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

User:   lacmarco@node508.cluster
Date:   Mon Mar 27 07:36:07 2023
Arch:   x86_64
Pid:    32394
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 ...

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

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

Reference energy: -8387214.729386

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 178.38 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

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

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:38:13  -144.762374
iter:   2 07:39:02  -137.986592  -1.31  -1.20
iter:   3 07:39:51  -149.940337  -1.45  -1.26
iter:   4 07:40:39  -129.922199  -1.47  -1.21
iter:   5 07:41:28  -121.076611  -0.65  -1.33
iter:   6 07:42:17  -117.088238  -1.68  -1.68
iter:   7 07:43:07  -115.204145  -2.20  -1.79
iter:   8 07:43:58  -115.899279  -1.79  -1.82
iter:   9 07:44:46  -113.023802  -2.40  -1.87
iter:  10 07:45:36  -112.135587  -2.53  -1.98
iter:  11 07:46:29  -112.141526  -2.54  -2.06
iter:  12 07:47:18  -111.931767c -3.23  -2.19
iter:  13 07:48:08  -111.929505c -3.17  -2.24
iter:  14 07:48:58  -112.553766  -2.96  -2.35
iter:  15 07:49:49  -111.808211  -3.28  -2.21
iter:  16 07:50:40  -111.713981  -3.43  -2.49
iter:  17 07:51:30  -111.687000c -3.87  -2.82
iter:  18 07:52:23  -111.671234c -3.94  -2.85
iter:  19 07:53:14  -111.669891c -4.20  -3.08
iter:  20 07:54:04  -111.671641c -4.77  -3.19
iter:  21 07:54:54  -111.672368c -5.01  -3.15
iter:  22 07:55:45  -111.669498c -5.02  -3.20
iter:  23 07:56:35  -111.668414c -5.32  -3.45
iter:  24 07:57:25  -111.668625c -5.71  -3.59
iter:  25 07:58:16  -111.668451c -6.13  -3.74
iter:  26 07:59:09  -111.668382c -6.07  -3.83
iter:  27 08:00:01  -111.670189c -6.13  -3.88
iter:  28 08:00:51  -111.668595c -6.29  -3.64
iter:  29 08:01:40  -111.668600c -6.62  -3.99
iter:  30 08:02:32  -111.668722c -6.61  -4.05c
iter:  31 08:03:23  -111.668672c -6.85  -4.13c
iter:  32 08:04:13  -111.668613c -7.18  -4.29c
iter:  33 08:05:05  -111.668982c -7.04  -4.37c
iter:  34 08:05:55  -111.668596c -7.26  -4.11c
iter:  35 08:06:44  -111.668573c -7.52c -4.48c

Converged after 35 iterations.

Dipole moment: (0.707523, -1.345746, 0.252370) |e|*Ang

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

Kinetic:       -181.781370
Potential:      +17.713630
External:        +0.000000
XC:             +56.298909
Entropy (-ST):   -2.172953
Local:           -2.813266
--------------------------
Free energy:   -112.755050
Extrapolated:  -111.668573

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39016    1.36512
  0   291     -0.36381    1.24590
  0   292     -0.35079    1.18382
  0   293     -0.33323    1.09779

  1   290     -0.37690    1.30632
  1   291     -0.35494    1.20378
  1   292     -0.33683    1.11562
  1   293     -0.31358    0.99989


Fermi level: -0.31361

No gap

Forces in eV/Ang:
  0 Au    0.12940    0.26278   -0.05817
  1 Pd    0.04189   -0.02492    0.31021
  2 Pd    0.23025    0.08084   -0.00082
  3 Pd    0.02039   -0.06388   -0.14974
  4 Pd   -0.17638   -0.11184   -0.17404
  5 Pd   -0.01120    0.20433   -0.47739
  6 Pd   -0.32783   -0.07109   -0.11759
  7 Pd   -0.03657    0.31079    0.05204
  8 Au    0.26553    0.27062   -0.19480
  9 Au   -0.35693   -0.19233   -0.06713
 10 Pd    0.29221    0.15304    0.12516
 11 Au    0.15723   -0.14325    0.29243
 12 Pd   -0.21990   -0.03399   -0.04881
 13 Pd    0.09005    0.11831    0.02478
 14 Pd   -0.04514   -0.04182    0.46854
 15 Pd    0.17119    0.09922    0.19438
 16 Pd   -0.08118    0.09572    0.07193
 17 Pd   -0.01205    0.13254    0.01662
 18 Au    0.18309    0.17790    0.48090
 19 Pd    0.10118    0.07167    0.33848
 20 Pd    0.20642   -0.05500   -0.00472
 21 Pd    0.01642   -0.06527   -0.08134
 22 Pd    0.00229    0.00180   -0.12846
 23 Pd   -0.08299    0.08715   -0.17075
 24 Au    0.10360   -0.37574   -0.37596
 25 Pd    0.19085    0.02344   -0.03397
 26 Pd   -0.20090   -0.13052   -0.24734
 27 Au   -0.30841   -0.23228   -0.27070
 28 Pd    0.12352    0.11236    0.09270
 29 Pd    0.09413   -0.18356    0.06439
 30 Pd   -0.11431   -0.16619    0.22190
 31 Pd    0.13378    0.01996    0.04014
 32 Au   -0.14714    0.12263    0.11147
 33 Pd   -0.05865   -0.07055    0.13304
 34 Pd   -0.11759   -0.09878    0.20629
 35 Pd    0.14167   -0.09374    0.40883
 36 Pd    0.01514   -0.10103   -0.09444
 37 Pd   -0.10634    0.04809   -0.46655
 38 Pd   -0.31088   -0.13456   -0.47050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292589    0.026278   10.063197    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078670    2.195720   10.100035    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610425    4.038139   10.888157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794607    1.825456   10.873265    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262011    3.652502   11.690060    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483696    1.485908   11.659726    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939115    3.290209   12.514931    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173408    1.130185   12.531894    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716537    2.958011   13.326435    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.859459    0.713504   13.339202    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411454    2.579884   14.177656    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.603123    0.352043   14.194384    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052491    2.194813   14.979484    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288654    0.011831   14.986843    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788053    1.827662   15.850445    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604519    4.039978   15.823029    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.476698    1.475047   16.630009    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278444    3.676941   16.624478    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195374    1.116896   17.490131    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982016    3.304485   17.475889    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915793    0.727237   18.260795    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691625    2.924423   18.253132    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587629    0.366549   19.067646    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373933    2.573295   19.063417    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.879674    4.358850   10.031418    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683231    6.596980   10.065617    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.362143    6.215215   10.863505    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.043641    5.838671   11.680395    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.779082    5.506766   12.535959    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.494230    5.110805   13.352354    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.165634    4.746174   14.187330    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677524    6.596632   14.988379    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.854600    4.408687   14.995512    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.376368    6.221212   15.816894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.062723    5.852020   16.643445    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.780897    5.486156   17.482924    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486330    5.119059   18.251823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.166431    4.767601   19.033837    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.940809    6.947548   19.033442    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:07:57  -128.643532  -1.37
iter:   2 08:08:48  -208.227799  -0.66  -1.60
iter:   3 08:09:37  -121.351815  -1.38  -1.22
iter:   4 08:10:25  -113.708371  -1.93  -1.85
iter:   5 08:11:16  -112.429505  -2.56  -2.20
iter:   6 08:12:07  -112.384483  -3.09  -2.35
iter:   7 08:12:57  -112.147641c -2.82  -2.35
iter:   8 08:13:47  -111.994954  -3.67  -2.46
iter:   9 08:14:35  -111.946374c -3.68  -2.65
iter:  10 08:15:25  -111.932718c -3.82  -2.80
iter:  11 08:16:14  -111.927480c -4.36  -2.96
iter:  12 08:17:05  -111.929720c -4.64  -3.06
iter:  13 08:17:56  -111.929720c -4.93  -3.02
iter:  14 08:18:45  -111.922039c -4.44  -3.09
iter:  15 08:19:36  -111.922330c -4.91  -3.33
iter:  16 08:20:27  -111.921154c -5.48  -3.44
iter:  17 08:21:26  -111.920873c -5.28  -3.56
iter:  18 08:22:21  -111.920401c -5.46  -3.72
iter:  19 08:23:11  -111.920373c -6.00  -3.92
iter:  20 08:24:03  -111.921291c -6.10  -4.00
iter:  21 08:24:58  -111.920439c -6.49  -3.80
iter:  22 08:25:58  -111.920590c -6.51  -4.09c
iter:  23 08:26:52  -111.920652c -6.77  -4.18c
iter:  24 08:27:44  -111.920614c -6.89  -4.25c
iter:  25 08:28:42  -111.920601c -7.10  -4.32c
iter:  26 08:29:39  -111.920753c -7.28  -4.43c
iter:  27 08:30:30  -111.920565c -7.05  -4.36c
iter:  28 08:31:23  -111.920638c -7.46c -4.46c

Converged after 28 iterations.

Dipole moment: (-1.349448, -2.722772, 0.419560) |e|*Ang

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

Kinetic:       -186.570719
Potential:      +21.730209
External:        +0.000000
XC:             +56.822106
Entropy (-ST):   -2.167469
Local:           -2.818499
--------------------------
Free energy:   -113.004373
Extrapolated:  -111.920638

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39794    1.36583
  0   291     -0.36572    1.21890
  0   292     -0.36154    1.19892
  0   293     -0.33814    1.08438

  1   290     -0.38110    1.29077
  1   291     -0.35586    1.17151
  1   292     -0.34435    1.11513
  1   293     -0.31813    0.98454


Fermi level: -0.32122

No gap

Forces in eV/Ang:
  0 Au    0.16227    0.09132    0.04306
  1 Pd    0.03177   -0.02668    0.11080
  2 Pd    0.05683    0.08111   -0.12126
  3 Pd    0.05695   -0.04900   -0.00730
  4 Pd   -0.14461   -0.02354   -0.13810
  5 Pd   -0.05563   -0.01571   -0.18826
  6 Pd    0.01819    0.08091    0.01990
  7 Pd   -0.22828   -0.03824    0.01482
  8 Au   -0.07072   -0.16548    0.08533
  9 Au    0.19091    0.12263    0.07928
 10 Pd   -0.01295   -0.02738    0.04332
 11 Au   -0.05512    0.09811   -0.06809
 12 Pd    0.03339   -0.01426    0.16129
 13 Pd    0.03796    0.01333    0.07306
 14 Pd   -0.05047    0.06869   -0.04380
 15 Pd   -0.04604    0.00484    0.01598
 16 Pd    0.08620    0.01579    0.01773
 17 Pd    0.04998   -0.05326    0.00065
 18 Au    0.16678    0.07351    0.15531
 19 Pd    0.07428    0.03723    0.20287
 20 Pd    0.09697   -0.07615    0.09895
 21 Pd    0.01101   -0.01168    0.05797
 22 Pd   -0.05641    0.04673   -0.05464
 23 Pd   -0.08753    0.08010   -0.07307
 24 Au    0.12942   -0.05257   -0.15276
 25 Pd   -0.00861   -0.07293   -0.07784
 26 Pd   -0.07826    0.03297   -0.06894
 27 Au   -0.06029   -0.04662   -0.20773
 28 Pd   -0.18409   -0.03527   -0.08478
 29 Pd    0.13538    0.05040    0.03609
 30 Pd    0.01965    0.00486    0.05779
 31 Pd    0.00130   -0.00317    0.13985
 32 Au    0.02252   -0.03984    0.06984
 33 Pd   -0.00281   -0.02290    0.04297
 34 Pd    0.04763    0.03912   -0.09197
 35 Pd    0.08149   -0.02574    0.21676
 36 Pd   -0.02251   -0.03068    0.02577
 37 Pd   -0.10972   -0.00912   -0.19620
 38 Pd   -0.23892   -0.10325   -0.19588

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.316390    0.045479   10.066684    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083836    2.191695   10.123068    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.624415    4.050530   10.873302    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802195    1.817511   10.867795    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.238934    3.646205   11.667850    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476551    1.490234   11.622109    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931317    3.297931   12.513771    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144372    1.135009   12.535297    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.716005    2.946046   13.330915    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.871895    0.722622   13.346846    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.418803    2.581214   14.186780    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601188    0.359663   14.194997    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049852    2.192029   14.997717    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296049    0.017078   14.996535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780501    1.834784   15.859412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.604121    4.043603   15.830925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484758    1.479904   16.634376    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284188    3.674479   16.625066    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.221368    1.131325   17.523826    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994193    3.311229   17.511047    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.933963    0.716243   18.272752    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693474    2.920998   18.257735    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580800    0.372318   19.057037    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360691    2.585755   19.049261    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.898668    4.340935   10.001244    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688012    6.588778   10.055059    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.346431    6.215257   10.847512    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.026840    5.825869   11.646715    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.760345    5.505887   12.528425    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.513663    5.111357   13.358736    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.164542    4.741688   14.201181    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.681773    6.596855   15.006709    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852855    4.407563   15.007460    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374231    6.216255   15.826216    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.064953    5.853785   16.638504    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.795194    5.480143   17.521931    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484040    5.112219   18.252088    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149763    4.767956   18.995580    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.902086    6.930808   18.995103    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:32:47  -119.881550  -1.71
iter:   2 08:33:40  -166.850674  -1.04  -1.77
iter:   3 08:34:30  -117.352383  -1.70  -1.36
iter:   4 08:35:21  -112.749125  -2.22  -1.99
iter:   5 08:36:12  -112.196485  -2.92  -2.38
iter:   6 08:37:00  -112.210284  -3.40  -2.56
iter:   7 08:37:50  -112.064215c -3.49  -2.57
iter:   8 08:38:41  -112.045301c -4.45  -2.78
iter:   9 08:39:31  -112.032785c -4.09  -2.88
iter:  10 08:40:22  -112.028405c -4.46  -3.05
iter:  11 08:41:15  -112.025246c -4.75  -3.15
iter:  12 08:42:05  -112.030956c -4.72  -3.26
iter:  13 08:42:57  -112.023502c -5.02  -3.11
iter:  14 08:43:46  -112.022143c -5.20  -3.46
iter:  15 08:44:37  -112.022030c -5.61  -3.52
iter:  16 08:45:27  -112.021659c -5.69  -3.66
iter:  17 08:46:18  -112.021700c -5.78  -3.83
iter:  18 08:47:08  -112.021773c -6.11  -3.91
iter:  19 08:48:00  -112.021266c -6.21  -3.92
iter:  20 08:48:50  -112.021441c -6.45  -3.89
iter:  21 08:49:40  -112.021320c -6.74  -4.12c
iter:  22 08:50:31  -112.021293c -6.73  -4.22c
iter:  23 08:51:22  -112.021346c -6.96  -4.34c
iter:  24 08:52:12  -112.021337c -7.20  -4.43c
iter:  25 08:53:04  -112.021317c -7.26  -4.57c
iter:  26 08:53:57  -112.021442c -7.35  -4.64c
iter:  27 08:54:49  -112.021355c -7.88c -4.67c

Converged after 27 iterations.

Dipole moment: (-1.082391, -3.099576, 0.464661) |e|*Ang

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

Kinetic:       -189.286085
Potential:      +23.953521
External:        +0.000000
XC:             +57.191710
Entropy (-ST):   -2.151925
Local:           -2.804538
--------------------------
Free energy:   -113.097317
Extrapolated:  -112.021355

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40467    1.35682
  0   291     -0.37847    1.23757
  0   292     -0.36713    1.18341
  0   293     -0.34181    1.05886

  1   290     -0.38870    1.28523
  1   291     -0.35930    1.14532
  1   292     -0.35317    1.11518
  1   293     -0.32503    0.97503


Fermi level: -0.33003

No gap

Forces in eV/Ang:
  0 Au    0.10257   -0.01741   -0.01970
  1 Pd    0.07947    0.02607    0.03350
  2 Pd   -0.07256    0.01261   -0.02458
  3 Pd    0.01984    0.00034    0.00497
  4 Pd   -0.03518    0.01693   -0.04663
  5 Pd   -0.07866   -0.05103   -0.06382
  6 Pd    0.01970    0.04809    0.05056
  7 Pd   -0.04306   -0.07306    0.10338
  8 Au    0.00040    0.03993   -0.00435
  9 Au   -0.06063    0.00978    0.02103
 10 Pd   -0.09131   -0.02923   -0.02300
 11 Au    0.08412    0.00618   -0.08778
 12 Pd    0.09013   -0.01607    0.09302
 13 Pd   -0.01682   -0.04663    0.03690
 14 Pd   -0.00078    0.02847   -0.02311
 15 Pd   -0.06160   -0.03300   -0.04329
 16 Pd    0.06765   -0.03453   -0.03436
 17 Pd    0.03368   -0.07872   -0.05131
 18 Au    0.11139    0.01493    0.04607
 19 Pd    0.07823    0.03748    0.11743
 20 Pd    0.03500   -0.02680    0.10777
 21 Pd   -0.01145   -0.00583    0.07792
 22 Pd   -0.06569    0.04326   -0.00801
 23 Pd   -0.05110    0.02468    0.00891
 24 Au    0.08427    0.00933   -0.05693
 25 Pd   -0.03190   -0.02173    0.01776
 26 Pd    0.00396    0.05993   -0.01509
 27 Au   -0.05868   -0.01153   -0.08010
 28 Pd   -0.04465   -0.01518   -0.04734
 29 Pd   -0.05443    0.03132   -0.01829
 30 Pd    0.06904    0.07782   -0.08493
 31 Pd   -0.03791   -0.04108    0.04758
 32 Au    0.06847   -0.01706    0.04916
 33 Pd    0.04701    0.02376   -0.03785
 34 Pd    0.08801    0.04804   -0.20836
 35 Pd    0.00478    0.01158    0.09428
 36 Pd   -0.03136    0.00805    0.06094
 37 Pd   -0.09427   -0.01669   -0.00791
 38 Pd   -0.14528   -0.04556    0.00309

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.341041    0.053484   10.064382    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097389    2.193568   10.140225    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.622386    4.057831   10.864531    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807969    1.813847   10.864498    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223347    3.644802   11.651001    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462819    1.487409   11.593212    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.926830    3.306466   12.518841    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.127448    1.130724   12.551709    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.719481    2.951037   13.329261    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.862998    0.724640   13.351616    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.412611    2.579674   14.188525    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614420    0.361309   14.186892    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058547    2.188320   15.016614    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297563    0.014030   15.005511    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777075    1.840754   15.865753    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597675    4.041625   15.830328    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496019    1.478105   16.632103    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.290800    3.664368   16.618313    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.248769    1.141000   17.548880    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010889    3.319869   17.544687    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.948176    0.707805   18.292069    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692754    2.918068   18.269195    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569183    0.380470   19.050371    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347663    2.594858   19.043122    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.918684    4.330722    9.977355    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687848    6.583116   10.053306    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.338630    6.221895   10.836312    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.008411    5.816514   11.619756    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749062    5.504973   12.520356    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.514273    5.113447   13.359333    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.172271    4.748727   14.197255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679800    6.591449   15.020484    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.859824    4.406438   15.020142    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.379256    6.216850   15.826058    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.076484    5.859805   16.610344    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.802907    5.478339   17.554661    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479032    5.109526   18.259438    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.129141    4.766399   18.974435    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.863643    6.916602   18.975417    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974163   7.508323  29.968731
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:56:04  -113.900074  -2.01
iter:   2 08:56:55  -130.466732  -1.67  -2.08
iter:   3 08:57:49  -113.500089  -2.19  -1.63
iter:   4 08:58:39  -112.170183  -2.74  -2.23
iter:   5 08:59:33  -112.104481  -3.41  -2.71
iter:   6 09:00:23  -112.103925c -4.04  -2.86
iter:   7 09:01:14  -112.079307c -4.52  -2.89
iter:   8 09:02:05  -112.075056c -4.29  -3.09
iter:   9 09:02:53  -112.073664c -4.81  -3.28
iter:  10 09:03:46  -112.072099c -5.13  -3.36
iter:  11 09:04:36  -112.071244c -5.06  -3.47
iter:  12 09:05:24  -112.071190c -5.43  -3.64
iter:  13 09:06:14  -112.071432c -5.72  -3.74
iter:  14 09:07:05  -112.070684c -6.06  -3.85
iter:  15 09:07:55  -112.071055c -5.97  -3.78
iter:  16 09:08:45  -112.070945c -6.32  -4.06c
iter:  17 09:09:36  -112.071003c -6.58  -4.15c
iter:  18 09:10:27  -112.070926c -6.76  -4.20c
iter:  19 09:11:17  -112.070895c -6.79  -4.35c
iter:  20 09:12:07  -112.070904c -7.36  -4.42c
iter:  21 09:12:58  -112.070834c -7.30  -4.52c
iter:  22 09:13:50  -112.070927c -7.44c -4.59c

Converged after 22 iterations.

Dipole moment: (-0.256432, -2.713486, 0.416655) |e|*Ang

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

Kinetic:       -191.328430
Potential:      +25.578169
External:        +0.000000
XC:             +57.553006
Entropy (-ST):   -2.134626
Local:           -2.806359
--------------------------
Free energy:   -113.138240
Extrapolated:  -112.070927

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41314    1.35655
  0   291     -0.39374    1.26915
  0   292     -0.36983    1.15511
  0   293     -0.34658    1.04011

  1   290     -0.39578    1.27856
  1   291     -0.36807    1.14652
  1   292     -0.35809    1.09739
  1   293     -0.33237    0.96911


Fermi level: -0.33855

No gap

Forces in eV/Ang:
  0 Au    0.03730   -0.04158   -0.00554
  1 Pd    0.06508    0.03943    0.01919
  2 Pd   -0.06733   -0.02309    0.00813
  3 Pd   -0.03395    0.02184    0.03878
  4 Pd    0.01368   -0.01803    0.02958
  5 Pd    0.00045   -0.04685    0.00383
  6 Pd    0.02491    0.01064    0.04179
  7 Pd   -0.00728   -0.02442    0.05115
  8 Au   -0.04065   -0.00624   -0.03162
  9 Au   -0.01076    0.00688    0.01549
 10 Pd   -0.00978    0.02097   -0.05683
 11 Au   -0.02999    0.01622   -0.08724
 12 Pd    0.03559    0.02319    0.02717
 13 Pd    0.03914   -0.01778   -0.02144
 14 Pd    0.04866   -0.05516   -0.01687
 15 Pd    0.01082   -0.02456    0.01485
 16 Pd    0.01873   -0.01733   -0.01588
 17 Pd    0.01234   -0.01137   -0.06577
 18 Au    0.02013   -0.00689    0.02964
 19 Pd    0.02455    0.04614    0.03894
 20 Pd   -0.01980    0.00297    0.04899
 21 Pd    0.00167    0.00630    0.04129
 22 Pd   -0.01020   -0.00988   -0.00368
 23 Pd   -0.00133   -0.03849    0.02583
 24 Au    0.00383    0.04071    0.01447
 25 Pd   -0.01400    0.02757    0.04089
 26 Pd   -0.00336    0.04476    0.03211
 27 Au    0.04133   -0.00581   -0.06564
 28 Pd   -0.04045   -0.01518   -0.01016
 29 Pd   -0.04896    0.06615   -0.03116
 30 Pd    0.01792   -0.01293   -0.11016
 31 Pd   -0.00714   -0.02158    0.01986
 32 Au    0.05708   -0.03930    0.00476
 33 Pd    0.02401    0.00025   -0.05828
 34 Pd    0.02211    0.00364   -0.05463
 35 Pd   -0.03760    0.03907    0.01422
 36 Pd   -0.01963    0.01283    0.00046
 37 Pd   -0.04458    0.01014    0.01844
 38 Pd   -0.06260   -0.00269    0.06272

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.352468    0.051862   10.063272    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108644    2.198528   10.148367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615129    4.057423   10.862867    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805437    1.815152   10.867883    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.219989    3.641573   11.649422    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459637    1.481875   11.584188    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927594    3.309772   12.524643    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.121261    1.128020   12.561733    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715873    2.951330   13.324706    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.859582    0.725896   13.354771    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.411440    2.582493   14.182734    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.613707    0.363702   14.175306    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063924    2.190183   15.024766    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303440    0.011867   15.005320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781839    1.835418   15.866842    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598190    4.038684   15.833095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500872    1.476162   16.630146    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293980    3.661150   16.608864    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.258908    1.143488   17.561057    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018341    3.327960   17.559429    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.950287    0.705645   18.302765    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692976    2.917862   18.276680    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565163    0.381243   19.047552    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343825    2.592923   19.043738    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.924651    4.331540    9.971410    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686920    6.584968   10.057292    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335102    6.228418   10.836352    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.007910    5.812454   11.603334    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.740984    5.503175   12.517277    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.509766    5.121586   13.356157    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.175659    4.747788   14.184263    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679161    6.587749   15.026958    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.867788    4.401617   15.024340    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382953    6.216497   15.819739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.081353    5.861292   16.598173    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.801072    5.482191   17.566584    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475489    5.109867   18.260721    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118123    4.767504   18.968785    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.844858    6.911995   18.975545    ( 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 09:15:05  -112.612803  -2.64
iter:   2 09:15:55  -120.622254  -2.12  -2.32
iter:   3 09:16:46  -112.622099  -2.60  -1.79
iter:   4 09:17:37  -112.129286  -3.23  -2.43
iter:   5 09:18:27  -112.093703  -3.98  -2.96
iter:   6 09:19:17  -112.094458c -4.63  -3.25
iter:   7 09:20:07  -112.089259c -5.12  -3.27
iter:   8 09:20:58  -112.087765c -4.93  -3.44
iter:   9 09:21:49  -112.087360c -5.42  -3.63
iter:  10 09:22:39  -112.087401c -5.79  -3.69
iter:  11 09:23:30  -112.087056c -5.69  -3.83
iter:  12 09:24:21  -112.086902c -6.30  -3.93
iter:  13 09:25:13  -112.087411c -6.18  -3.87
iter:  14 09:26:03  -112.086967c -6.64  -3.97
iter:  15 09:26:55  -112.086890c -6.53  -4.20c
iter:  16 09:27:46  -112.086955c -6.87  -4.40c
iter:  17 09:28:37  -112.086884c -7.34  -4.48c
iter:  18 09:29:26  -112.086845c -7.34  -4.53c
iter:  19 09:30:18  -112.086954c -7.57c -4.60c

Converged after 19 iterations.

Dipole moment: (0.385360, -2.348762, 0.370440) |e|*Ang

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

Kinetic:       -192.078006
Potential:      +26.184902
External:        +0.000000
XC:             +57.665161
Entropy (-ST):   -2.128586
Local:           -2.794719
--------------------------
Free energy:   -113.151247
Extrapolated:  -112.086954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41789    1.36239
  0   291     -0.39876    1.27659
  0   292     -0.37073    1.14287
  0   293     -0.34850    1.03270

  1   290     -0.39869    1.27628
  1   291     -0.37184    1.14830
  1   292     -0.36031    1.09148
  1   293     -0.33504    0.96538


Fermi level: -0.34196

No gap

Forces in eV/Ang:
  0 Au    0.02362   -0.00243   -0.01749
  1 Pd    0.01627    0.01852    0.01323
  2 Pd   -0.01251   -0.01464    0.01300
  3 Pd   -0.02186    0.01653    0.01797
  4 Pd   -0.00077   -0.00712    0.01643
  5 Pd    0.01848   -0.01800    0.00192
  6 Pd    0.00680   -0.01061    0.02136
  7 Pd    0.01561    0.00282   -0.00330
  8 Au    0.00467    0.00699   -0.00490
  9 Au   -0.03830    0.00493    0.02195
 10 Pd   -0.01943    0.01555   -0.03857
 11 Au    0.02712    0.00137   -0.04128
 12 Pd    0.02027    0.01035    0.02947
 13 Pd    0.00541   -0.00208   -0.01772
 14 Pd    0.03568   -0.04043    0.02250
 15 Pd    0.02201   -0.02067    0.01134
 16 Pd    0.01601   -0.01358   -0.02760
 17 Pd    0.00787    0.00906   -0.02037
 18 Au   -0.02061    0.00836    0.01634
 19 Pd    0.00252    0.01953    0.01162
 20 Pd   -0.01298    0.01698    0.01871
 21 Pd   -0.00111    0.00738    0.01696
 22 Pd   -0.01527   -0.02080   -0.01314
 23 Pd    0.01269   -0.02452    0.01020
 24 Au   -0.00919    0.02510    0.00887
 25 Pd    0.00849    0.02841    0.03627
 26 Pd   -0.00775   -0.00293    0.01806
 27 Au    0.01280   -0.01031   -0.02693
 28 Pd   -0.00843   -0.00206    0.00819
 29 Pd   -0.04642    0.00901   -0.02246
 30 Pd    0.01403    0.01460   -0.07634
 31 Pd    0.00156   -0.00370    0.02279
 32 Au    0.02246   -0.02776    0.01510
 33 Pd    0.01793   -0.01131   -0.03633
 34 Pd   -0.00061   -0.01288   -0.00987
 35 Pd   -0.03166    0.02645    0.00345
 36 Pd   -0.01005    0.00116   -0.01793
 37 Pd   -0.03118   -0.00047    0.00840
 38 Pd   -0.02089    0.00570    0.05817

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.364035    0.052363   10.059966    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.116987    2.203472   10.156110    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610719    4.056025   10.862863    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801665    1.817748   10.871767    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.216152    3.638775   11.649123    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460068    1.476566   11.577048    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.928539    3.310427   12.530904    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.118542    1.127119   12.566403    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.715291    2.952044   13.322490    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.852177    0.728101   13.360588    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407352    2.585998   14.174566    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618831    0.365561   14.163037    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070145    2.192213   15.035480    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307040    0.010652   15.003508    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789010    1.827489   15.871648    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601413    4.034026   15.836290    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506877    1.473176   16.624730    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297395    3.660393   16.601331    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.262774    1.147299   17.571941    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023529    3.335340   17.571390    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.950889    0.706443   18.312224    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692908    2.918664   18.283646    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559720    0.378995   19.043224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342789    2.589415   19.044538    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.927962    4.334601    9.967348    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688094    6.589525   10.064215    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.331100    6.231035   10.837832    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.007729    5.807897   11.588695    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.734375    5.501912   12.516326    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.501301    5.126558   13.351513    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.179982    4.750375   14.166704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.679148    6.585292   15.035416    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.875195    4.394811   15.030097    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.387720    6.214266   15.811604    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.084250    5.860348   16.589171    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.796332    5.487721   17.576186    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.471899    5.109671   18.258856    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.106150    4.767688   18.964583    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.829179    6.909233   18.982083    ( 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 09:31:32  -112.754418  -2.65
iter:   2 09:32:20  -123.580332  -1.99  -2.26
iter:   3 09:33:09  -112.936191  -2.51  -1.72
iter:   4 09:33:58  -112.164048  -3.12  -2.33
iter:   5 09:34:48  -112.106395  -3.88  -2.86
iter:   6 09:35:37  -112.100635c -4.53  -3.20
iter:   7 09:36:26  -112.096491c -5.02  -3.32
iter:   8 09:37:19  -112.095383c -4.95  -3.46
iter:   9 09:38:09  -112.094791c -5.44  -3.65
iter:  10 09:38:57  -112.094718c -5.78  -3.68
iter:  11 09:39:49  -112.094561c -5.69  -3.82
iter:  12 09:40:40  -112.094386c -6.29  -3.98
iter:  13 09:41:31  -112.094816c -6.09  -3.88
iter:  14 09:42:22  -112.094492c -6.53  -4.00c
iter:  15 09:43:11  -112.094502c -6.58  -4.23c
iter:  16 09:44:04  -112.094443c -7.12  -4.40c
iter:  17 09:44:53  -112.094387c -7.05  -4.49c
iter:  18 09:45:43  -112.094429c -7.60c -4.69c

Converged after 18 iterations.

Dipole moment: (0.809559, -2.199411, 0.351175) |e|*Ang

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

Kinetic:       -192.422106
Potential:      +26.449306
External:        +0.000000
XC:             +57.733759
Entropy (-ST):   -2.124802
Local:           -2.792988
--------------------------
Free energy:   -113.156831
Extrapolated:  -112.094429

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.42119    1.36775
  0   291     -0.40110    1.27789
  0   292     -0.37155    1.13680
  0   293     -0.35009    1.03032

  1   290     -0.40079    1.27646
  1   291     -0.37461    1.15176
  1   292     -0.36154    1.08735
  1   293     -0.33594    0.95964


Fermi level: -0.34402

No gap

Forces in eV/Ang:
  0 Au    0.00675    0.01938   -0.02378
  1 Pd   -0.02578    0.00740   -0.00536
  2 Pd    0.01036   -0.00815    0.00516
  3 Pd    0.00804    0.00915    0.01324
  4 Pd    0.00186    0.00519    0.00184
  5 Pd    0.01285    0.00344   -0.00033
  6 Pd    0.00093   -0.01216    0.00050
  7 Pd    0.01683    0.01990   -0.02163
  8 Au    0.00389   -0.00836    0.01207
  9 Au   -0.00344   -0.00076    0.03344
 10 Pd    0.03262    0.01490    0.00052
 11 Au    0.00701   -0.01257   -0.00925
 12 Pd   -0.02586    0.00294   -0.00018
 13 Pd    0.01173    0.00806   -0.00724
 14 Pd    0.01752   -0.01546    0.02622
 15 Pd    0.01125   -0.00333    0.00435
 16 Pd    0.00503   -0.00006   -0.00567
 17 Pd   -0.00003    0.01741   -0.00635
 18 Au   -0.03452    0.00007    0.00579
 19 Pd   -0.01680   -0.01471   -0.01312
 20 Pd   -0.01598    0.01910   -0.01666
 21 Pd    0.00654    0.00306   -0.01134
 22 Pd    0.00283   -0.01610   -0.02948
 23 Pd   -0.00009   -0.00972   -0.00994
 24 Au   -0.00905    0.01353    0.01009
 25 Pd    0.01254    0.01022    0.02062
 26 Pd   -0.00307   -0.01897    0.01190
 27 Au    0.00297   -0.01091   -0.01664
 28 Pd    0.00952    0.00188    0.02796
 29 Pd   -0.00662   -0.00237    0.00729
 30 Pd   -0.00487   -0.00190   -0.00047
 31 Pd   -0.00537   -0.00033    0.01633
 32 Au   -0.00484    0.00219    0.01020
 33 Pd    0.00298   -0.01564   -0.01878
 34 Pd   -0.00879   -0.01083    0.03706
 35 Pd   -0.01075    0.01021   -0.01516
 36 Pd   -0.01058   -0.00639   -0.02989
 37 Pd   -0.00150   -0.00278   -0.00033
 38 Pd    0.00956    0.00640    0.01879

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    19.081    19.081   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     91.853    91.853   1.2% |
Hamiltonian:                                14.945     0.068   0.0% |
 Atomic:                                     3.798     2.696   0.0% |
  XC Correction:                             1.103     1.103   0.0% |
 Calculate atomic Hamiltonians:              6.669     6.669   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.337     4.337   0.1% |
LCAO initialization:                        68.423     0.419   0.0% |
 LCAO eigensolver:                           5.554     0.002   0.0% |
  Calculate projections:                     0.044     0.044   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.650     0.650   0.0% |
  Orbital Layouts:                           0.284     0.284   0.0% |
  Potential matrix:                          4.502     4.502   0.1% |
  Sum over cells:                            0.033     0.033   0.0% |
 LCAO to grid:                              60.974    60.974   0.8% |
 Set positions (LCAO WFS):                   1.475     0.353   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.710     0.710   0.0% |
  ST tci:                                    0.317     0.317   0.0% |
  mktci:                                     0.093     0.093   0.0% |
PWDescriptor:                                0.489     0.489   0.0% |
Redistribute:                                0.022     0.022   0.0% |
SCF-cycle:                                7558.548   319.495   4.1% |-|
 Davidson:                                6384.984  1373.797  17.6% |------|
  Apply H:                                 531.122   520.995   6.7% |--|
   HMM T:                                   10.127    10.127   0.1% |
  Subspace diag:                          1062.896     0.039   0.0% |
   calc_h_matrix:                          729.844   199.542   2.6% ||
    Apply H:                               530.301   519.771   6.7% |--|
     HMM T:                                 10.530    10.530   0.1% |
   diagonalize:                             21.268    21.268   0.3% |
   rotate_psi:                             311.745   311.745   4.0% |-|
  calc. matrices:                         2326.141  1274.659  16.4% |------|
   Apply H:                               1051.482  1031.192  13.2% |----|
    HMM T:                                  20.290    20.290   0.3% |
  diagonalize:                             454.014   454.014   5.8% |-|
  rotate_psi:                              637.015   637.015   8.2% |--|
 Density:                                  492.083     0.007   0.0% |
  Atomic density matrices:                   1.854     1.854   0.0% |
  Mix:                                     193.901   193.901   2.5% ||
  Multipole moments:                         0.139     0.139   0.0% |
  Pseudo density:                          296.181   296.174   3.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              338.049     1.553   0.0% |
  Atomic:                                   67.755    41.249   0.5% |
   XC Correction:                           26.506    26.506   0.3% |
  Calculate atomic Hamiltonians:           162.814   162.814   2.1% ||
  Communicate:                               1.214     1.214   0.0% |
  Poisson:                                   1.174     1.174   0.0% |
  XC 3D grid:                              103.540   103.540   1.3% ||
 Orthonormalize:                            23.936     0.003   0.0% |
  calc_s_matrix:                             4.065     4.065   0.1% |
  inverse-cholesky:                          0.442     0.442   0.0% |
  projections:                              13.036    13.036   0.2% |
  rotate_psi_s:                              6.391     6.391   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      37.088    37.088   0.5% |
-------------------------------------------------------------------
Total:                                              7790.452 100.0%

Memory usage: 938.23 MiB
Date: Mon Mar 27 09:45:58 2023
