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

User:   lacmarco@node031.cluster
Date:   Mon Mar 27 02:34:10 2023
Arch:   x86_64
Pid:    85532
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: -7870601.771367

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: 173.93 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Pd                   
                   PPd                         
              Pd             Pd    Pd          
              Pd      Pd     Pd                
        Au             Pd             Pd       
                PPd             Au             
           Pd             Au                   
                   PPd    Pd                   
              Pd    Pd       Au    Pd          
              Pd      Au     Pd                
        Au             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          Au                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074480    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     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 02:35:58  -141.935504
iter:   2 02:36:36  -134.553051  -1.30  -1.20
iter:   3 02:37:14  -144.023572  -1.47  -1.25
iter:   4 02:37:54  -128.321386  -1.42  -1.22
iter:   5 02:38:31  -120.167371  -0.63  -1.32
iter:   6 02:39:08  -115.150133  -1.55  -1.67
iter:   7 02:39:47  -112.102743  -2.08  -1.80
iter:   8 02:40:25  -111.373290  -1.90  -1.83
iter:   9 02:41:06  -110.966210  -2.41  -1.91
iter:  10 02:41:47  -109.806590  -2.34  -1.96
iter:  11 02:42:26  -109.633347  -2.63  -2.09
iter:  12 02:43:05  -109.488371  -3.25  -2.23
iter:  13 02:43:45  -109.567598c -3.29  -2.28
iter:  14 02:44:26  -109.514188c -3.19  -2.31
iter:  15 02:45:07  -109.405106c -3.22  -2.38
iter:  16 02:45:49  -109.280201c -3.62  -2.45
iter:  17 02:46:30  -109.231981c -3.47  -2.70
iter:  18 02:47:12  -109.226128c -3.81  -2.93
iter:  19 02:47:53  -109.239262c -4.24  -3.05
iter:  20 02:48:36  -109.224599c -4.77  -2.97
iter:  21 02:49:19  -109.222502c -4.76  -3.11
iter:  22 02:49:59  -109.221029c -4.85  -3.32
iter:  23 02:50:39  -109.221221c -5.61  -3.40
iter:  24 02:51:20  -109.220326c -5.59  -3.49
iter:  25 02:52:02  -109.220257c -5.38  -3.60
iter:  26 02:52:43  -109.220437c -5.87  -3.82
iter:  27 02:53:23  -109.220698c -6.33  -3.95
iter:  28 02:54:05  -109.220161c -6.30  -4.03c
iter:  29 02:54:44  -109.220584c -6.29  -3.80
iter:  30 02:55:24  -109.220384c -6.89  -4.23c
iter:  31 02:56:06  -109.220437c -7.18  -4.35c
iter:  32 02:57:03  -109.220362c -7.26  -4.37c
iter:  33 02:57:53  -109.220324c -7.25  -4.49c
iter:  34 02:58:34  -109.220212c -7.71c -4.63c

Converged after 34 iterations.

Dipole moment: (-1.115435, -0.248193, 0.079411) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -181.070487
Potential:      +17.258612
External:        +0.000000
XC:             +58.607771
Entropy (-ST):   -2.180667
Local:           -2.925774
--------------------------
Free energy:   -110.310545
Extrapolated:  -109.220212

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52929    1.46040
  0   285     -0.51156    1.38777
  0   286     -0.49017    1.29334
  0   287     -0.45730    1.13697

  1   284     -0.51171    1.38839
  1   285     -0.49016    1.29326
  1   286     -0.46987    1.19804
  1   287     -0.43600    1.03132


Fermi level: -0.42973

No gap

Forces in eV/Ang:
  0 Pd    0.26332    0.13096    0.43906
  1 Au    0.00945   -0.04003   -0.10599
  2 Pd   -0.12348   -0.07428    0.10207
  3 Pd    0.18167    0.22618   -0.06730
  4 Pd   -0.24927   -0.24907   -0.24976
  5 Pd   -0.02742    0.25543   -0.25265
  6 Pd    0.03958   -0.02267   -0.12513
  7 Pd   -0.22762    0.05796    0.02704
  8 Pd    0.27192    0.07027   -0.08911
  9 Au   -0.15961    0.10682    0.19353
 10 Pd   -0.11500   -0.08299    0.14578
 11 Pd    0.10165    0.29523    0.33220
 12 Pd   -0.19664   -0.21530    0.06007
 13 Pd    0.08535    0.36001    0.15192
 14 Pd    0.11557    0.02588    0.00690
 15 Pd    0.12480   -0.04523   -0.00573
 16 Pd    0.09920    0.01860    0.04186
 17 Pd    0.02442   -0.08255    0.22149
 18 Pd   -0.09744    0.09551    0.20809
 19 Pd   -0.05977    0.05371    0.35244
 20 Au   -0.13531    0.06308    0.38894
 21 Pd    0.13213    0.01292   -0.08763
 22 Pd    0.13899   -0.01552   -0.25750
 23 Pd   -0.10562    0.01662   -0.48405
 24 Pd    0.13410    0.02098    0.15229
 25 Pd   -0.08775   -0.20123   -0.06019
 26 Au   -0.00746   -0.15910   -0.64241
 27 Au    0.05762   -0.05844   -0.64380
 28 Pd    0.09343   -0.11088   -0.08321
 29 Pd   -0.12719   -0.24999    0.21473
 30 Au   -0.28700   -0.07440    0.14629
 31 Pd   -0.05467   -0.00703   -0.03843
 32 Au    0.22052   -0.00872    0.09305
 33 Pd    0.06604   -0.04375   -0.01649
 34 Pd    0.06990    0.23150    0.49090
 35 Pd    0.01854   -0.08969    0.09369
 36 Pd    0.08870   -0.12900   -0.06849
 37 Pd   -0.27835   -0.08925   -0.64084

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305980    0.013096   10.112920    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075426    2.194209   10.058415    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575051    4.022627   10.898447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810734    1.854461   10.881509    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254722    3.638779   11.682488    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482074    1.491018   11.682200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975855    3.295050   12.514176    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154303    1.104902   12.529393    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717175    2.937976   13.337004    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.879190    0.743419   13.365268    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370732    2.556281   14.179718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597564    0.395892   14.198360    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054817    2.176681   14.990372    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288183    0.036001   14.999557    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804124    1.834431   15.804280    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599880    4.025532   15.803017    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494736    1.467334   16.627001    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282090    3.655431   16.644964    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167320    1.108656   17.462850    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965919    3.302688   17.477284    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.881620    0.739045   18.300160    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703196    2.932241   18.252503    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601298    0.364817   19.054741    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371670    2.566242   19.032086    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882723    4.398522   10.084243    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655370    6.574512   10.062995    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381486    6.212357   10.823998    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.080242    5.856054   11.643084    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.776072    5.484441   12.518369    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.472097    5.104162   13.367387    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.148365    4.755352   14.179768    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658679    6.593933   14.980521    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891365    4.395552   14.993670    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388836    6.223891   15.801941    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081470    5.885048   16.671905    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768583    5.486560   17.451409    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493686    5.116261   18.254416    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149229    4.753867   19.016406    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 02:59:41  -120.426008  -1.42
iter:   2 03:00:24  -174.772912  -0.86  -1.69
iter:   3 03:01:09  -116.345723  -1.50  -1.31
iter:   4 03:01:50  -110.805643  -2.03  -1.90
iter:   5 03:02:35  -109.915465  -2.67  -2.26
iter:   6 03:03:15  -109.833851  -3.03  -2.42
iter:   7 03:03:58  -109.771873c -2.91  -2.39
iter:   8 03:04:43  -109.543929  -3.62  -2.41
iter:   9 03:05:26  -109.495900c -3.72  -2.69
iter:  10 03:06:08  -109.488507c -3.83  -2.82
iter:  11 03:06:50  -109.481091c -4.39  -2.96
iter:  12 03:07:33  -109.478404c -4.56  -3.06
iter:  13 03:08:28  -109.481778c -5.09  -3.11
iter:  14 03:09:12  -109.475343c -4.46  -3.14
iter:  15 03:09:56  -109.475793c -5.01  -3.38
iter:  16 03:10:41  -109.475485c -5.33  -3.49
iter:  17 03:11:24  -109.474921c -5.34  -3.56
iter:  18 03:12:09  -109.475032c -5.41  -3.79
iter:  19 03:12:56  -109.474462c -5.87  -3.87
iter:  20 03:13:40  -109.475028c -5.93  -3.66
iter:  21 03:14:22  -109.474683c -6.43  -3.95
iter:  22 03:15:06  -109.474579c -6.42  -4.17c
iter:  23 03:15:51  -109.474517c -6.70  -4.33c
iter:  24 03:16:51  -109.474522c -7.11  -4.38c
iter:  25 03:17:49  -109.474763c -7.12  -4.45c
iter:  26 03:18:33  -109.474582c -7.28  -4.46c
iter:  27 03:19:15  -109.474733c -7.25  -4.57c
iter:  28 03:19:58  -109.474722c -7.62c -4.74c

Converged after 28 iterations.

Dipole moment: (-1.418079, -2.067058, 0.295727) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.279431
Potential:      +21.750365
External:        +0.000000
XC:             +59.062655
Entropy (-ST):   -2.174663
Local:           -2.920979
--------------------------
Free energy:   -110.562054
Extrapolated:  -109.474722

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53327    1.44067
  0   285     -0.51867    1.37999
  0   286     -0.50136    1.30360
  0   287     -0.46568    1.13427

  1   284     -0.51717    1.37356
  1   285     -0.49628    1.28038
  1   286     -0.47693    1.18906
  1   287     -0.44709    1.04211


Fermi level: -0.43866

No gap

Forces in eV/Ang:
  0 Pd    0.19695    0.14849    0.10809
  1 Au    0.09221   -0.01299   -0.05250
  2 Pd   -0.00262    0.02979   -0.02000
  3 Pd    0.03083    0.00078    0.00158
  4 Pd   -0.08717   -0.01983   -0.11749
  5 Pd   -0.08965    0.00677   -0.12124
  6 Pd   -0.08190    0.05019    0.05327
  7 Pd   -0.06074    0.05827    0.08150
  8 Pd    0.02065   -0.04753   -0.00991
  9 Au    0.10655   -0.05084   -0.08842
 10 Pd   -0.01160   -0.01091    0.06150
 11 Pd    0.03899   -0.06582   -0.09930
 12 Pd   -0.01492    0.08740    0.09710
 13 Pd   -0.06123   -0.13014    0.02017
 14 Pd   -0.03697    0.00655    0.12854
 15 Pd    0.07356   -0.00614    0.05450
 16 Pd    0.02125   -0.01642   -0.00196
 17 Pd    0.07660   -0.03092   -0.10104
 18 Pd    0.06652   -0.00188    0.21297
 19 Pd    0.04313   -0.02018    0.14867
 20 Au   -0.05490    0.01283    0.18780
 21 Pd   -0.00817   -0.01812   -0.05843
 22 Pd    0.00203    0.03917   -0.12951
 23 Pd   -0.08207   -0.03675   -0.17986
 24 Pd    0.11300   -0.07650   -0.01573
 25 Pd    0.05134   -0.01827    0.02398
 26 Au   -0.03761    0.00077   -0.18259
 27 Au   -0.27441   -0.11201    0.00748
 28 Pd   -0.05220    0.02463    0.03938
 29 Pd    0.04105    0.07040   -0.05638
 30 Au    0.14620    0.04094   -0.06996
 31 Pd    0.02064    0.02547    0.14101
 32 Au   -0.15068   -0.00996    0.02680
 33 Pd   -0.05234    0.04095    0.06232
 34 Pd    0.18184    0.08756    0.10723
 35 Pd    0.05008   -0.02677    0.07866
 36 Pd   -0.04549    0.03449   -0.05972
 37 Pd   -0.17166   -0.05054   -0.25412

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335447    0.033691   10.136160    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.086491    2.191722   10.049701    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571781    4.024345   10.898545    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818717    1.859981   10.880080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238494    3.630471   11.662686    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470879    1.497942   11.661887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967179    3.300405   12.517435    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141701    1.113142   12.539622    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726127    2.934076   13.333700    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887884    0.740007   13.359520    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366609    2.553007   14.190445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604586    0.395240   14.194660    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048344    2.181787   15.003227    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283034    0.029344   15.005573    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802552    1.835822   15.819554    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611521    4.023726   15.809285    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499615    1.465851   16.627775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291680    3.649815   16.638403    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.172801    1.110727   17.492875    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969555    3.301605   17.503215    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.871920    0.742067   18.331566    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705407    2.930421   18.243533    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604872    0.369048   19.033340    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359489    2.562322   18.999330    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.899223    4.390033   10.086049    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659299    6.567536   10.064369    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.376886    6.208630   10.787122    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.049372    5.841487   11.628514    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772179    5.484675   12.521001    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.473870    5.106438   13.365913    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158661    4.758378   14.175056    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.659792    6.596757   14.996173    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878947    4.394171   14.999053    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.384269    6.227654   15.808871    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.104520    5.900894   16.696289    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774914    5.481262   17.462903    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.490468    5.117219   18.245753    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122373    4.745785   18.971161    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:21:03  -113.201942  -1.92
iter:   2 03:21:54  -141.430774  -1.32  -1.91
iter:   3 03:22:39  -112.681139  -1.95  -1.49
iter:   4 03:23:25  -109.899383  -2.43  -2.08
iter:   5 03:24:16  -109.646568  -3.19  -2.54
iter:   6 03:24:59  -109.611078  -3.50  -2.73
iter:   7 03:25:57  -109.586010c -4.02  -2.80
iter:   8 03:26:39  -109.572070c -4.64  -2.91
iter:   9 03:27:18  -109.566425c -4.23  -3.04
iter:  10 03:28:00  -109.564994c -4.72  -3.25
iter:  11 03:28:42  -109.564593c -5.30  -3.35
iter:  12 03:29:39  -109.562847c -4.93  -3.41
iter:  13 03:30:47  -109.564996c -5.41  -3.63
iter:  14 03:31:35  -109.562748c -5.56  -3.61
iter:  15 03:32:21  -109.562397c -5.88  -3.58
iter:  16 03:33:12  -109.562441c -5.81  -3.84
iter:  17 03:33:55  -109.562382c -6.11  -4.15c
iter:  18 03:34:42  -109.562419c -6.65  -4.23c
iter:  19 03:35:26  -109.562445c -6.87  -4.35c
iter:  20 03:36:12  -109.562387c -6.96  -4.45c
iter:  21 03:36:55  -109.562772c -7.14  -4.48c
iter:  22 03:37:39  -109.562547c -7.42c -4.29c

Converged after 22 iterations.

Dipole moment: (-1.768005, -2.577510, 0.357021) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.203154
Potential:      +22.425864
External:        +0.000000
XC:             +59.202289
Entropy (-ST):   -2.160315
Local:           -2.907389
--------------------------
Free energy:   -110.642705
Extrapolated:  -109.562547

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.53566    1.41788
  0   285     -0.52631    1.37855
  0   286     -0.51038    1.30834
  0   287     -0.47450    1.13843

  1   284     -0.52364    1.36706
  1   285     -0.50243    1.27195
  1   286     -0.47911    1.16098
  1   287     -0.45543    1.04396


Fermi level: -0.44663

No gap

Forces in eV/Ang:
  0 Pd    0.09900    0.06207    0.06543
  1 Au    0.12395    0.03284    0.01747
  2 Pd    0.01775    0.04938   -0.03052
  3 Pd   -0.03879   -0.03186    0.00289
  4 Pd   -0.04283   -0.01010   -0.05002
  5 Pd   -0.02776   -0.07009   -0.04390
  6 Pd   -0.03787   -0.02533    0.01635
  7 Pd   -0.00675    0.00358    0.10359
  8 Pd   -0.06148   -0.00013    0.06369
  9 Au    0.02909   -0.00477   -0.00367
 10 Pd    0.02929    0.03603   -0.02348
 11 Pd   -0.02764   -0.06955   -0.09533
 12 Pd    0.04974   -0.01802    0.05445
 13 Pd    0.01258   -0.08495    0.01744
 14 Pd   -0.04980   -0.01630    0.03349
 15 Pd   -0.02878    0.00741   -0.02584
 16 Pd    0.00431   -0.05499   -0.10310
 17 Pd    0.05550    0.01738   -0.21275
 18 Pd    0.08019   -0.01220    0.11333
 19 Pd    0.05267   -0.02060    0.06568
 20 Au   -0.00963    0.01098    0.13488
 21 Pd   -0.05300   -0.01543   -0.01039
 22 Pd   -0.04923    0.03578   -0.04032
 23 Pd   -0.05180   -0.01300   -0.02815
 24 Pd    0.02887   -0.01343    0.00660
 25 Pd    0.04622    0.03591    0.04271
 26 Au   -0.03736    0.00924   -0.10151
 27 Au   -0.09446   -0.03708   -0.01465
 28 Pd   -0.08542    0.05762    0.06052
 29 Pd    0.06240    0.07271   -0.04953
 30 Au   -0.00194    0.03790   -0.01460
 31 Pd   -0.00584    0.02122    0.07640
 32 Au    0.00570   -0.03067    0.06537
 33 Pd    0.01659    0.00926   -0.01133
 34 Pd    0.12354    0.02524   -0.03661
 35 Pd    0.04400   -0.02692    0.04363
 36 Pd   -0.07421    0.04841   -0.03833
 37 Pd   -0.10135   -0.01777   -0.03401

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.367385    0.054058   10.162897    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.110952    2.195325   10.047281    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.571369    4.031783   10.895290    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818601    1.860647   10.878918    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.221165    3.621614   11.642736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461437    1.493536   11.642659    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958188    3.298211   12.519452    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131948    1.117986   12.560761    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724180    2.933538   13.341133    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893631    0.739493   13.359559    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367818    2.556133   14.193344    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604622    0.388426   14.183052    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050595    2.177688   15.018112    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284245    0.018608   15.013164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795742    1.834191   15.831267    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613627    4.023470   15.807645    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503831    1.456756   16.612288    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304843    3.649013   16.605181    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186342    1.111102   17.526478    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978528    3.298702   17.529761    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864320    0.746030   18.371959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699894    2.927412   18.236846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.600625    0.376253   19.014161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344601    2.558896   18.973947    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912663    4.384732   10.090189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666933    6.567303   10.070820    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.368923    6.206124   10.745903    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.022528    5.828696   11.610281    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758394    5.492256   12.530454    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.482593    5.115119   13.360713    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.158152    4.764519   14.173048    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.658475    6.601193   15.014190    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.878161    4.388578   15.013124    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386060    6.230000   15.809650    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.134761    5.914988   16.708013    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.784817    5.473412   17.476022    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.478675    5.123349   18.235030    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.090899    4.738259   18.937303    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:38:50  -110.564244  -1.96
iter:   2 03:39:35  -120.196540  -1.96  -2.22
iter:   3 03:40:17  -110.156415  -2.42  -1.75
iter:   4 03:40:59  -109.643228  -2.99  -2.40
iter:   5 03:41:39  -109.636479  -3.74  -2.88
iter:   6 03:42:37  -109.623645c -4.12  -2.92
iter:   7 03:43:35  -109.628369c -4.23  -3.07
iter:   8 03:44:21  -109.618392c -4.51  -3.09
iter:   9 03:45:12  -109.620644c -5.01  -3.32
iter:  10 03:45:53  -109.617440c -5.14  -3.33
iter:  11 03:46:34  -109.616544c -4.96  -3.48
iter:  12 03:47:16  -109.616431c -5.36  -3.69
iter:  13 03:48:12  -109.616168c -5.84  -3.77
iter:  14 03:49:01  -109.617050c -5.72  -3.87
iter:  15 03:49:52  -109.615879c -6.17  -3.90
iter:  16 03:50:33  -109.616217c -6.37  -3.99
iter:  17 03:51:16  -109.616167c -6.74  -4.16c
iter:  18 03:51:59  -109.616248c -6.89  -4.22c
iter:  19 03:52:43  -109.616265c -6.82  -4.26c
iter:  20 03:53:21  -109.616237c -7.00  -4.41c
iter:  21 03:54:01  -109.616375c -7.45c -4.54c

Converged after 21 iterations.

Dipole moment: (-1.802362, -2.911732, 0.395355) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.165845
Potential:      +23.168729
External:        +0.000000
XC:             +59.339865
Entropy (-ST):   -2.141280
Local:           -2.888484
--------------------------
Free energy:   -110.687015
Extrapolated:  -109.616375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54236    1.39976
  0   285     -0.53998    1.38971
  0   286     -0.52097    1.30627
  0   287     -0.48713    1.14617

  1   284     -0.53417    1.36481
  1   285     -0.51088    1.25986
  1   286     -0.48351    1.12842
  1   287     -0.46520    1.03753


Fermi level: -0.45769

No gap

Forces in eV/Ang:
  0 Pd    0.01852    0.00379   -0.00354
  1 Au    0.05705    0.04081    0.03652
  2 Pd   -0.01194    0.00641    0.02442
  3 Pd   -0.00522   -0.01871    0.02011
  4 Pd    0.02248   -0.01184    0.00045
  5 Pd   -0.00781   -0.05400    0.03858
  6 Pd   -0.01489    0.00257    0.05151
  7 Pd    0.02184   -0.01584    0.05410
  8 Pd   -0.03905    0.03998    0.01381
  9 Au   -0.01638   -0.01012    0.03781
 10 Pd   -0.00037    0.00524   -0.10539
 11 Pd   -0.02218   -0.01147   -0.09089
 12 Pd    0.06197   -0.02912    0.00217
 13 Pd    0.02035   -0.02613   -0.00787
 14 Pd   -0.01409   -0.06945    0.00106
 15 Pd   -0.02196    0.00092   -0.05085
 16 Pd    0.00308   -0.01056   -0.09408
 17 Pd   -0.01355    0.00779   -0.04327
 18 Pd    0.02980    0.03099    0.02121
 19 Pd   -0.01270    0.00638    0.00996
 20 Au    0.02642    0.00518    0.05916
 21 Pd   -0.02904   -0.01798    0.02293
 22 Pd   -0.03561   -0.00348    0.02377
 23 Pd   -0.01173    0.03381    0.00870
 24 Pd   -0.01243    0.05994    0.01656
 25 Pd   -0.00237    0.05110    0.04434
 26 Au    0.01083    0.00293   -0.02112
 27 Au    0.02138   -0.01513    0.01064
 28 Pd   -0.04199    0.01831    0.05124
 29 Pd   -0.02555    0.03430   -0.05068
 30 Au    0.05404    0.00059   -0.06484
 31 Pd    0.01901   -0.00949    0.03185
 32 Au    0.00554   -0.03165    0.01792
 33 Pd    0.00042    0.01428   -0.02561
 34 Pd    0.00889   -0.03460   -0.05032
 35 Pd    0.01101    0.00698    0.04051
 36 Pd   -0.02862   -0.00151   -0.01688
 37 Pd   -0.03555    0.01217    0.06182

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.377508    0.059664   10.169331    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.122434    2.200429   10.050294    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.569379    4.033691   10.897893    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818999    1.859400   10.880898    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.219352    3.617705   11.637575    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458020    1.487505   11.642099    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954338    3.298648   12.525986    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.131559    1.117677   12.571348    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720512    2.937979   13.343435    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893074    0.738071   13.363860    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367383    2.556784   14.182446    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602800    0.386471   14.170696    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057394    2.173722   15.021875    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286517    0.013874   15.014164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.793094    1.825841   15.834561    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.612605    4.023300   15.801909    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505442    1.454036   16.598907    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306115    3.649166   16.594833    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192257    1.115201   17.537130    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978589    3.299018   17.537881    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865217    0.747621   18.388573    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696033    2.924674   18.237610    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.596307    0.377276   19.011734    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339685    2.562081   18.967376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.914929    4.390337   10.093197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668006    6.572382   10.077094    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.368590    6.205493   10.732776    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.018320    5.823544   11.606422    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.751130    5.495407   12.538075    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480801    5.120298   13.354117    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164994    4.765661   14.164826    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660557    6.600973   15.022053    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.877922    4.383830   15.018008    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.386064    6.232327   15.807327    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142571    5.914810   16.706825    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.788220    5.472437   17.484021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.473356    5.123958   18.230507    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.079032    4.737695   18.934389    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 03:55:04  -110.249130  -2.70
iter:   2 03:55:42  -119.970751  -2.03  -2.29
iter:   3 03:56:24  -110.201185  -2.54  -1.74
iter:   4 03:57:13  -109.669411  -3.23  -2.39
iter:   5 03:57:54  -109.634482  -3.88  -2.95
iter:   6 03:58:39  -109.633780c -4.77  -3.26
iter:   7 03:59:22  -109.634390c -5.03  -3.33
iter:   8 04:00:04  -109.631461c -5.05  -3.42
iter:   9 04:00:47  -109.631861c -5.36  -3.53
iter:  10 04:01:27  -109.631269c -5.82  -3.75
iter:  11 04:02:26  -109.631473c -5.80  -3.85
iter:  12 04:03:14  -109.631074c -5.97  -3.88
iter:  13 04:03:57  -109.630674c -6.33  -4.01c
iter:  14 04:04:38  -109.631056c -6.85  -4.24c
iter:  15 04:05:26  -109.630564c -6.59  -4.09c
iter:  16 04:06:08  -109.630639c -6.64  -4.38c
iter:  17 04:06:49  -109.630630c -7.39  -4.51c
iter:  18 04:07:31  -109.630671c -7.50c -4.56c

Converged after 18 iterations.

Dipole moment: (-1.804727, -2.943275, 0.398381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.000171
Potential:      +22.974555
External:        +0.000000
XC:             +59.342396
Entropy (-ST):   -2.136353
Local:           -2.879275
--------------------------
Free energy:   -110.698848
Extrapolated:  -109.630671

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54443    1.39694
  0   285     -0.54269    1.38957
  0   286     -0.52408    1.30792
  0   287     -0.49016    1.14755

  1   284     -0.53688    1.36464
  1   285     -0.51289    1.25643
  1   286     -0.48467    1.12058
  1   287     -0.46692    1.03243


Fermi level: -0.46043

No gap

Forces in eV/Ang:
  0 Pd   -0.00441    0.01397   -0.00974
  1 Au    0.02353    0.03107    0.03816
  2 Pd   -0.01076    0.00011    0.01967
  3 Pd    0.00281    0.00535    0.02178
  4 Pd    0.01005   -0.01498   -0.00806
  5 Pd    0.00493   -0.01877    0.01738
  6 Pd    0.01753   -0.02306    0.01138
  7 Pd    0.02118   -0.00951    0.00036
  8 Pd   -0.03071    0.01433   -0.00156
  9 Au   -0.00746   -0.00156    0.00607
 10 Pd    0.01031    0.02061   -0.06174
 11 Pd   -0.00927   -0.00735   -0.05354
 12 Pd   -0.00031   -0.01014    0.01928
 13 Pd    0.01617    0.01129    0.01325
 14 Pd    0.01051   -0.02605    0.01595
 15 Pd   -0.01192   -0.01351   -0.02270
 16 Pd    0.00753    0.00223   -0.03797
 17 Pd   -0.01189    0.00938   -0.03265
 18 Pd   -0.00010    0.01484   -0.00643
 19 Pd   -0.01726    0.01326    0.00063
 20 Au    0.00762    0.00522    0.02145
 21 Pd   -0.00854   -0.00881   -0.00962
 22 Pd    0.00381   -0.00786   -0.00718
 23 Pd   -0.01595    0.01469   -0.01631
 24 Pd    0.00073    0.03826    0.01808
 25 Pd    0.00775    0.03390    0.03804
 26 Au    0.00685   -0.01623   -0.00658
 27 Au    0.03161    0.00534   -0.01449
 28 Pd   -0.01210   -0.00017    0.02857
 29 Pd    0.00719    0.00572   -0.03087
 30 Au   -0.02347   -0.00486   -0.01401
 31 Pd   -0.00801   -0.02447    0.04736
 32 Au    0.02308   -0.01844    0.04462
 33 Pd    0.02406   -0.01447   -0.03602
 34 Pd   -0.02722   -0.02191   -0.02615
 35 Pd   -0.00695    0.00582    0.01401
 36 Pd   -0.01806   -0.01904   -0.02742
 37 Pd   -0.00812    0.01655    0.03191

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.385825    0.067559   10.174007    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134155    2.208044   10.057247    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.566401    4.035229   10.902181    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820255    1.860072   10.885339    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217937    3.612290   11.631066    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455694    1.481705   11.642029    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954114    3.295409   12.531515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.133399    1.116918   12.578509    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714154    2.942049   13.344425    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.892796    0.736705   13.366248    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368664    2.560458   14.167968    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600959    0.383664   14.154644    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060260    2.170561   15.028821    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289821    0.012036   15.017694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792991    1.817526   15.840827    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.611224    4.020818   15.795881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508067    1.452478   16.585400    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306302    3.650304   16.581913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196362    1.119775   17.545544    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976592    3.301088   17.545400    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.865721    0.749693   18.404834    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692576    2.921558   18.235253    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594882    0.377236   19.006577    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332839    2.565498   18.957508    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918270    4.398319   10.097922    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670645    6.579962   10.086955    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.368736    6.202128   10.720306    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.017261    5.819992   11.600344    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.744481    5.497389   12.547292    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.481864    5.124589   13.345237    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165500    4.766055   14.157902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660292    6.597284   15.036147    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.880293    4.378067   15.028958    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389700    6.231532   15.800903    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.145438    5.913103   16.704398    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.789781    5.472107   17.491870    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466813    5.121581   18.222453    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.068069    4.739108   18.932832    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  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 04:08:39  -109.771821  -2.67
iter:   2 04:09:23  -112.373075  -2.69  -2.61
iter:   3 04:10:12  -109.655397  -3.07  -2.01
iter:   4 04:11:05  -109.646069  -3.92  -3.07
iter:   5 04:11:58  -109.641256c -4.72  -3.12
iter:   6 04:12:47  -109.640413c -4.96  -3.32
iter:   7 04:13:29  -109.639890c -4.90  -3.45
iter:   8 04:14:11  -109.640423c -5.32  -3.58
iter:   9 04:14:54  -109.639752c -5.66  -3.75
iter:  10 04:15:36  -109.639956c -5.55  -3.89
iter:  11 04:16:18  -109.639608c -6.09  -3.96
iter:  12 04:16:59  -109.639569c -6.40  -4.12c
iter:  13 04:17:41  -109.639475c -6.43  -4.22c
iter:  14 04:18:23  -109.639237c -6.66  -4.41c
iter:  15 04:19:05  -109.639389c -7.17  -4.51c
iter:  16 04:19:48  -109.639357c -7.37  -4.64c
iter:  17 04:20:28  -109.639378c -7.55c -4.72c

Converged after 17 iterations.

Dipole moment: (-1.798989, -3.239431, 0.430710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.644373
Potential:      +22.677147
External:        +0.000000
XC:             +59.275575
Entropy (-ST):   -2.132341
Local:           -2.881556
--------------------------
Free energy:   -110.705548
Extrapolated:  -109.639378

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54718    1.39939
  0   285     -0.54358    1.38414
  0   286     -0.52731    1.31270
  0   287     -0.49283    1.15000

  1   284     -0.53844    1.36203
  1   285     -0.51473    1.25488
  1   286     -0.48601    1.11654
  1   287     -0.46761    1.02504


Fermi level: -0.46260

No gap

Forces in eV/Ang:
  0 Pd   -0.01275    0.01864   -0.02013
  1 Au   -0.01275    0.01471    0.00932
  2 Pd   -0.00232   -0.00177    0.01211
  3 Pd    0.01787    0.01214    0.01032
  4 Pd    0.01354   -0.00045   -0.01368
  5 Pd    0.01102    0.00861    0.00247
  6 Pd    0.01830    0.00598    0.02115
  7 Pd    0.01152   -0.00957   -0.01755
  8 Pd    0.00047   -0.00844    0.00770
  9 Au   -0.00744   -0.00361    0.03990
 10 Pd   -0.00931   -0.00182   -0.01532
 11 Pd    0.01451    0.01425   -0.00346
 12 Pd   -0.01032   -0.00572    0.00552
 13 Pd   -0.00412    0.01446    0.00616
 14 Pd    0.01031   -0.01653   -0.00508
 15 Pd    0.01255   -0.01718   -0.01602
 16 Pd    0.00437    0.00761   -0.01283
 17 Pd   -0.01477    0.00538    0.02054
 18 Pd   -0.02532   -0.00080   -0.01331
 19 Pd   -0.02184    0.00485    0.00544
 20 Au   -0.00431    0.00135   -0.00672
 21 Pd   -0.00182   -0.00344   -0.01289
 22 Pd    0.01556   -0.01109   -0.02193
 23 Pd   -0.00307    0.00323   -0.01867
 24 Pd    0.00857    0.02239    0.01054
 25 Pd   -0.00101    0.00968    0.01639
 26 Au    0.01625   -0.02311    0.00483
 27 Au    0.02706    0.00365   -0.00537
 28 Pd    0.01210   -0.00788    0.02669
 29 Pd   -0.00740   -0.01032   -0.00102
 30 Au    0.00364   -0.00286   -0.00969
 31 Pd    0.00237   -0.01165    0.01145
 32 Au   -0.01296   -0.00735    0.01740
 33 Pd    0.00808   -0.01009   -0.02398
 34 Pd   -0.03843   -0.00603   -0.00916
 35 Pd   -0.02760    0.01446    0.01237
 36 Pd    0.00635   -0.01141   -0.02508
 37 Pd    0.00474    0.01243    0.00496

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.990    21.990   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     83.348    83.348   1.3% ||
Hamiltonian:                                15.253     0.084   0.0% |
 Atomic:                                     3.665     2.536   0.0% |
  XC Correction:                             1.129     1.129   0.0% |
 Calculate atomic Hamiltonians:              7.029     7.029   0.1% |
 Communicate:                                0.371     0.371   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.054     4.054   0.1% |
LCAO initialization:                        59.058     0.379   0.0% |
 LCAO eigensolver:                           4.339     0.001   0.0% |
  Calculate projections:                     0.025     0.025   0.0% |
  DenseAtomicCorrection:                     0.022     0.022   0.0% |
  Distribute overlap matrix:                 0.320     0.320   0.0% |
  Orbital Layouts:                           0.258     0.258   0.0% |
  Potential matrix:                          3.673     3.673   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              53.327    53.327   0.8% |
 Set positions (LCAO WFS):                   1.013     0.244   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.496     0.496   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.581     0.581   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                                6178.685   603.404   9.4% |---|
 Davidson:                                4734.243   915.774  14.3% |-----|
  Apply H:                                 528.446   518.092   8.1% |--|
   HMM T:                                   10.353    10.353   0.2% |
  Subspace diag:                           839.050     0.035   0.0% |
   calc_h_matrix:                          632.657   113.481   1.8% ||
    Apply H:                               519.176   508.758   8.0% |--|
     HMM T:                                 10.418    10.418   0.2% |
   diagonalize:                             23.343    23.343   0.4% |
   rotate_psi:                             183.015   183.015   2.9% ||
  calc. matrices:                         1752.159   721.460  11.3% |----|
   Apply H:                               1030.699  1010.279  15.8% |-----|
    HMM T:                                  20.420    20.420   0.3% |
  diagonalize:                             343.874   343.874   5.4% |-|
  rotate_psi:                              354.941   354.941   5.6% |-|
 Density:                                  509.229     0.007   0.0% |
  Atomic density matrices:                   5.166     5.166   0.1% |
  Mix:                                     193.702   193.702   3.0% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          310.257   310.250   4.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              313.673     1.645   0.0% |
  Atomic:                                   70.153    48.098   0.8% |
   XC Correction:                           22.055    22.055   0.3% |
  Calculate atomic Hamiltonians:           147.943   147.943   2.3% ||
  Communicate:                               2.721     2.721   0.0% |
  Poisson:                                   1.091     1.091   0.0% |
  XC 3D grid:                               90.120    90.120   1.4% ||
 Orthonormalize:                            18.135     0.003   0.0% |
  calc_s_matrix:                             2.741     2.741   0.0% |
  inverse-cholesky:                          0.319     0.319   0.0% |
  projections:                              10.584    10.584   0.2% |
  rotate_psi_s:                              4.488     4.488   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      33.233    33.233   0.5% |
-------------------------------------------------------------------
Total:                                              6392.179 100.0%

Memory usage: 925.51 MiB
Date: Mon Mar 27 04:20:42 2023
