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

User:   lacmarco@node248.cluster
Date:   Sun Mar 26 00:07:57 2023
Arch:   x86_64
Pid:    68920
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8249978.888572

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 33971, 34027
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*35*140 grid
  Fine grid: 84*70*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 172.21 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:09:39  -140.222622
iter:   2 00:10:16  -133.136214  -1.32  -1.21
iter:   3 00:10:53  -142.610210  -1.47  -1.26
iter:   4 00:11:30  -126.333773  -1.44  -1.22
iter:   5 00:12:08  -119.102469  -0.63  -1.32
iter:   6 00:12:45  -114.546367  -1.57  -1.67
iter:   7 00:13:23  -111.153599  -2.10  -1.80
iter:   8 00:14:00  -109.629632  -1.93  -1.84
iter:   9 00:14:37  -110.325775  -2.46  -1.94
iter:  10 00:15:14  -108.898834  -2.38  -1.94
iter:  11 00:15:51  -108.743349  -2.64  -2.11
iter:  12 00:16:29  -108.630405c -3.11  -2.27
iter:  13 00:17:06  -108.760317c -3.50  -2.31
iter:  14 00:17:43  -108.739288c -3.17  -2.30
iter:  15 00:18:20  -108.495302c -3.13  -2.33
iter:  16 00:18:57  -108.404312  -3.63  -2.48
iter:  17 00:19:34  -108.366772c -3.68  -2.66
iter:  18 00:20:11  -108.362596c -4.16  -2.94
iter:  19 00:20:49  -108.365584c -4.05  -3.00
iter:  20 00:21:26  -108.360871c -4.75  -3.07
iter:  21 00:22:03  -108.356868c -5.06  -3.08
iter:  22 00:22:40  -108.354970c -5.09  -3.27
iter:  23 00:23:17  -108.354485c -5.16  -3.30
iter:  24 00:23:54  -108.353959c -5.51  -3.47
iter:  25 00:24:31  -108.354210c -5.76  -3.58
iter:  26 00:25:09  -108.353804c -5.70  -3.66
iter:  27 00:25:46  -108.354689c -5.90  -3.71
iter:  28 00:26:23  -108.353845c -6.45  -3.71
iter:  29 00:27:00  -108.353990c -6.46  -3.86
iter:  30 00:27:37  -108.353766c -6.10  -3.94
iter:  31 00:28:15  -108.353819c -6.47  -4.20c
iter:  32 00:28:53  -108.353700c -7.09  -4.34c
iter:  33 00:29:30  -108.353773c -7.39  -4.37c
iter:  34 00:30:07  -108.353629c -7.20  -4.49c
iter:  35 00:30:45  -108.353675c -7.56c -4.53c

Converged after 35 iterations.

Dipole moment: (-1.939353, -0.216998, 0.030424) |e|*Ang

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

Kinetic:       -175.140130
Potential:      +17.025094
External:        +0.000000
XC:             +53.514297
Entropy (-ST):   -2.060869
Local:           -2.722503
--------------------------
Free energy:   -109.384110
Extrapolated:  -108.353675

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51043    1.53194
  0   283     -0.47910    1.41047
  0   284     -0.44020    1.23708
  0   285     -0.40002    1.04075

  1   282     -0.45272    1.29522
  1   283     -0.43972    1.23484
  1   284     -0.41273    1.10395
  1   285     -0.38126    0.94702


Fermi level: -0.39186

No gap

Forces in eV/Ang:
  0 Pd    0.19698    0.00355    0.45571
  1 Pd    0.04567    0.05411    0.25733
  2 Au    0.15697   -0.01914   -0.61397
  3 Au    0.08663   -0.08920   -0.61131
  4 Pd    0.14555    0.03543   -0.31182
  5 Pd    0.01921   -0.14725   -0.24531
  6 Pd   -0.18232    0.40458    0.04653
  7 Au   -0.26553    0.14287   -0.40190
  8 Pd    0.04841   -0.03805    0.37553
  9 Au    0.09289    0.08857    0.22336
 10 Pd   -0.08073    0.08429    0.21073
 11 Pd    0.16342    0.17506   -0.08971
 12 Pd    0.06239    0.29550    0.18714
 13 Au   -0.08834   -0.10326    0.24010
 14 Pd   -0.07020    0.26735    0.10297
 15 Pd   -0.27486   -0.28498   -0.05236
 16 Pd    0.08129    0.18238    0.12277
 17 Pd    0.26787   -0.27760    0.04363
 18 Pd    0.09292    0.07139    0.34296
 19 Pd    0.06507    0.01058    0.19045
 20 Pd   -0.16187    0.16600   -0.03305
 21 Pd   -0.07127   -0.15771   -0.07496
 22 Pd    0.17495    0.18164   -0.13261
 23 Pd   -0.05755   -0.09292   -0.41824
 24 Pd   -0.19045    0.10481    0.15769
 25 Pd   -0.13742   -0.09028   -0.20728
 26 Pd    0.25160   -0.01982   -0.18667
 27 Pd   -0.26109   -0.25567   -0.39428
 28 Pd   -0.27745   -0.25745    0.06439
 29 Au    0.13417   -0.21422    0.09668
 30 Pd    0.17400   -0.23280   -0.07405
 31 Pd   -0.19517    0.05421    0.26077
 32 Pd    0.01406   -0.09778    0.02050
 33 Au    0.15267    0.22178    0.01667
 34 Pd    0.27294    0.00939    0.43292
 35 Pd   -0.10017   -0.03897   -0.04278
 36 Au   -0.17019   -0.00869    0.57680
 37 Pd   -0.11936   -0.12615   -0.53441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299346    0.000355   10.114585    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079047    2.203622   10.094747    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603096    4.028141   10.826842    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801230    1.822923   10.827108    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.294202    3.667229   11.676282    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486736    1.450749   11.682933    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953664    3.337775   12.531342    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150510    1.113393   12.486499    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694824    2.927144   13.383467    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.904440    0.741594   13.368250    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374159    2.573009   14.186212    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603741    0.383875   14.156168    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080718    2.227762   15.003078    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.270814   -0.010326   15.008374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785547    1.858578   15.813886    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559913    4.001557   15.798353    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492944    1.483713   16.635091    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306435    3.635925   16.627178    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186356    1.106245   17.476335    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978402    3.298375   17.461084    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878964    0.749337   18.257959    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682856    2.915177   18.253768    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604894    0.384533   19.067229    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376476    2.555288   19.038665    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850266    4.406904   10.084783    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650402    6.585606   10.048286    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.407392    6.226283   10.869572    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.048370    5.836330   11.668036    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738983    5.469784   12.533128    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.498233    5.107738   13.355582    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194463    4.739512   14.157734    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.644627    6.600055   15.010441    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.870718    4.386645   14.986414    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.397498    6.250443   15.805256    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.101773    5.862836   16.666107    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.756710    5.491632   17.437761    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.467796    5.128292   18.318944    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165127    4.750176   19.027048    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:31:46  -116.708549  -1.35
iter:   2 00:32:26  -155.488636  -1.09  -1.75
iter:   3 00:33:07  -113.601691  -1.72  -1.38
iter:   4 00:33:47  -109.320111  -2.12  -1.94
iter:   5 00:34:27  -108.891372  -2.75  -2.27
iter:   6 00:35:08  -108.878292  -2.87  -2.42
iter:   7 00:35:47  -108.752232c -3.47  -2.46
iter:   8 00:36:27  -108.678645c -3.87  -2.58
iter:   9 00:37:08  -108.666314c -3.68  -2.79
iter:  10 00:37:48  -108.666119c -4.30  -2.95
iter:  11 00:38:28  -108.661813c -4.84  -2.99
iter:  12 00:39:08  -108.658247c -4.36  -3.07
iter:  13 00:39:48  -108.670375c -4.71  -3.28
iter:  14 00:40:28  -108.660674c -4.84  -3.13
iter:  15 00:41:09  -108.658423c -5.51  -3.28
iter:  16 00:41:48  -108.657806c -5.14  -3.50
iter:  17 00:42:29  -108.657684c -5.44  -3.68
iter:  18 00:43:09  -108.657576c -5.87  -3.73
iter:  19 00:43:50  -108.657844c -6.16  -3.90
iter:  20 00:44:31  -108.657472c -6.21  -3.93
iter:  21 00:45:12  -108.657552c -6.25  -3.76
iter:  22 00:45:54  -108.657542c -6.58  -4.15c
iter:  23 00:46:35  -108.657517c -6.95  -4.21c
iter:  24 00:47:17  -108.657573c -7.08  -4.28c
iter:  25 00:47:57  -108.657619c -7.08  -4.31c
iter:  26 00:48:39  -108.657422c -6.97  -4.46c
iter:  27 00:49:20  -108.657593c -7.21  -4.15c
iter:  28 00:50:01  -108.657578c -7.86c -4.71c

Converged after 28 iterations.

Dipole moment: (-0.652320, 0.701022, -0.073226) |e|*Ang

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

Kinetic:       -184.754766
Potential:      +25.196427
External:        +0.000000
XC:             +54.641346
Entropy (-ST):   -2.058115
Local:           -2.711528
--------------------------
Free energy:   -109.686636
Extrapolated:  -108.657578

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52585    1.53754
  0   283     -0.48619    1.38200
  0   284     -0.46007    1.26527
  0   285     -0.41188    1.03085

  1   282     -0.46547    1.29019
  1   283     -0.44516    1.19472
  1   284     -0.42182    1.08036
  1   285     -0.39550    0.94898


Fermi level: -0.40571

No gap

Forces in eV/Ang:
  0 Pd    0.07478   -0.05109    0.08611
  1 Pd    0.10343    0.07906    0.06895
  2 Au    0.06840   -0.01783   -0.23567
  3 Au    0.04255   -0.02564   -0.17134
  4 Pd   -0.09360    0.03522   -0.22480
  5 Pd   -0.13414    0.06879   -0.14520
  6 Pd    0.03375   -0.06971    0.02168
  7 Au    0.00641    0.00909    0.30198
  8 Pd   -0.00066   -0.02982   -0.17724
  9 Au   -0.10109   -0.02114   -0.07986
 10 Pd    0.08732   -0.04587    0.03283
 11 Pd    0.09254   -0.00130   -0.04591
 12 Pd   -0.02137   -0.05429   -0.00929
 13 Au   -0.00886    0.03244    0.00257
 14 Pd   -0.07557   -0.01197    0.10198
 15 Pd    0.04367    0.09803    0.17294
 16 Pd    0.06924    0.01743   -0.01982
 17 Pd    0.00534    0.07488   -0.05410
 18 Pd    0.06292    0.01531    0.24599
 19 Pd    0.08453    0.01076    0.18344
 20 Pd   -0.03922   -0.00001    0.05292
 21 Pd   -0.05805   -0.03921    0.01959
 22 Pd    0.03580    0.04346   -0.05541
 23 Pd   -0.03267   -0.04879   -0.18297
 24 Pd   -0.06864   -0.01121    0.06391
 25 Pd    0.05312   -0.03312    0.03210
 26 Pd   -0.01605    0.02396   -0.09024
 27 Pd   -0.16603   -0.03737   -0.12934
 28 Pd    0.02225    0.02102    0.00694
 29 Au    0.00271    0.01127   -0.09068
 30 Pd    0.00226    0.02052    0.04050
 31 Pd   -0.02510    0.00614    0.06888
 32 Pd   -0.03120    0.01717    0.06546
 33 Au    0.04422   -0.07706    0.09282
 34 Pd    0.13480    0.04787    0.18810
 35 Pd    0.03614   -0.04466    0.05042
 36 Au   -0.13227    0.07874    0.12201
 37 Pd   -0.10882   -0.08674   -0.29355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312632   -0.005686   10.134915    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092437    2.214280   10.108661    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614738    4.025585   10.785121    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.808230    1.817891   10.793150    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286192    3.672226   11.642505    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471094    1.455751   11.660151    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953698    3.338319   12.534961    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.145441    1.117622   12.513830    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695809    2.922736   13.370496    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894375    0.741009   13.363596    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382842    2.569369   14.194776    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618416    0.387567   14.148698    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079531    2.227755   15.006079    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267811   -0.008711   15.013960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774953    1.863021   15.828363    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559100    4.007032   15.817914    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503024    1.489809   16.635417    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312962    3.638791   16.621657    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195934    1.109648   17.513334    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989956    3.299896   17.487240    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870709    0.752985   18.263570    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674337    2.907015   18.254467    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.613027    0.393731   19.057678    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371298    2.547403   19.007559    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.837859    4.407865   10.095903    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.653743    6.579655   10.047575    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.411000    6.228718   10.854661    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.022747    5.826235   11.643879    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.735549    5.466642   12.535374    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501506    5.104380   13.346847    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.198559    4.736852   14.160956    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.637330    6.601982   15.024423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.867291    4.386551   14.994705    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.406150    6.246089   15.816739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.123917    5.868775   16.698150    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758836    5.485427   17.442860    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.448214    5.137531   18.346235    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149471    4.737015   18.980145    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:51:03  -112.379618  -1.82
iter:   2 00:51:45  -135.635526  -1.39  -1.91
iter:   3 00:52:26  -111.126736  -1.95  -1.53
iter:   4 00:53:08  -108.982581  -2.48  -2.11
iter:   5 00:53:50  -108.820807  -3.19  -2.55
iter:   6 00:54:32  -108.864747c -3.53  -2.70
iter:   7 00:55:14  -108.765536c -4.01  -2.65
iter:   8 00:55:55  -108.761406c -4.24  -2.96
iter:   9 00:56:37  -108.755527c -4.30  -3.02
iter:  10 00:57:20  -108.753186c -4.83  -3.18
iter:  11 00:58:03  -108.752519c -5.31  -3.28
iter:  12 00:58:46  -108.752732c -5.01  -3.34
iter:  13 00:59:29  -108.751938c -5.08  -3.34
iter:  14 01:00:11  -108.751185c -5.56  -3.64
iter:  15 01:00:54  -108.751119c -5.81  -3.65
iter:  16 01:01:37  -108.750912c -5.90  -3.80
iter:  17 01:02:20  -108.750882c -5.99  -3.95
iter:  18 01:03:02  -108.750800c -6.13  -4.01c
iter:  19 01:03:45  -108.750407c -6.41  -4.09c
iter:  20 01:04:28  -108.750517c -6.92  -4.17c
iter:  21 01:05:10  -108.750476c -7.06  -4.41c
iter:  22 01:05:54  -108.750521c -7.14  -4.49c
iter:  23 01:06:37  -108.750552c -7.38  -4.62c
iter:  24 01:07:20  -108.750582c -7.54c -4.73c

Converged after 24 iterations.

Dipole moment: (-0.946470, 0.913076, -0.098344) |e|*Ang

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

Kinetic:       -188.070039
Potential:      +27.872632
External:        +0.000000
XC:             +55.192310
Entropy (-ST):   -2.045152
Local:           -2.722909
--------------------------
Free energy:   -109.773158
Extrapolated:  -108.750582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53905    1.54238
  0   283     -0.49193    1.35565
  0   284     -0.46986    1.25573
  0   285     -0.42227    1.02359

  1   282     -0.47616    1.28495
  1   283     -0.45607    1.19023
  1   284     -0.42472    1.03581
  1   285     -0.40721    0.94832


Fermi level: -0.41755

No gap

Forces in eV/Ang:
  0 Pd    0.06810    0.01796    0.04656
  1 Pd    0.03083   -0.00690    0.06682
  2 Au   -0.01280    0.00315   -0.13036
  3 Au    0.01414   -0.00892   -0.07679
  4 Pd   -0.07421   -0.04745   -0.10796
  5 Pd   -0.00435    0.06315   -0.07578
  6 Pd    0.02952   -0.08002    0.03036
  7 Au   -0.05086   -0.00249    0.09949
  8 Pd    0.01256    0.00021   -0.11178
  9 Au    0.03578   -0.03002   -0.04615
 10 Pd   -0.01160    0.05668   -0.04849
 11 Pd   -0.05625   -0.01964   -0.00612
 12 Pd    0.01843   -0.06246    0.07507
 13 Au    0.01925   -0.04473    0.06269
 14 Pd    0.00680   -0.07907   -0.03382
 15 Pd    0.06845    0.07127    0.01977
 16 Pd   -0.00604   -0.05634   -0.10734
 17 Pd   -0.01549    0.06896   -0.11129
 18 Pd    0.04201    0.00991    0.10715
 19 Pd    0.02458   -0.01638    0.09437
 20 Pd    0.02590   -0.05145    0.09411
 21 Pd   -0.00844    0.00143    0.06954
 22 Pd   -0.02432   -0.01281    0.00182
 23 Pd   -0.03170    0.02385   -0.02414
 24 Pd    0.01104   -0.02361    0.02170
 25 Pd    0.03837    0.01970    0.05526
 26 Pd   -0.09797    0.04127   -0.07246
 27 Pd   -0.04583    0.01421   -0.00080
 28 Pd    0.04594    0.01736    0.00198
 29 Au   -0.01734    0.02534   -0.04388
 30 Pd   -0.02673    0.06075    0.00863
 31 Pd    0.03792   -0.00957   -0.00437
 32 Pd   -0.00454    0.00574    0.03396
 33 Au    0.01045   -0.04754    0.00071
 34 Pd    0.09066    0.09725    0.00143
 35 Pd    0.04632   -0.01560    0.09777
 36 Au   -0.08217    0.07123    0.05831
 37 Pd   -0.10481   -0.05525   -0.05311

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.329175   -0.004992   10.153518    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101853    2.217367   10.125902    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618440    4.024995   10.745454    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.813567    1.813934   10.763905    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274332    3.667307   11.612120    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465551    1.464986   11.638829    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955986    3.331320   12.541119    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.133343    1.120249   12.532839    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698516    2.920896   13.354091    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897367    0.737415   13.357822    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383078    2.577430   14.192844    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616815    0.387867   14.144348    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082545    2.221923   15.020166    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.268655   -0.015897   15.027674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771691    1.855896   15.829305    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565774    4.016065   15.826626    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506354    1.485600   16.621174    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315842    3.646713   16.604033    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206270    1.113017   17.545006    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998074    3.298113   17.511773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869980    0.748506   18.278826    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669511    2.902778   18.264043    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.614093    0.396907   19.053326    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364310    2.547271   18.989134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.833273    4.405899   10.104497    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.658914    6.579578   10.053109    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400654    6.235340   10.837062    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.004706    5.822136   11.631420    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.738037    5.465263   12.537123    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.501546    5.104584   13.338644    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197940    4.742266   14.162444    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.638303    6.601821   15.031293    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865661    4.386262   15.002626    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.412231    6.240191   15.820791    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.147520    5.885075   16.713719    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765194    5.480671   17.458374    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.427848    5.150896   18.370201    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.127644    4.723191   18.950995    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:08:23  -109.789618  -2.04
iter:   2 01:09:07  -111.093481  -2.18  -2.18
iter:   3 01:09:51  -110.315266  -2.50  -2.07
iter:   4 01:10:35  -108.833489  -3.23  -2.15
iter:   5 01:11:17  -108.814368  -3.71  -2.87
iter:   6 01:11:59  -108.804550c -4.19  -2.93
iter:   7 01:12:40  -108.798716c -4.38  -3.08
iter:   8 01:13:22  -108.798236c -4.62  -3.21
iter:   9 01:14:04  -108.797291c -5.02  -3.29
iter:  10 01:14:46  -108.796467c -5.14  -3.32
iter:  11 01:15:27  -108.795932c -5.13  -3.52
iter:  12 01:16:08  -108.795934c -5.62  -3.73
iter:  13 01:16:49  -108.795753c -6.00  -3.81
iter:  14 01:17:31  -108.795663c -5.82  -3.89
iter:  15 01:18:11  -108.795582c -6.14  -4.04c
iter:  16 01:18:52  -108.795374c -6.55  -4.18c
iter:  17 01:19:33  -108.795601c -6.70  -4.06c
iter:  18 01:20:13  -108.795486c -7.01  -4.20c
iter:  19 01:20:53  -108.795463c -6.84  -4.33c
iter:  20 01:21:33  -108.795466c -7.26  -4.46c
iter:  21 01:22:14  -108.795461c -7.41c -4.56c

Converged after 21 iterations.

Dipole moment: (-1.055635, 1.178724, -0.131437) |e|*Ang

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

Kinetic:       -190.595352
Potential:      +29.879359
External:        +0.000000
XC:             +55.651854
Entropy (-ST):   -2.030432
Local:           -2.716106
--------------------------
Free energy:   -109.810677
Extrapolated:  -108.795461

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54946    1.54114
  0   283     -0.49769    1.33363
  0   284     -0.47929    1.24951
  0   285     -0.43081    1.01248

  1   282     -0.48769    1.28849
  1   283     -0.46667    1.18947
  1   284     -0.43020    1.00947
  1   285     -0.41847    0.95082


Fermi level: -0.42831

No gap

Forces in eV/Ang:
  0 Pd    0.03612    0.03366   -0.00670
  1 Pd   -0.01324   -0.04601    0.03889
  2 Au   -0.04187    0.00910   -0.04268
  3 Au    0.01421    0.01567   -0.01361
  4 Pd   -0.03295   -0.01193   -0.00267
  5 Pd    0.02068    0.01174   -0.00729
  6 Pd   -0.01124   -0.03408    0.04942
  7 Au   -0.01104   -0.01483    0.07000
  8 Pd    0.00917    0.02471   -0.04729
  9 Au    0.00931    0.01057   -0.02471
 10 Pd   -0.02735    0.01825   -0.06574
 11 Pd   -0.02943   -0.01069   -0.03557
 12 Pd    0.01414   -0.04302    0.04194
 13 Au    0.02955    0.00627   -0.00507
 14 Pd    0.05729   -0.02615   -0.02399
 15 Pd    0.00944   -0.00497   -0.02529
 16 Pd   -0.03741   -0.00989   -0.05494
 17 Pd   -0.02196    0.00894   -0.05140
 18 Pd    0.01871    0.02888    0.00495
 19 Pd   -0.00674   -0.01727    0.00255
 20 Pd    0.05798   -0.03288    0.05009
 21 Pd    0.03151    0.00210    0.00922
 22 Pd   -0.03012   -0.03528    0.00093
 23 Pd   -0.04295    0.05042   -0.00511
 24 Pd    0.03717   -0.00834    0.01062
 25 Pd    0.00258    0.04173    0.05571
 26 Pd   -0.05305    0.01087   -0.03126
 27 Pd    0.00333    0.01161    0.08096
 28 Pd    0.01757    0.01387    0.00199
 29 Au   -0.01400    0.00812   -0.06200
 30 Pd   -0.00569    0.01268   -0.05186
 31 Pd    0.04485   -0.02152   -0.00067
 32 Pd    0.03615   -0.04125    0.03268
 33 Au   -0.01004   -0.00632    0.00413
 34 Pd    0.00392    0.04033   -0.02492
 35 Pd    0.01586   -0.00354    0.06192
 36 Au   -0.00923    0.01483    0.00909
 37 Pd   -0.07056   -0.00896    0.04609

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338429   -0.001105   10.158738    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.103209    2.213107   10.135803    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615097    4.025781   10.727731    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.817190    1.814610   10.752560    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267427    3.665445   11.602521    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465734    1.468382   11.631438    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954627    3.326419   12.549040    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.128815    1.119458   12.547270    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700362    2.923267   13.344431    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898267    0.738240   13.353525    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380300    2.581006   14.185204    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614453    0.387202   14.138084    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084899    2.215832   15.028706    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272179   -0.016376   15.030413    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777359    1.852148   15.827974    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567625    4.017073   15.826739    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503239    1.484491   16.611786    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314615    3.649080   16.593790    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211627    1.117810   17.555500    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999892    3.295731   17.519359    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876259    0.744103   18.288506    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671769    2.901222   18.266873    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.611488    0.394125   19.051505    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356906    2.552833   18.981420    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.835718    4.404746   10.108762    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660257    6.584220   10.060870    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.392746    6.238126   10.828107    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.998964    5.821476   11.636625    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.739935    5.466061   12.538023    ( 0.0000,  0.0000,  0.0000)
  29 Au     4.500295    5.104972   13.328473    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.197797    4.744203   14.156189    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.643223    6.599291   15.034252    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869735    4.380696   15.009111    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.413125    6.238280   15.823206    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.154864    5.893784   16.717161    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.768410    5.478692   17.469564    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.420819    5.156079   18.379307    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.112897    4.718066   18.946245    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:23:13  -109.034399  -2.66
iter:   2 01:23:53  -111.050569  -2.66  -2.52
iter:   3 01:24:33  -108.899789  -3.01  -2.07
iter:   4 01:25:13  -108.818091  -3.80  -2.73
iter:   5 01:25:53  -108.815393c -4.35  -3.18
iter:   6 01:26:34  -108.812923c -4.77  -3.19
iter:   7 01:27:14  -108.810154c -4.82  -3.34
iter:   8 01:27:54  -108.809833c -5.31  -3.53
iter:   9 01:28:35  -108.809587c -5.50  -3.64
iter:  10 01:29:15  -108.809161c -5.68  -3.85
iter:  11 01:29:56  -108.809625c -6.13  -3.90
iter:  12 01:30:36  -108.809374c -6.44  -3.98
iter:  13 01:31:17  -108.809330c -6.35  -4.14c
iter:  14 01:31:58  -108.809262c -6.57  -4.37c
iter:  15 01:32:39  -108.809248c -7.02  -4.58c
iter:  16 01:33:21  -108.809228c -7.36  -4.61c
iter:  17 01:34:02  -108.809283c -7.53c -4.70c

Converged after 17 iterations.

Dipole moment: (-0.974908, 1.086349, -0.122432) |e|*Ang

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

Kinetic:       -191.570993
Potential:      +30.680394
External:        +0.000000
XC:             +55.799970
Entropy (-ST):   -2.025178
Local:           -2.706065
--------------------------
Free energy:   -109.821872
Extrapolated:  -108.809283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.55424    1.53747
  0   283     -0.50154    1.32490
  0   284     -0.48441    1.24627
  0   285     -0.43570    1.00788

  1   282     -0.49414    1.29142
  1   283     -0.47195    1.18693
  1   284     -0.43516    1.00520
  1   285     -0.42462    0.95256


Fermi level: -0.43412

No gap

Forces in eV/Ang:
  0 Pd    0.01126    0.01818    0.00505
  1 Pd   -0.01997   -0.02711    0.02818
  2 Au   -0.01693    0.00541   -0.01687
  3 Au    0.00478    0.01251    0.00142
  4 Pd   -0.00363   -0.00757   -0.00141
  5 Pd    0.02251   -0.01410   -0.00708
  6 Pd   -0.00801   -0.00191    0.01876
  7 Au   -0.00443   -0.00646    0.00247
  8 Pd   -0.00408    0.01266   -0.02952
  9 Au    0.01357    0.02854    0.01060
 10 Pd   -0.02207    0.00651   -0.03203
 11 Pd   -0.01150   -0.00256   -0.02587
 12 Pd    0.01490   -0.00879    0.02999
 13 Au    0.01106   -0.00697    0.02016
 14 Pd    0.03365   -0.01857   -0.01385
 15 Pd    0.00508   -0.00520   -0.02606
 16 Pd   -0.00807   -0.00299   -0.02414
 17 Pd   -0.00991   -0.00315   -0.02075
 18 Pd    0.00622    0.01501   -0.00740
 19 Pd   -0.01078   -0.00207   -0.00476
 20 Pd    0.02884    0.00228    0.02040
 21 Pd    0.01297    0.00257   -0.00116
 22 Pd   -0.00310   -0.01443    0.01776
 23 Pd   -0.03404    0.02057    0.00489
 24 Pd   -0.00457    0.00956    0.00788
 25 Pd   -0.01361    0.03141    0.02119
 26 Pd    0.00075   -0.00200   -0.03028
 27 Pd    0.02231    0.00685    0.03377
 28 Pd   -0.00629   -0.00840    0.01470
 29 Au   -0.00470    0.01378   -0.02863
 30 Pd    0.00360   -0.00208   -0.01575
 31 Pd    0.02951   -0.01785    0.01339
 32 Pd    0.01320   -0.01209    0.02156
 33 Au   -0.00689   -0.01683   -0.03135
 34 Pd   -0.01308   -0.00269   -0.00981
 35 Pd   -0.01336    0.00550    0.02994
 36 Au    0.00437   -0.00735    0.00419
 37 Pd   -0.02386    0.00385    0.04152

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.965    12.965   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     58.971    58.971   1.1% |
Hamiltonian:                                 9.705     0.061   0.0% |
 Atomic:                                     1.910     0.998   0.0% |
  XC Correction:                             0.912     0.912   0.0% |
 Calculate atomic Hamiltonians:              4.145     4.145   0.1% |
 Communicate:                                0.028     0.028   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.524     3.524   0.1% |
LCAO initialization:                        53.198     0.493   0.0% |
 LCAO eigensolver:                           5.024     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.025     0.025   0.0% |
  Distribute overlap matrix:                 0.264     0.264   0.0% |
  Orbital Layouts:                           0.272     0.272   0.0% |
  Potential matrix:                          4.408     4.408   0.1% |
  Sum over cells:                            0.029     0.029   0.0% |
 LCAO to grid:                              46.431    46.431   0.9% |
 Set positions (LCAO WFS):                   1.249     0.272   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.629     0.629   0.0% |
  ST tci:                                    0.270     0.270   0.0% |
  mktci:                                     0.076     0.076   0.0% |
PWDescriptor:                                0.492     0.492   0.0% |
Redistribute:                                0.024     0.024   0.0% |
SCF-cycle:                                5011.829   298.170   5.8% |-|
 Davidson:                                4111.880   850.839  16.4% |------|
  Apply H:                                 403.862   396.210   7.7% |--|
   HMM T:                                    7.652     7.652   0.1% |
  Subspace diag:                           705.075     0.034   0.0% |
   calc_h_matrix:                          508.234   115.192   2.2% ||
    Apply H:                               393.043   384.728   7.4% |--|
     HMM T:                                  8.315     8.315   0.2% |
   diagonalize:                             13.420    13.420   0.3% |
   rotate_psi:                             183.387   183.387   3.5% ||
  calc. matrices:                         1515.255   708.462  13.7% |----|
   Apply H:                                806.793   791.344  15.3% |-----|
    HMM T:                                  15.448    15.448   0.3% |
  diagonalize:                             293.416   293.416   5.7% |-|
  rotate_psi:                              343.433   343.433   6.6% |--|
 Density:                                  356.318     0.006   0.0% |
  Atomic density matrices:                   1.249     1.249   0.0% |
  Mix:                                     128.562   128.562   2.5% ||
  Multipole moments:                         0.106     0.106   0.0% |
  Pseudo density:                          226.394   226.387   4.4% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              230.707     1.546   0.0% |
  Atomic:                                   43.811    21.934   0.4% |
   XC Correction:                           21.878    21.878   0.4% |
  Calculate atomic Hamiltonians:            99.120    99.120   1.9% ||
  Communicate:                               2.093     2.093   0.0% |
  Poisson:                                   0.756     0.756   0.0% |
  XC 3D grid:                               83.381    83.381   1.6% ||
 Orthonormalize:                            14.753     0.002   0.0% |
  calc_s_matrix:                             2.260     2.260   0.0% |
  inverse-cholesky:                          0.210     0.210   0.0% |
  projections:                               8.372     8.372   0.2% |
  rotate_psi_s:                              3.909     3.909   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      28.876    28.876   0.6% |
-------------------------------------------------------------------
Total:                                              5176.061 100.0%

Memory usage: 926.79 MiB
Date: Sun Mar 26 01:34:13 2023
