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

User:   lacmarco@node033.cluster
Date:   Mon Mar 27 01:26:54 2023
Arch:   x86_64
Pid:    71366
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: 173.75 MiB
  Calculator: 456.46 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:28:49  -141.298894
iter:   2 01:29:32  -131.551386  -1.32  -1.20
iter:   3 01:30:17  -126.257031  -1.49  -1.27
iter:   4 01:31:01  -137.732217  -0.66  -1.32
iter:   5 01:31:41  -115.987422  -1.16  -1.43
iter:   6 01:32:23  -111.403579  -2.08  -1.77
iter:   7 01:33:07  -111.855803  -1.95  -1.83
iter:   8 01:33:51  -109.695992  -2.53  -1.83
iter:   9 01:34:47  -109.241697  -2.61  -1.96
iter:  10 01:35:32  -109.197618  -2.44  -2.03
iter:  11 01:36:17  -109.454198c -3.03  -2.18
iter:  12 01:37:01  -109.250452c -2.91  -2.24
iter:  13 01:37:44  -109.030740  -3.33  -2.32
iter:  14 01:38:29  -109.092676c -3.53  -2.48
iter:  15 01:39:13  -108.966524c -3.65  -2.43
iter:  16 01:39:58  -108.918915c -3.83  -2.60
iter:  17 01:40:43  -108.900341c -3.66  -2.74
iter:  18 01:41:27  -108.906046c -4.47  -3.03
iter:  19 01:42:12  -108.891463c -4.35  -2.99
iter:  20 01:42:57  -108.889402c -4.89  -3.37
iter:  21 01:43:38  -108.887488c -5.07  -3.38
iter:  22 01:44:09  -108.887183c -5.52  -3.44
iter:  23 01:44:40  -108.886936c -5.69  -3.46
iter:  24 01:45:11  -108.886731c -5.29  -3.60
iter:  25 01:45:42  -108.886775c -6.10  -3.78
iter:  26 01:46:13  -108.886622c -6.34  -3.91
iter:  27 01:46:44  -108.886724c -6.09  -3.99
iter:  28 01:47:15  -108.886808c -6.60  -4.05c
iter:  29 01:47:46  -108.886892c -6.81  -4.10c
iter:  30 01:48:17  -108.886950c -6.71  -4.10c
iter:  31 01:48:48  -108.886792c -6.58  -4.14c
iter:  32 01:49:19  -108.886894c -6.83  -4.18c
iter:  33 01:49:50  -108.886815c -7.22  -4.24c
iter:  34 01:50:26  -108.886778c -7.39  -4.35c
iter:  35 01:51:24  -108.886755c -7.31  -4.45c
iter:  36 01:52:17  -108.886769c -7.84c -4.52c

Converged after 36 iterations.

Dipole moment: (-0.534434, 0.508925, -0.016009) |e|*Ang

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

Kinetic:       -179.036451
Potential:      +19.465029
External:        +0.000000
XC:             +54.442261
Entropy (-ST):   -2.086780
Local:           -2.714218
--------------------------
Free energy:   -109.930159
Extrapolated:  -108.886769

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.51279    1.44760
  0   283     -0.49263    1.36347
  0   284     -0.44638    1.14852
  0   285     -0.44183    1.12619

  1   282     -0.48368    1.32403
  1   283     -0.46074    1.21788
  1   284     -0.42575    1.04643
  1   285     -0.41569    0.99619


Fermi level: -0.41645

No gap

Forces in eV/Ang:
  0 Pd    0.19210    0.09241    0.52780
  1 Au    0.03517   -0.00783   -0.03853
  2 Pd   -0.00222   -0.12060    0.02105
  3 Pd    0.11759    0.11941    0.07139
  4 Pd   -0.13303   -0.11975   -0.25861
  5 Pd   -0.00934    0.10572   -0.19859
  6 Pd   -0.01774   -0.11871    0.00751
  7 Pd   -0.16911    0.13928   -0.12611
  8 Pd    0.06545   -0.22574   -0.08089
  9 Pd    0.02187    0.23453    0.17096
 10 Pd   -0.03859   -0.02631   -0.05829
 11 Pd   -0.12709    0.22251    0.11111
 12 Pd    0.13774    0.00341   -0.04892
 13 Au   -0.02252    0.31471    0.14055
 14 Pd   -0.08887   -0.04721   -0.21639
 15 Au    0.15173   -0.16756   -0.14046
 16 Pd    0.05173   -0.09396    0.18888
 17 Pd    0.22224   -0.07125    0.26882
 18 Pd   -0.08829    0.25703    0.29539
 19 Pd   -0.12088    0.01820    0.23814
 20 Au    0.00835    0.23176    0.40954
 21 Pd    0.07894   -0.18507    0.08129
 22 Pd    0.14729   -0.01206   -0.24654
 23 Pd   -0.10170    0.00351   -0.43355
 24 Pd   -0.03455    0.01204    0.10936
 25 Pd   -0.03220   -0.09273   -0.05187
 26 Au    0.07901   -0.05479   -0.44917
 27 Pd   -0.18163   -0.06707   -0.56062
 28 Au    0.13116   -0.12008   -0.17862
 29 Pd    0.01456   -0.04006    0.04397
 30 Au   -0.13492   -0.20623    0.00150
 31 Pd    0.10000    0.23008   -0.20326
 32 Pd   -0.08027   -0.29943    0.00403
 33 Pd    0.18293    0.11955   -0.03430
 34 Pd    0.00299    0.10501    0.51002
 35 Au   -0.33476    0.04161    0.57582
 36 Pd    0.26879   -0.08390    0.14546
 37 Pd   -0.29228   -0.09331   -0.61761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298858    0.009241   10.121794    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.077998    2.197429   10.065161    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587178    4.017995   10.890344    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804327    1.843784   10.895378    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266346    3.651712   11.681604    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483882    1.476047   11.687605    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970123    3.285447   12.527440    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160155    1.113034   12.514079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696528    2.908375   13.337826    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897338    0.756191   13.363011    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378374    2.561950   14.159311    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574691    0.388620   14.176251    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088256    2.198553   14.979473    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.277397    0.031471   14.998420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783680    1.827122   15.781952    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.602573    4.013299   15.789545    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489989    1.456078   16.641704    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301872    3.656561   16.649698    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168236    1.124809   17.471580    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.959810    3.299138   17.465855    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895986    0.755914   18.302221    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697878    2.912443   18.269396    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602129    0.365162   19.055838    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372063    2.564932   19.037136    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.865859    4.397628   10.079950    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660927    6.585363   10.063827    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.390134    6.222788   10.843322    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.056318    5.855192   11.651403    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.779846    5.483522   12.508828    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486273    5.125156   13.350312    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.163573    4.742170   14.165290    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674146    6.617644   14.964039    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.861287    4.366481   14.984769    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.400526    6.240223   15.800161    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074781    5.872400   16.673818    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.733254    5.499691   17.499623    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.511695    5.120771   18.275813    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.147838    4.753461   19.018731    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:53:10  -113.635795  -1.47
iter:   2 01:53:41  -120.361739  -1.55  -1.89
iter:   3 01:54:13  -114.124637  -1.80  -1.74
iter:   4 01:54:46  -109.766643  -2.56  -1.91
iter:   5 01:55:25  -109.374449  -2.76  -2.37
iter:   6 01:56:08  -109.232976  -3.50  -2.44
iter:   7 01:56:53  -109.160029c -3.41  -2.59
iter:   8 01:57:35  -109.168984c -3.54  -2.82
iter:   9 01:58:08  -109.141019c -4.25  -2.82
iter:  10 01:58:42  -109.140606c -4.64  -3.04
iter:  11 01:59:22  -109.139300c -4.89  -3.09
iter:  12 01:59:56  -109.138223c -4.63  -3.16
iter:  13 02:00:29  -109.138483c -4.88  -3.33
iter:  14 02:01:02  -109.138292c -5.35  -3.47
iter:  15 02:01:45  -109.138225c -5.14  -3.56
iter:  16 02:02:23  -109.137485c -5.72  -3.61
iter:  17 02:02:55  -109.137342c -5.77  -3.72
iter:  18 02:03:26  -109.136996c -5.99  -3.77
iter:  19 02:03:59  -109.136975c -6.12  -3.89
iter:  20 02:04:30  -109.136835c -6.36  -3.95
iter:  21 02:05:02  -109.136824c -6.57  -4.08c
iter:  22 02:05:35  -109.137039c -6.70  -4.15c
iter:  23 02:06:07  -109.136876c -6.71  -4.04c
iter:  24 02:06:39  -109.136937c -7.01  -4.27c
iter:  25 02:07:10  -109.136945c -6.96  -4.40c
iter:  26 02:07:44  -109.136951c -7.22  -4.56c
iter:  27 02:08:16  -109.136909c -7.45c -4.56c

Converged after 27 iterations.

Dipole moment: (-0.889380, -0.243799, 0.068844) |e|*Ang

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

Kinetic:       -186.616010
Potential:      +26.021225
External:        +0.000000
XC:             +55.213961
Entropy (-ST):   -2.083454
Local:           -2.714359
--------------------------
Free energy:   -110.178636
Extrapolated:  -109.136909

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52278    1.43746
  0   283     -0.51087    1.38808
  0   284     -0.45958    1.15191
  0   285     -0.45337    1.12145

  1   282     -0.49385    1.31352
  1   283     -0.46861    1.19565
  1   284     -0.44026    1.05643
  1   285     -0.41953    0.95284


Fermi level: -0.42896

No gap

Forces in eV/Ang:
  0 Pd    0.13392    0.06662    0.23386
  1 Au    0.09867    0.01246   -0.06212
  2 Pd    0.04320   -0.03613   -0.04760
  3 Pd    0.02298    0.01310    0.00935
  4 Pd   -0.07653   -0.00360   -0.19057
  5 Pd   -0.05086    0.01559   -0.13034
  6 Pd   -0.06351    0.02923   -0.02432
  7 Pd   -0.04996    0.00356    0.08021
  8 Pd    0.04870   -0.01793   -0.06137
  9 Pd   -0.00031   -0.03850   -0.10592
 10 Pd    0.01461   -0.01484   -0.02567
 11 Pd    0.03722   -0.06081   -0.06108
 12 Pd   -0.02475    0.00729    0.02680
 13 Au   -0.02182   -0.15306    0.00213
 14 Pd   -0.01646    0.01260    0.10223
 15 Au   -0.04133    0.10611    0.12178
 16 Pd    0.00584   -0.01198   -0.02163
 17 Pd    0.06309   -0.03861   -0.15463
 18 Pd    0.10208    0.01321    0.21588
 19 Pd    0.06390   -0.04088    0.15320
 20 Au   -0.06965   -0.03098    0.19829
 21 Pd   -0.00447   -0.00510   -0.03477
 22 Pd    0.03744    0.01951   -0.04070
 23 Pd   -0.09340   -0.02355   -0.12247
 24 Pd   -0.01935   -0.05317    0.01266
 25 Pd    0.07617   -0.00884    0.00189
 26 Au   -0.04277   -0.00935   -0.21071
 27 Pd   -0.14857   -0.08103   -0.06980
 28 Au   -0.08700    0.05166    0.07003
 29 Pd    0.05179    0.05016   -0.09149
 30 Au    0.06746    0.08812   -0.04950
 31 Pd   -0.03922   -0.04124    0.16351
 32 Pd    0.00989    0.08699    0.06245
 33 Pd   -0.00741    0.00929    0.02645
 34 Pd    0.14680    0.07396    0.07838
 35 Au    0.04335    0.03266    0.20879
 36 Pd   -0.05962    0.03510   -0.03160
 37 Pd   -0.15196   -0.05406   -0.18714

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.318732    0.019060   10.160694    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090320    2.198717   10.057045    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592189    4.011133   10.885228    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809582    1.847922   10.898030    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254482    3.648679   11.653644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477722    1.480179   11.668009    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962299    3.286282   12.524756    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150615    1.116489   12.520721    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703659    2.901352   13.328874    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897779    0.756798   13.354335    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379244    2.559638   14.155034    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576278    0.386351   14.171521    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088361    2.199482   14.981545    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.274350    0.020410   15.001735    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779814    1.827567   15.789205    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.601041    4.022071   15.800743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491801    1.452626   16.643291    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314109    3.650485   16.637452    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178265    1.131962   17.503305    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964656    3.294747   17.488991    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.888012    0.757340   18.334376    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699075    2.907809   18.267097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609725    0.367184   19.045695    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358907    2.562250   19.013337    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862840    4.391664   10.083818    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669144    6.582305   10.062916    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.386849    6.220498   10.808848    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.034957    5.844239   11.631000    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.772518    5.486953   12.513134    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492655    5.130156   13.340556    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.168531    4.747992   14.159526    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.671734    6.617832   14.978755    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.860695    4.370138   14.992170    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.403648    6.243918   15.802510    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.092038    5.883352   16.694121    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.731029    5.504423   17.536635    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.510575    5.123052   18.275285    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.123667    4.745095   18.983343    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:09:04  -110.658190  -1.99
iter:   2 02:09:37  -112.682206  -2.05  -2.11
iter:   3 02:10:09  -111.096068  -2.36  -2.02
iter:   4 02:10:41  -109.325641  -3.10  -2.10
iter:   5 02:11:13  -109.242521  -3.62  -2.73
iter:   6 02:11:44  -109.226698c -3.95  -2.89
iter:   7 02:12:16  -109.223300c -4.36  -3.05
iter:   8 02:12:49  -109.220886c -4.61  -3.16
iter:   9 02:13:21  -109.220090c -4.90  -3.23
iter:  10 02:13:53  -109.221199c -5.13  -3.34
iter:  11 02:14:25  -109.220894c -5.25  -3.34
iter:  12 02:14:57  -109.219146c -5.20  -3.45
iter:  13 02:15:30  -109.219223c -5.73  -3.69
iter:  14 02:16:02  -109.219143c -5.91  -3.77
iter:  15 02:16:36  -109.219018c -5.81  -3.90
iter:  16 02:17:10  -109.219063c -6.14  -4.00
iter:  17 02:17:53  -109.218807c -6.60  -3.95
iter:  18 02:18:38  -109.218790c -6.83  -4.06c
iter:  19 02:19:22  -109.218736c -6.79  -4.12c
iter:  20 02:20:07  -109.218712c -6.70  -4.19c
iter:  21 02:20:52  -109.218746c -6.96  -4.30c
iter:  22 02:21:35  -109.218757c -7.03  -4.45c
iter:  23 02:22:19  -109.218830c -7.18  -4.51c
iter:  24 02:23:10  -109.218771c -7.72c -4.58c

Converged after 24 iterations.

Dipole moment: (-0.999540, -0.062333, 0.047912) |e|*Ang

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

Kinetic:       -189.026808
Potential:      +27.942931
External:        +0.000000
XC:             +55.596726
Entropy (-ST):   -2.071859
Local:           -2.695691
--------------------------
Free energy:   -110.254701
Extrapolated:  -109.218771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.53048    1.43056
  0   283     -0.52434    1.40524
  0   284     -0.46863    1.15018
  0   285     -0.46299    1.12249

  1   282     -0.50380    1.31600
  1   283     -0.47386    1.17565
  1   284     -0.44912    1.05373
  1   285     -0.42661    0.94128


Fermi level: -0.43836

No gap

Forces in eV/Ang:
  0 Pd    0.09750    0.03644    0.06674
  1 Au    0.07586   -0.00713   -0.02329
  2 Pd   -0.01900    0.03852   -0.04360
  3 Pd   -0.01639   -0.00355   -0.02849
  4 Pd   -0.01659   -0.01199   -0.10584
  5 Pd   -0.02829   -0.03269   -0.05767
  6 Pd   -0.04023    0.01676    0.00864
  7 Pd    0.00704    0.02022    0.10520
  8 Pd    0.00911    0.06558    0.04502
  9 Pd   -0.00462   -0.05076   -0.02586
 10 Pd   -0.00434    0.02667   -0.01020
 11 Pd    0.00679   -0.03898   -0.08839
 12 Pd   -0.01582   -0.03091    0.03758
 13 Au    0.01707   -0.03462    0.04208
 14 Pd   -0.00757   -0.00601    0.06142
 15 Au   -0.02477    0.05280    0.00618
 16 Pd    0.02192    0.00444   -0.13778
 17 Pd    0.00375   -0.01771   -0.22340
 18 Pd    0.06969   -0.03169    0.08567
 19 Pd    0.07754   -0.01032    0.06298
 20 Au    0.00027   -0.04347    0.12275
 21 Pd   -0.05046    0.00439   -0.02462
 22 Pd   -0.02570    0.01045    0.00545
 23 Pd   -0.05530    0.00456   -0.03027
 24 Pd    0.02171   -0.01894    0.00956
 25 Pd    0.04533   -0.00214    0.02482
 26 Au   -0.03002   -0.00151   -0.12658
 27 Pd   -0.10462   -0.05719    0.02240
 28 Au   -0.03568    0.01730    0.03966
 29 Pd    0.00576    0.03071   -0.04743
 30 Au    0.00928    0.02554   -0.04178
 31 Pd   -0.02096   -0.01380    0.13252
 32 Pd    0.03798    0.03259    0.09590
 33 Pd   -0.01698   -0.00843    0.01173
 34 Pd    0.12215    0.03152   -0.03603
 35 Au    0.05321    0.00062    0.13547
 36 Pd   -0.09138    0.04294   -0.04943
 37 Pd   -0.07644   -0.03929   -0.02537

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.348481    0.031587   10.199441    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.109916    2.197818   10.048663    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590822    4.012855   10.875599    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811125    1.851352   10.895387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.243890    3.642899   11.617684    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469828    1.478069   11.645452    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951381    3.287352   12.525334    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144573    1.124315   12.540085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709587    2.905851   13.331665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897555    0.752445   13.349334    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378075    2.562972   14.150251    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575697    0.382682   14.155710    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088229    2.194351   14.988259    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.275713    0.015619   15.013480    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775084    1.825748   15.799151    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.598874    4.032051   15.803844    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497536    1.450142   16.622727    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324275    3.643334   16.597134    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193373    1.134253   17.537923    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978365    3.291385   17.514771    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.884863    0.754597   18.378102    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691993    2.903044   18.263260    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.611151    0.369691   19.037600    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.341381    2.562012   18.989385    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864821    4.385960   10.089308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680178    6.578823   10.066010    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.381575    6.218192   10.762678    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.003498    5.827976   11.615529    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.765534    5.489187   12.518639    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.496670    5.137037   13.328725    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.169670    4.751045   14.149571    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668875    6.619899   15.004959    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865748    4.371738   15.012708    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.405457    6.246281   15.804953    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.121456    5.895713   16.706100    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.733191    5.507340   17.587949    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.498817    5.130143   18.268959    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.093963    4.732647   18.951809    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:24:15  -110.212726  -1.86
iter:   2 02:24:58  -110.705797  -2.25  -2.20
iter:   3 02:25:43  -110.737391  -2.59  -2.20
iter:   4 02:26:29  -109.349301  -3.13  -2.13
iter:   5 02:27:12  -109.297112  -3.73  -2.70
iter:   6 02:27:59  -109.285122c -4.02  -2.90
iter:   7 02:28:46  -109.279143c -4.05  -3.00
iter:   8 02:29:31  -109.278971c -4.57  -3.15
iter:   9 02:30:14  -109.277464c -4.87  -3.21
iter:  10 02:30:58  -109.277337c -4.70  -3.32
iter:  11 02:31:43  -109.278960c -5.17  -3.51
iter:  12 02:32:27  -109.276379c -5.44  -3.36
iter:  13 02:33:14  -109.276111c -5.74  -3.67
iter:  14 02:34:15  -109.275813c -5.75  -3.79
iter:  15 02:34:59  -109.275819c -5.79  -3.95
iter:  16 02:35:43  -109.275703c -6.26  -4.03c
iter:  17 02:36:28  -109.275992c -6.47  -4.13c
iter:  18 02:37:13  -109.275670c -6.71  -3.97
iter:  19 02:37:56  -109.275665c -6.67  -4.21c
iter:  20 02:38:39  -109.275690c -6.99  -4.41c
iter:  21 02:39:24  -109.275716c -7.17  -4.51c
iter:  22 02:40:08  -109.275758c -7.24  -4.59c
iter:  23 02:40:50  -109.275728c -7.33  -4.69c
iter:  24 02:41:35  -109.275763c -7.70c -4.50c

Converged after 24 iterations.

Dipole moment: (-1.168332, -0.424231, 0.089211) |e|*Ang

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

Kinetic:       -191.880622
Potential:      +30.249516
External:        +0.000000
XC:             +56.069091
Entropy (-ST):   -2.054163
Local:           -2.686666
--------------------------
Free energy:   -110.302844
Extrapolated:  -109.275763

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54338    1.42681
  0   283     -0.54170    1.41992
  0   284     -0.48074    1.14180
  0   285     -0.47594    1.11821

  1   282     -0.51718    1.31401
  1   283     -0.48448    1.16010
  1   284     -0.45915    1.03480
  1   285     -0.43826    0.93048


Fermi level: -0.45219

No gap

Forces in eV/Ang:
  0 Pd    0.03628   -0.01227   -0.05370
  1 Au    0.02620   -0.02147    0.01625
  2 Pd   -0.04402    0.03732   -0.00687
  3 Pd   -0.01254    0.00080    0.00012
  4 Pd    0.00198   -0.03304   -0.01704
  5 Pd   -0.00538   -0.02108    0.02614
  6 Pd    0.02510    0.00614    0.04450
  7 Pd    0.02674   -0.00338    0.06570
  8 Pd   -0.04864    0.05177    0.03098
  9 Pd    0.01169   -0.01855    0.03204
 10 Pd   -0.02453    0.01721   -0.07368
 11 Pd   -0.00600   -0.01303   -0.07932
 12 Pd    0.03735   -0.01212    0.02738
 13 Au    0.02982   -0.01725   -0.01303
 14 Pd    0.01907   -0.04043    0.02078
 15 Au   -0.01625    0.00762   -0.01216
 16 Pd   -0.02030    0.02009   -0.07524
 17 Pd   -0.01730    0.01875   -0.03325
 18 Pd    0.01738    0.00110    0.00104
 19 Pd   -0.01114    0.01096   -0.00619
 20 Au    0.02589   -0.00541    0.03703
 21 Pd   -0.01510   -0.00356   -0.01793
 22 Pd   -0.01051   -0.00657   -0.00197
 23 Pd   -0.01277    0.03409   -0.01956
 24 Pd    0.03061    0.03579    0.00721
 25 Pd   -0.01377    0.01813    0.03002
 26 Au   -0.00109   -0.00791   -0.02572
 27 Pd    0.02196    0.00547    0.07455
 28 Au   -0.04546    0.01113    0.05300
 29 Pd   -0.01637    0.01949   -0.03232
 30 Au    0.02590    0.01811   -0.04141
 31 Pd   -0.00148   -0.01292    0.07268
 32 Pd   -0.00250    0.00962    0.05199
 33 Pd    0.01241   -0.00374   -0.01836
 34 Pd   -0.00308   -0.02522   -0.05579
 35 Au    0.03428   -0.01113    0.05764
 36 Pd   -0.04135   -0.02283   -0.03574
 37 Pd   -0.01301   -0.02519    0.01803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.359313    0.033004   10.203287    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.117048    2.195218   10.048587    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585816    4.016655   10.872991    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810598    1.852589   10.895444    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241222    3.637565   11.607377    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467474    1.475873   11.643132    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952086    3.288049   12.530521    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145653    1.125646   12.551026    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705399    2.911522   13.334745    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899018    0.750196   13.352046    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374961    2.565227   14.140198    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574759    0.380892   14.143778    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093016    2.192274   14.992572    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279145    0.012542   15.014189    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776145    1.820575   15.803236    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596817    4.034814   15.803561    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496189    1.451668   16.611394    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.325279    3.643849   16.586950    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198323    1.135964   17.546561    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.979130    3.291856   17.520362    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886795    0.754222   18.392634    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689481    2.901094   18.260536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.611140    0.369417   19.034714    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335921    2.565826   18.980455    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868410    4.388923   10.091555    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680773    6.580014   10.069844    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.380574    6.216579   10.748854    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.999301    5.825169   11.619117    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.758702    5.490890   12.525777    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.495903    5.140722   13.322365    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.173103    4.753732   14.142664    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668295    6.619175   15.018285    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.865917    4.372786   15.022533    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407909    6.246783   15.803235    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126842    5.895688   16.704152    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.736642    5.506954   17.606852    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492709    5.128420   18.264062    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.085298    4.726879   18.944817    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:42:44  -109.332953  -2.81
iter:   2 02:43:28  -109.762177  -3.34  -2.86
iter:   3 02:44:14  -109.310762  -3.61  -2.36
iter:   4 02:44:59  -109.291774  -4.47  -2.97
iter:   5 02:45:43  -109.289240c -4.87  -3.27
iter:   6 02:46:28  -109.288856c -5.04  -3.41
iter:   7 02:47:19  -109.288295c -5.15  -3.52
iter:   8 02:48:07  -109.288342c -5.46  -3.68
iter:   9 02:49:04  -109.287907c -5.72  -3.80
iter:  10 02:49:59  -109.288112c -5.92  -3.88
iter:  11 02:50:43  -109.287743c -6.06  -3.88
iter:  12 02:51:29  -109.287724c -6.52  -4.13c
iter:  13 02:52:17  -109.287687c -6.52  -4.21c
iter:  14 02:53:02  -109.287619c -6.67  -4.43c
iter:  15 02:53:50  -109.287656c -7.15  -4.51c
iter:  16 02:54:38  -109.287645c -7.46c -4.56c

Converged after 16 iterations.

Dipole moment: (-0.945672, -0.406742, 0.087531) |e|*Ang

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

Kinetic:       -191.843461
Potential:      +30.157421
External:        +0.000000
XC:             +56.098133
Entropy (-ST):   -2.049929
Local:           -2.674773
--------------------------
Free energy:   -110.312609
Extrapolated:  -109.287645

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.54775    1.43234
  0   283     -0.54357    1.41519
  0   284     -0.48269    1.13661
  0   285     -0.47831    1.11507

  1   282     -0.51990    1.31268
  1   283     -0.48653    1.15542
  1   284     -0.46101    1.02908
  1   285     -0.44062    0.92726


Fermi level: -0.45520

No gap

Forces in eV/Ang:
  0 Pd   -0.01044   -0.01128   -0.03254
  1 Au    0.01928    0.00004    0.03426
  2 Pd   -0.02483    0.01615    0.01253
  3 Pd   -0.00270   -0.00067    0.00715
  4 Pd    0.01073   -0.01465   -0.00591
  5 Pd    0.00294   -0.00774    0.00945
  6 Pd    0.01969   -0.01175    0.00839
  7 Pd    0.02552   -0.00269   -0.00795
  8 Pd   -0.03462    0.02377    0.01347
  9 Pd    0.00035   -0.01247    0.02041
 10 Pd   -0.00797    0.01891   -0.03128
 11 Pd    0.00466    0.00491   -0.03864
 12 Pd    0.00804    0.00155    0.01935
 13 Au    0.00214    0.03622    0.01370
 14 Pd    0.01641   -0.01893    0.00626
 15 Au   -0.00038   -0.00736   -0.02604
 16 Pd    0.00689    0.00549   -0.04055
 17 Pd   -0.02121    0.00559   -0.02204
 18 Pd   -0.01534   -0.00304   -0.02240
 19 Pd   -0.01432    0.00495   -0.00910
 20 Au    0.01389    0.00543    0.01153
 21 Pd   -0.00880   -0.00440   -0.01130
 22 Pd    0.00523   -0.01077   -0.02090
 23 Pd   -0.00550    0.01017   -0.02308
 24 Pd    0.00854    0.01895    0.01379
 25 Pd   -0.00399    0.01586    0.03647
 26 Au    0.01099   -0.01782   -0.01039
 27 Pd    0.04130    0.01851    0.01608
 28 Au   -0.00195    0.00622    0.03154
 29 Pd   -0.01226   -0.00008   -0.01531
 30 Au   -0.01119   -0.01455   -0.01492
 31 Pd   -0.00030   -0.00945    0.04037
 32 Pd   -0.00193   -0.00409    0.03998
 33 Pd    0.01420   -0.01183   -0.02688
 34 Pd   -0.01976   -0.01258   -0.03637
 35 Au   -0.00699   -0.00095    0.02590
 36 Pd   -0.01114   -0.01758   -0.02305
 37 Pd    0.01267   -0.00748    0.01867

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.068    13.067   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     71.370    71.370   1.4% ||
Hamiltonian:                                10.349     0.065   0.0% |
 Atomic:                                     1.875     1.066   0.0% |
  XC Correction:                             0.809     0.809   0.0% |
 Calculate atomic Hamiltonians:              5.147     5.147   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.036     0.036   0.0% |
 XC 3D grid:                                 3.189     3.189   0.1% |
LCAO initialization:                        62.562     0.394   0.0% |
 LCAO eigensolver:                           4.092     0.001   0.0% |
  Calculate projections:                     0.020     0.020   0.0% |
  DenseAtomicCorrection:                     0.020     0.020   0.0% |
  Distribute overlap matrix:                 0.175     0.175   0.0% |
  Orbital Layouts:                           0.234     0.234   0.0% |
  Potential matrix:                          3.605     3.605   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              56.983    56.983   1.1% |
 Set positions (LCAO WFS):                   1.092     0.235   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.576     0.576   0.0% |
  ST tci:                                    0.219     0.219   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.496     0.496   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                5097.426   454.960   8.6% |--|
 Davidson:                                3966.228   796.954  15.1% |-----|
  Apply H:                                 425.989   417.366   7.9% |--|
   HMM T:                                    8.623     8.623   0.2% |
  Subspace diag:                           685.825     0.034   0.0% |
   calc_h_matrix:                          508.028    98.406   1.9% ||
    Apply H:                               409.623   400.440   7.6% |--|
     HMM T:                                  9.183     9.183   0.2% |
   diagonalize:                             19.161    19.161   0.4% |
   rotate_psi:                             158.601   158.601   3.0% ||
  calc. matrices:                         1476.020   632.571  12.0% |----|
   Apply H:                                843.450   825.550  15.6% |-----|
    HMM T:                                  17.900    17.900   0.3% |
  diagonalize:                             298.420   298.420   5.7% |-|
  rotate_psi:                              283.019   283.019   5.4% |-|
 Density:                                  404.536     0.007   0.0% |
  Atomic density matrices:                   2.425     2.425   0.0% |
  Mix:                                     162.044   162.044   3.1% ||
  Multipole moments:                         0.082     0.082   0.0% |
  Pseudo density:                          239.978   239.971   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              258.768     1.597   0.0% |
  Atomic:                                   51.004    30.854   0.6% |
   XC Correction:                           20.150    20.150   0.4% |
  Calculate atomic Hamiltonians:           123.563   123.563   2.3% ||
  Communicate:                               2.707     2.707   0.1% |
  Poisson:                                   0.962     0.962   0.0% |
  XC 3D grid:                               78.934    78.934   1.5% ||
 Orthonormalize:                            12.934     0.002   0.0% |
  calc_s_matrix:                             1.904     1.904   0.0% |
  inverse-cholesky:                          0.218     0.218   0.0% |
  projections:                               7.382     7.382   0.1% |
  rotate_psi_s:                              3.427     3.427   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      25.385    25.385   0.5% |
-------------------------------------------------------------------
Total:                                              5280.680 100.0%

Memory usage: 919.82 MiB
Date: Mon Mar 27 02:54:55 2023
