 08:03:34  -111.704779c -4.98  -3.45
iter:  13 08:04:10  -111.704656c -5.40  -3.53
iter:  14 08:04:48  -111.704280c -5.64  -3.67
iter:  15 08:05:30  -111.704479c -5.69  -3.77
iter:  16 08:06:09  -111.703989c -6.02  -3.91
iter:  17 08:06:49  -111.704236c -6.08  -4.09c
iter:  18 08:07:28  -111.703896c -6.55  -3.98
iter:  19 08:08:08  -111.703889c -6.83  -4.22c
iter:  20 08:08:47  -111.703983c -6.97  -4.34c
iter:  21 08:09:26  -111.704065c -7.14  -4.51c
iter:  22 08:10:05  -111.704146c -7.40  -4.66c
iter:  23 08:10:44  -111.704080c -7.73c -4.70c

Converged after 23 iterations.

Dipole moment: (-2.340721, 0.240850, -0.053518) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -191.788031
Potential:      +26.813719
External:        +0.000000
XC:             +57.148035
Entropy (-ST):   -2.087025
Local:           -2.834292
--------------------------
Free energy:   -112.747593
Extrapolated:  -111.704080

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39250    1.41778
  0   291     -0.35126    1.23438
  0   292     -0.33389    1.15083
  0   293     -0.30907    1.02786

  1   290     -0.37167    1.32828
  1   291     -0.32695    1.11675
  1   292     -0.31354    1.05021
  1   293     -0.26815    0.82507


Fermi level: -0.30349

No gap

Forces in eV/Ang:
  0 Pd    0.05643    0.00434   -0.10281
  1 Pd   -0.01444   -0.06981   -0.00950
  2 Pd   -0.02235    0.01918   -0.02670
  3 Pd    0.01076   -0.02961    0.02203
  4 Pd   -0.03117   -0.05642   -0.03599
  5 Pd    0.03353   -0.01274   -0.00904
  6 Pd    0.03414   -0.00472    0.06889
  7 Au   -0.01107    0.00157    0.03299
  8 Pd   -0.01369    0.02928    0.01104
  9 Au    0.01197    0.00502    0.04592
 10 Pd   -0.08335    0.02836   -0.02505
 11 Au   -0.02074    0.03637   -0.03168
 12 Pd    0.05345   -0.00648    0.03343
 13 Pd   -0.00475    0.02120   -0.00600
 14 Pd    0.03594   -0.05074    0.07590
 15 Au    0.01573   -0.01009    0.02840
 16 Pd    0.00166    0.01263   -0.00386
 17 Pd   -0.03160    0.02372   -0.07638
 18 Pd   -0.00370   -0.00933   -0.03534
 19 Pd    0.03829    0.01082    0.01644
 20 Au    0.04930   -0.03011    0.08171
 21 Au    0.03573   -0.01256    0.04280
 22 Pd   -0.07291   -0.00270   -0.03958
 23 Pd   -0.01962   -0.00417   -0.00218
 24 Pd    0.02609    0.00780   -0.01576
 25 Pd    0.01058    0.04719    0.03419
 26 Pd   -0.02865    0.03996   -0.04674
 27 Pd   -0.02810   -0.00351    0.02924
 28 Pd    0.01181    0.00179    0.02753
 29 Pd   -0.05335    0.05585    0.00357
 30 Pd   -0.04761    0.01512   -0.06537
 31 Au    0.06061   -0.04681    0.06328
 32 Pd    0.06569   -0.03991    0.02166
 33 Au   -0.04934    0.00004   -0.01393
 34 Pd   -0.01858    0.00395   -0.05104
 35 Pd    0.01569    0.00292    0.00121
 36 Pd   -0.03184    0.00353   -0.02481
 37 Pd    0.00908    0.03216   -0.01297
 38 Pd    0.00705   -0.00549    0.03189

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.354384   -0.002959   10.162740    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134399    2.205193   10.160418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586576    4.043748   10.855604    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804644    1.858575   10.855663    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.239783    3.669472   11.585230    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445115    1.481901   11.574096    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944223    3.327628   12.540995    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.116263    1.109240   12.549289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702256    2.948899   13.305400    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.899289    0.738081   13.313820    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393988    2.592680   14.154038    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624984    0.382577   14.117116    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056541    2.216770   15.014273    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271475   -0.015000   14.989644    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763791    1.855740   15.844301    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.574091    4.004941   15.817625    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536391    1.464779   16.639905    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325929    3.642251   16.607535    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225450    1.143221   17.516640    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989517    3.320915   17.528487    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860963    0.748782   18.475219    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.672208    2.948285   18.440546    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596580    0.368707   19.102586    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.408399    2.578270   19.044931    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881466    4.375609   10.107532    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680526    6.560692   10.051877    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.371189    6.229028   10.795206    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004477    5.800838   11.600839    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740929    5.468243   12.513297    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.515968    5.100793   13.286503    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.195244    4.750584   14.129314    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.625823    6.594612   15.006921    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.840862    4.369569   14.974420    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.413426    6.234401   15.823822    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.131120    5.842253   16.580459    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.762447    5.490410   17.553884    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494869    5.105166   18.295229    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146430    4.767327   18.975714    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881790    6.939243   18.945557    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:11:44  -112.011827  -2.57
iter:   2 08:12:23  -113.924162  -2.66  -2.47
iter:   3 08:13:03  -112.079484  -2.90  -2.06
iter:   4 08:13:41  -111.730658  -3.75  -2.46
iter:   5 08:14:20  -111.730041  -4.30  -3.13
iter:   6 08:15:01  -111.722659c -4.73  -3.13
iter:   7 08:15:39  -111.722083c -4.80  -3.34
iter:   8 08:16:16  -111.720879c -5.22  -3.46
iter:   9 08:16:50  -111.720641c -5.39  -3.60
iter:  10 08:17:27  -111.721474c -5.59  -3.71
iter:  11 08:18:07  -111.720144c -5.77  -3.50
iter:  12 08:18:46  -111.720079c -6.24  -3.95
iter:  13 08:19:20  -111.720087c -6.19  -4.03c
iter:  14 08:19:59  -111.720009c -6.50  -4.28c
iter:  15 08:20:34  -111.720087c -6.84  -4.36c
iter:  16 08:21:14  -111.719930c -7.10  -4.36c
iter:  17 08:21:52  -111.720040c -7.27  -4.52c
iter:  18 08:22:27  -111.719932c -7.26  -4.33c
iter:  19 08:23:07  -111.719925c -7.73c -4.71c

Converged after 19 iterations.

Dipole moment: (-2.370115, 0.349914, -0.066453) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.308140
Potential:      +28.052071
External:        +0.000000
XC:             +57.403914
Entropy (-ST):   -2.080775
Local:           -2.827382
--------------------------
Free energy:   -112.760312
Extrapolated:  -111.719925

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39856    1.42333
  0   291     -0.35614    1.23518
  0   292     -0.33773    1.14655
  0   293     -0.31273    1.02259

  1   290     -0.37720    1.33191
  1   291     -0.33109    1.11389
  1   292     -0.31820    1.04990
  1   293     -0.27308    0.82617


Fermi level: -0.30821

No gap

Forces in eV/Ang:
  0 Pd    0.02583    0.00022   -0.05794
  1 Pd   -0.01238   -0.03782   -0.00473
  2 Pd   -0.01378    0.00467    0.00121
  3 Pd    0.00093   -0.00479    0.02853
  4 Pd   -0.01335   -0.02165    0.00160
  5 Pd    0.04121   -0.01825    0.01029
  6 Pd    0.01774   -0.00486   -0.00350
  7 Au    0.00100   -0.00862   -0.01201
  8 Pd   -0.00691    0.01887    0.00990
  9 Au   -0.00622    0.01702    0.05256
 10 Pd   -0.03007    0.01908   -0.02341
 11 Au   -0.01418    0.01507   -0.00442
 12 Pd    0.01841   -0.00179    0.02291
 13 Pd    0.02004    0.00697    0.00874
 14 Pd    0.04003   -0.01908    0.05076
 15 Au    0.00022   -0.04145    0.01344
 16 Pd   -0.00366   -0.01109   -0.01503
 17 Pd    0.00339    0.01112   -0.02775
 18 Pd   -0.00820   -0.01165   -0.03137
 19 Pd    0.00297   -0.00139   -0.00810
 20 Au   -0.01766    0.00753    0.02605
 21 Au    0.01703    0.00692   -0.00106
 22 Pd    0.00435   -0.02636   -0.02327
 23 Pd    0.00732   -0.01059   -0.00907
 24 Pd   -0.00618    0.00445    0.00650
 25 Pd   -0.00953    0.04101    0.03845
 26 Pd   -0.00312    0.00634   -0.00212
 27 Pd    0.02398    0.00875    0.00603
 28 Pd   -0.00187    0.01496    0.02253
 29 Pd   -0.03406    0.02492   -0.01964
 30 Pd   -0.02129    0.00329   -0.03167
 31 Au   -0.01532   -0.00787    0.02386
 32 Pd    0.01880   -0.00355    0.02299
 33 Au    0.02187   -0.00841   -0.03001
 34 Pd   -0.02495    0.00233   -0.01265
 35 Pd   -0.02184    0.01194   -0.01284
 36 Pd   -0.00193   -0.01233   -0.00200
 37 Pd    0.00247    0.02008   -0.01574
 38 Pd    0.00781    0.00458    0.02181

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.360875   -0.003094   10.154854    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.134176    2.199020   10.161838    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584270    4.045097   10.853673    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805332    1.857840   10.858951    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.236470    3.665351   11.581258    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449948    1.479635   11.571804    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946168    3.326643   12.542738    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.115168    1.108407   12.550495    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701277    2.951745   13.305895    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898349    0.740345   13.321259    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388766    2.596148   14.149815    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623116    0.385603   14.114615    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059880    2.215997   15.018064    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273585   -0.013829   14.990061    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768905    1.851396   15.854531    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.574224    4.000254   15.821313    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536530    1.463783   16.638427    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.326100    3.644141   16.601534    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.226346    1.142478   17.513697    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991966    3.321174   17.530371    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859366    0.749006   18.484943    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.674692    2.949128   18.445532    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595161    0.365627   19.099161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.409457    2.577317   19.043070    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881663    4.375766   10.108556    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680097    6.566218   10.057369    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.369873    6.231007   10.791339    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004827    5.800662   11.599669    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740459    5.470740   12.516491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511310    5.105889   13.283442    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.191385    4.751472   14.122583    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.626234    6.592356   15.012944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.844564    4.367689   14.978123    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.413834    6.233813   15.819776    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.129062    5.842065   16.575977    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.760823    5.491572   17.554657    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493786    5.103152   18.294562    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.146164    4.770684   18.971050    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.880668    6.939236   18.946070    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 08:24:03  -111.739836  -3.20
iter:   2 08:24:41  -111.792669  -3.94  -3.10
iter:   3 08:25:20  -111.752746c -4.19  -2.75
iter:   4 08:25:57  -111.726551c -4.88  -2.97
iter:   5 08:26:36  -111.725125c -5.33  -3.55
iter:   6 08:27:14  -111.725113c -5.44  -3.63
iter:   7 08:27:54  -111.724726c -5.49  -3.75
iter:   8 08:28:33  -111.724654c -5.95  -3.94
iter:   9 08:29:13  -111.724712c -6.03  -4.07c
iter:  10 08:29:53  -111.724491c -6.42  -4.13c
iter:  11 08:30:33  -111.724596c -6.60  -4.11c
iter:  12 08:31:15  -111.724496c -6.97  -4.38c
iter:  13 08:31:57  -111.724556c -7.03  -4.44c
iter:  14 08:32:39  -111.724531c -7.14  -4.60c
iter:  15 08:33:19  -111.724517c -7.47c -4.68c

Converged after 15 iterations.

Dipole moment: (-2.137453, 0.366459, -0.068543) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.543586
Potential:      +28.241829
External:        +0.000000
XC:             +57.438898
Entropy (-ST):   -2.080385
Local:           -2.821465
--------------------------
Free energy:   -112.764709
Extrapolated:  -111.724517

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40057    1.42632
  0   291     -0.35676    1.23204
  0   292     -0.33826    1.14286
  0   293     -0.31368    1.02097

  1   290     -0.37826    1.33091
  1   291     -0.33239    1.11400
  1   292     -0.31891    1.04705
  1   293     -0.27487    0.82863


Fermi level: -0.30949

No gap

Forces in eV/Ang:
  0 Pd    0.00400   -0.00506   -0.02656
  1 Pd   -0.00317   -0.00281   -0.01158
  2 Pd   -0.00494   -0.00239    0.00281
  3 Pd    0.00637    0.00120    0.01979
  4 Pd    0.00139    0.01145    0.00222
  5 Pd    0.00909   -0.00906   -0.00068
  6 Pd   -0.00050    0.00570   -0.01219
  7 Au    0.00097   -0.00074   -0.01210
  8 Pd   -0.00363    0.00722    0.00874
  9 Au   -0.00288    0.02227    0.03509
 10 Pd    0.00958    0.00394   -0.00911
 11 Au    0.00734    0.00400   -0.00606
 12 Pd    0.00024    0.01429    0.00022
 13 Pd   -0.00319    0.00250    0.00312
 14 Pd    0.00598    0.00031    0.02196
 15 Au    0.00335   -0.01079   -0.00223
 16 Pd    0.01127   -0.00759   -0.00838
 17 Pd    0.00675   -0.00866   -0.00012
 18 Pd   -0.01901   -0.00104   -0.00498
 19 Pd   -0.00672   -0.00380   -0.00444
 20 Au   -0.01438    0.01179    0.01372
 21 Au   -0.00278   -0.00165    0.00287
 22 Pd    0.00479   -0.00448   -0.01975
 23 Pd    0.01206   -0.00766   -0.01554
 24 Pd   -0.00821   -0.00086    0.00551
 25 Pd    0.00044    0.00754    0.02742
 26 Pd    0.00299   -0.00507    0.01294
 27 Pd    0.01810    0.00749   -0.00964
 28 Pd   -0.00701   -0.00118    0.01063
 29 Pd   -0.01445   -0.00226   -0.01142
 30 Pd    0.01388   -0.00682   -0.01486
 31 Au   -0.00602   -0.00429    0.01459
 32 Pd   -0.01608   -0.00637    0.00595
 33 Au    0.00685   -0.02120   -0.01149
 34 Pd   -0.00335    0.00070    0.00404
 35 Pd   -0.01691    0.00086    0.00016
 36 Pd    0.00099    0.00210   -0.00431
 37 Pd    0.00225   -0.00266   -0.00948
 38 Pd    0.01115    0.00719    0.00344

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.160    17.160   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     82.152    82.152   1.3% ||
Hamiltonian:                                12.473     0.085   0.0% |
 Atomic:                                     1.749     0.839   0.0% |
  XC Correction:                             0.910     0.910   0.0% |
 Calculate atomic Hamiltonians:              6.247     6.247   0.1% |
 Communicate:                                0.064     0.064   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.274     4.274   0.1% |
LCAO initialization:                        59.648     0.418   0.0% |
 LCAO eigensolver:                           4.508     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.007     0.007   0.0% |
  Orbital Layouts:                           0.297     0.297   0.0% |
  Potential matrix:                          4.126     4.126   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              53.540    53.540   0.9% |
 Set positions (LCAO WFS):                   1.182     0.230   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.618     0.618   0.0% |
  ST tci:                                    0.255     0.255   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.616     0.616   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                5891.122   245.420   4.0% |-|
 Davidson:                                4853.299   943.066  15.5% |-----|
  Apply H:                                 529.158   518.702   8.5% |--|
   HMM T:                                   10.456    10.456   0.2% |
  Subspace diag:                           853.971     0.039   0.0% |
   calc_h_matrix:                          638.236   121.050   2.0% ||
    Apply H:                               517.186   506.736   8.3% |--|
     HMM T:                                 10.450    10.450   0.2% |
   diagonalize:                             21.282    21.282   0.3% |
   rotate_psi:                             194.415   194.415   3.2% ||
  calc. matrices:                         1806.564   766.346  12.6% |----|
   Apply H:                               1040.218  1019.595  16.7% |------|
    HMM T:                                  20.623    20.623   0.3% |
  diagonalize:                             378.656   378.656   6.2% |-|
  rotate_psi:                              341.885   341.885   5.6% |-|
 Density:                                  479.018     0.008   0.0% |
  Atomic density matrices:                   1.548     1.548   0.0% |
  Mix:                                     196.168   196.168   3.2% ||
  Multipole moments:                         0.102     0.102   0.0% |
  Pseudo density:                          281.193   281.184   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              295.914     1.875   0.0% |
  Atomic:                                   46.139    26.415   0.4% |
   XC Correction:                           19.724    19.724   0.3% |
  Calculate atomic Hamiltonians:           153.431   153.431   2.5% ||
  Communicate:                               1.378     1.378   0.0% |
  Poisson:                                   1.064     1.064   0.0% |
  XC 3D grid:                               92.027    92.027   1.5% ||
 Orthonormalize:                            17.470     0.003   0.0% |
  calc_s_matrix:                             2.718     2.718   0.0% |
  inverse-cholesky:                          0.306     0.306   0.0% |
  projections:                               9.938     9.938   0.2% |
  rotate_psi_s:                              4.505     4.505   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      35.717    35.717   0.6% |
-------------------------------------------------------------------
Total:                                              6098.921 100.0%

Memory usage: 953.67 MiB
Date: Mon Mar 27 08:33:34 2023
