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

User:   lacmarco@node025.cluster
Date:   Mon Mar 27 06:54:38 2023
Arch:   x86_64
Pid:    92647
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: -8007837.612181

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 176.00 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 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: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                               Pd              
                          Pd                   
                   Pd                          
             Pd     Pd      Pd     Pd          
              Au      Pd     Pd                
        Pd             Au             Pd       
                PAu             Au             
           Pd             Au                   
                   Pd     Pd                   
             Pd     Pd             Pd          
              Pd      Au    PPd                
        Pd             Au             Pd       
                PPd    Pd       Pd             
           Pd                                  
                          Pd                   
                    Pd                         
                                               
                                               
                                               
                                               

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:56:38  -145.419399
iter:   2 06:57:21  -137.198114  -1.31  -1.21
iter:   3 06:58:02  -143.268370  -1.51  -1.26
iter:   4 06:58:32  -142.060173  -1.19  -1.24
iter:   5 06:59:03  -130.847806  -0.60  -1.28
iter:   6 06:59:34  -121.417539  -1.48  -1.64
iter:   7 07:00:04  -114.591365  -1.69  -1.79
iter:   8 07:00:35  -113.742072  -2.45  -1.83
iter:   9 07:01:06  -114.501470  -2.03  -1.90
iter:  10 07:01:37  -112.740872  -2.62  -1.96
iter:  11 07:02:07  -112.468184  -2.79  -2.08
iter:  12 07:02:37  -112.481973c -3.02  -2.15
iter:  13 07:03:08  -112.572253c -3.09  -2.20
iter:  14 07:03:39  -112.396532c -3.37  -2.20
iter:  15 07:04:09  -112.874030  -3.21  -2.29
iter:  16 07:04:40  -112.278913  -3.36  -2.24
iter:  17 07:05:11  -112.217309  -3.64  -2.45
iter:  18 07:05:39  -112.219642c -3.61  -2.63
iter:  19 07:06:09  -112.194070c -4.10  -2.71
iter:  20 07:06:40  -112.176071c -4.08  -2.79
iter:  21 07:07:10  -112.161467c -3.73  -2.91
iter:  22 07:07:38  -112.159760c -4.62  -3.22
iter:  23 07:08:08  -112.159339c -5.38  -3.38
iter:  24 07:08:39  -112.158397c -5.62  -3.43
iter:  25 07:09:10  -112.158664c -5.29  -3.53
iter:  26 07:09:40  -112.158389c -5.73  -3.55
iter:  27 07:10:11  -112.157952c -6.03  -3.55
iter:  28 07:10:42  -112.157860c -6.09  -3.71
iter:  29 07:11:12  -112.157822c -5.94  -3.85
iter:  30 07:11:42  -112.157756c -6.64  -4.01c
iter:  31 07:12:13  -112.157682c -6.57  -4.11c
iter:  32 07:12:45  -112.157625c -6.91  -4.27c
iter:  33 07:13:17  -112.157589c -7.08  -4.35c
iter:  34 07:13:49  -112.157683c -7.19  -4.29c
iter:  35 07:14:21  -112.157570c -7.24  -4.37c
iter:  36 07:14:53  -112.157563c -7.54c -4.57c

Converged after 36 iterations.

Dipole moment: (1.402829, 0.015954, -0.005280) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -182.894848
Potential:      +14.979534
External:        +0.000000
XC:             +59.922563
Entropy (-ST):   -2.255451
Local:           -3.037087
--------------------------
Free energy:   -113.285289
Extrapolated:  -112.157563

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.37865    1.46237
  0   293     -0.36221    1.39532
  0   294     -0.31879    1.19834
  0   295     -0.29498    1.08179

  1   292     -0.35848    1.37950
  1   293     -0.33886    1.29256
  1   294     -0.31972    1.20280
  1   295     -0.30498    1.13120


Fermi level: -0.27859

No gap

Forces in eV/Ang:
  0 Pd    0.27872    0.05587    0.58804
  1 Pd    0.18940   -0.09995    0.35020
  2 Pd   -0.24766   -0.02950    0.05206
  3 Pd   -0.05884    0.19369    0.08414
  4 Au   -0.04168   -0.26775   -0.74875
  5 Pd   -0.04956   -0.02753   -0.20354
  6 Pd    0.14088   -0.14542   -0.25880
  7 Pd   -0.03183   -0.15964   -0.02577
  8 Pd    0.10491   -0.06024   -0.08496
  9 Pd   -0.11395    0.07332    0.17300
 10 Pd   -0.12247   -0.11515    0.06722
 11 Pd   -0.02854    0.18268    0.04231
 12 Pd    0.00078   -0.27201   -0.12972
 13 Pd    0.10142    0.13414   -0.32838
 14 Pd   -0.11434   -0.09435   -0.05787
 15 Pd    0.02898    0.14698   -0.02438
 16 Au   -0.12917    0.19528   -0.27559
 17 Pd    0.05944    0.19920    0.13744
 18 Au    0.45050    0.15423    0.53633
 19 Pd    0.12803    0.04165    0.36486
 20 Pd    0.02302   -0.01316   -0.03730
 21 Pd   -0.15266    0.14559   -0.01816
 22 Au   -0.19692   -0.01503    0.58446
 23 Pd    0.05205    0.22948   -0.02776
 24 Pd    0.00857    0.01066    0.28649
 25 Pd   -0.15682    0.04394    0.07636
 26 Au    0.01093    0.11919   -0.52534
 27 Pd    0.14033    0.09137   -0.39380
 28 Pd    0.01437    0.04297   -0.12069
 29 Pd   -0.27567    0.00443    0.21508
 30 Au   -0.10207    0.14716    0.20158
 31 Pd    0.20519    0.06214   -0.15720
 32 Au    0.22212   -0.05833    0.00758
 33 Pd   -0.29656   -0.15371   -0.11357
 34 Pd    0.07871   -0.28807    0.27835
 35 Pd    0.16854   -0.09290    0.38265
 36 Pd   -0.07146   -0.16577   -0.10363
 37 Pd   -0.05360   -0.05428   -0.41368
 38 Pd   -0.16426   -0.16076   -0.38160

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307520    0.005587   10.127818    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093420    2.188216   10.104034    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.562634    4.027104   10.893445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786683    1.851212   10.896653    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.275480    3.636911   11.632589    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479860    1.462721   11.687110    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.985985    3.282776   12.500809    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173882    1.083142   12.524113    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700475    2.924925   13.337419    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883756    0.740070   13.363214    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369984    2.553066   14.171862    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584545    0.384636   14.169370    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074559    2.171011   14.971393    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289790    0.013414   14.951527    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781133    1.822408   15.797803    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.590298    4.044753   15.801152    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.471899    1.485003   16.595256    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285592    3.683606   16.636559    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.222114    1.114529   17.495673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984700    3.301482   17.478527    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897453    0.731421   18.257535    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674717    2.945508   18.259449    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.567707    0.364866   19.138936    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.387437    2.587528   19.077715    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870170    4.397490   10.097663    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648463    6.599030   10.076650    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.383325    6.240186   10.835705    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.088514    5.871034   11.668084    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.768166    5.499827   12.514620    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.457249    5.129603   13.367422    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.166857    4.777508   14.185298    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.684664    6.600849   14.968644    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891525    4.390590   14.985122    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.352576    6.212895   15.792233    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.082351    5.833091   16.650650    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.783583    5.486240   17.480305    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.477670    5.112583   18.250903    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.171704    4.757364   19.039123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.955470    6.944928   19.042331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:15:50  -119.668872  -1.44
iter:   2 07:16:31  -165.989727  -1.05  -1.78
iter:   3 07:17:13  -118.577876  -1.62  -1.36
iter:   4 07:17:56  -113.847693  -2.10  -1.90
iter:   5 07:18:37  -112.859946  -2.62  -2.21
iter:   6 07:19:17  -112.672453  -3.47  -2.38
iter:   7 07:20:00  -112.562960  -2.98  -2.48
iter:   8 07:20:42  -112.487711c -3.97  -2.57
iter:   9 07:21:24  -112.457182c -3.72  -2.73
iter:  10 07:22:05  -112.450079c -3.75  -2.87
iter:  11 07:22:48  -112.448445c -4.57  -3.02
iter:  12 07:23:31  -112.446093c -4.87  -3.06
iter:  13 07:24:12  -112.447197c -4.74  -3.15
iter:  14 07:24:53  -112.443821c -4.61  -3.15
iter:  15 07:25:34  -112.443577c -5.38  -3.45
iter:  16 07:26:13  -112.442865c -5.31  -3.49
iter:  17 07:26:52  -112.442604c -5.16  -3.66
iter:  18 07:27:28  -112.442451c -5.64  -3.78
iter:  19 07:28:07  -112.442651c -6.18  -3.77
iter:  20 07:28:47  -112.442234c -6.16  -3.81
iter:  21 07:29:26  -112.442187c -6.62  -4.02c
iter:  22 07:30:05  -112.442109c -6.30  -4.09c
iter:  23 07:30:44  -112.442128c -6.60  -4.13c
iter:  24 07:31:24  -112.442205c -6.77  -4.34c
iter:  25 07:32:03  -112.442185c -7.07  -4.49c
iter:  26 07:32:43  -112.442248c -7.02  -4.17c
iter:  27 07:33:23  -112.442241c -7.45c -4.64c

Converged after 27 iterations.

Dipole moment: (1.295284, -0.181848, 0.014781) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -189.861395
Potential:      +21.078163
External:        +0.000000
XC:             +60.502885
Entropy (-ST):   -2.255012
Local:           -3.034388
--------------------------
Free energy:   -113.569747
Extrapolated:  -112.442241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38699    1.45475
  0   293     -0.36676    1.37094
  0   294     -0.32768    1.19168
  0   295     -0.30439    1.07748

  1   292     -0.36296    1.35445
  1   293     -0.35114    1.30170
  1   294     -0.32914    1.19872
  1   295     -0.31061    1.10833


Fermi level: -0.28886

No gap

Forces in eV/Ang:
  0 Pd    0.17821    0.05212    0.24042
  1 Pd    0.17505   -0.10797    0.08654
  2 Pd   -0.04794    0.05457    0.02775
  3 Pd    0.01861    0.02269    0.02153
  4 Au   -0.09099    0.07232   -0.25317
  5 Pd   -0.06263    0.00472   -0.13211
  6 Pd   -0.08900    0.06266    0.10431
  7 Pd   -0.03473    0.07750    0.09116
  8 Pd    0.03936   -0.03464   -0.01608
  9 Pd    0.05212   -0.02678   -0.04086
 10 Pd    0.08410    0.11883   -0.15775
 11 Pd   -0.06983   -0.07900   -0.16067
 12 Pd   -0.06087    0.04973    0.00496
 13 Pd    0.03926   -0.02866    0.06452
 14 Pd   -0.06565    0.03292    0.01548
 15 Pd   -0.04748    0.01919    0.00561
 16 Au    0.06324   -0.12587    0.21928
 17 Pd    0.06728   -0.08653   -0.03270
 18 Au    0.05773    0.05977    0.12770
 19 Pd    0.13464    0.01312    0.16836
 20 Pd    0.15450   -0.03678    0.03574
 21 Pd   -0.03327   -0.03435    0.01068
 22 Au   -0.12661    0.11841    0.13943
 23 Pd   -0.06246    0.02848   -0.07235
 24 Pd    0.00954   -0.01738    0.06934
 25 Pd    0.04830    0.00452    0.04971
 26 Au   -0.04680   -0.01542   -0.17513
 27 Pd   -0.18095   -0.11633   -0.05268
 28 Pd   -0.01526   -0.00715    0.02724
 29 Pd    0.06605   -0.04407   -0.19061
 30 Au    0.02564   -0.03845   -0.20610
 31 Pd   -0.10211    0.01197    0.03914
 32 Au   -0.01556    0.01335   -0.00019
 33 Pd    0.01366    0.08405    0.10105
 34 Pd    0.08794    0.12699   -0.06311
 35 Pd    0.10541   -0.01720    0.17947
 36 Pd   -0.06140   -0.04429   -0.01303
 37 Pd   -0.05778   -0.06188   -0.11875
 38 Pd   -0.14787   -0.10759   -0.16973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334628    0.012902   10.169458    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118030    2.173441   10.122335    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.551213    4.032659   10.897873    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787411    1.858447   10.901135    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264045    3.638806   11.585644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471490    1.462605   11.667087    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979143    3.286488   12.506589    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169136    1.088216   12.533955    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707498    2.919510   13.333543    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887011    0.738750   13.362663    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376705    2.563945   14.155371    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575852    0.379940   14.151950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067594    2.170214   14.968862    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296718    0.013332   14.951078    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770869    1.823929   15.798195    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585543    4.050469   15.801213    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.476066    1.475231   16.613824    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294732    3.678442   16.636093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.239507    1.125073   17.523145    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003207    3.303984   17.506564    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915728    0.726887   18.260744    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667251    2.945048   18.260240    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.548474    0.378091   19.168905    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.381516    2.596282   19.068751    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871469    4.395751   10.112467    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.650255    6.600598   10.084178    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.378217    6.241266   10.803053    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.071110    5.859873   11.652626    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766759    5.500034   12.514859    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.458236    5.124653   13.350697    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.167359    4.776615   14.166473    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.677855    6.603708   14.969377    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.895051    4.390728   14.985281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.347053    6.218863   15.801111    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.094321    5.840772   16.650065    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.799706    5.482046   17.510042    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.468918    5.103539   18.246930    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.163794    4.748968   19.015610    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.934579    6.928742   19.013735    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:34:22  -114.714749  -1.95
iter:   2 07:35:01  -130.750390  -1.63  -2.05
iter:   3 07:35:41  -114.391596  -2.12  -1.64
iter:   4 07:36:19  -112.862706  -2.67  -2.16
iter:   5 07:36:57  -112.582747  -3.27  -2.49
iter:   6 07:37:38  -112.602582c -3.91  -2.80
iter:   7 07:38:18  -112.549229c -4.21  -2.76
iter:   8 07:38:58  -112.542383c -4.46  -3.03
iter:   9 07:39:37  -112.540343c -4.45  -3.16
iter:  10 07:40:17  -112.540729c -4.95  -3.34
iter:  11 07:40:57  -112.539689c -5.46  -3.37
iter:  12 07:41:35  -112.539552c -4.99  -3.47
iter:  13 07:42:16  -112.539002c -5.50  -3.50
iter:  14 07:42:56  -112.538925c -5.79  -3.71
iter:  15 07:43:33  -112.538564c -5.99  -3.73
iter:  16 07:44:05  -112.538490c -5.85  -3.92
iter:  17 07:44:38  -112.538430c -6.32  -4.18c
iter:  18 07:45:11  -112.538405c -6.78  -4.24c
iter:  19 07:45:43  -112.538493c -6.91  -4.30c
iter:  20 07:46:16  -112.538428c -7.20  -4.27c
iter:  21 07:46:49  -112.538451c -7.27  -4.43c
iter:  22 07:47:23  -112.538489c -7.28  -4.56c
iter:  23 07:47:56  -112.538486c -7.53c -4.67c

Converged after 23 iterations.

Dipole moment: (1.829054, 0.153715, -0.024579) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -190.513069
Potential:      +21.494823
External:        +0.000000
XC:             +60.609850
Entropy (-ST):   -2.244473
Local:           -3.007854
--------------------------
Free energy:   -113.660723
Extrapolated:  -112.538486

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39813    1.46181
  0   293     -0.37534    1.36759
  0   294     -0.33298    1.17213
  0   295     -0.31574    1.08740

  1   292     -0.36924    1.34093
  1   293     -0.35906    1.29520
  1   294     -0.33734    1.19320
  1   295     -0.31675    1.09242


Fermi level: -0.29821

No gap

Forces in eV/Ang:
  0 Pd    0.09260    0.02945    0.06159
  1 Pd    0.11620   -0.05354    0.01909
  2 Pd   -0.00201    0.04323   -0.03263
  3 Pd    0.04095   -0.01167    0.01438
  4 Au   -0.04951    0.02424   -0.16616
  5 Pd   -0.02629    0.01040   -0.07716
  6 Pd   -0.07404    0.04886    0.12424
  7 Pd   -0.03456    0.09529    0.12670
  8 Pd   -0.00524   -0.00282    0.03981
  9 Pd    0.02602   -0.02264   -0.03740
 10 Pd   -0.00198    0.02677   -0.04144
 11 Pd    0.01793   -0.02932   -0.04203
 12 Pd   -0.01955    0.08097    0.07237
 13 Pd   -0.06709   -0.00594    0.08059
 14 Pd    0.02222    0.02154    0.00250
 15 Pd    0.02429   -0.06572   -0.02643
 16 Au    0.03182   -0.06957   -0.00167
 17 Pd    0.04207   -0.05173   -0.15119
 18 Au    0.06811    0.04074    0.00623
 19 Pd    0.06324    0.03827    0.05320
 20 Pd    0.06030   -0.02466    0.04792
 21 Pd    0.02943   -0.05319    0.03198
 22 Au   -0.05430    0.03904    0.07901
 23 Pd   -0.07787   -0.02299   -0.00962
 24 Pd   -0.00278   -0.02086    0.01218
 25 Pd    0.09851   -0.02457    0.04929
 26 Au   -0.03695   -0.01906   -0.12742
 27 Pd   -0.15191   -0.06581    0.03592
 28 Pd   -0.04936    0.00922    0.05798
 29 Pd    0.07826    0.01142   -0.10617
 30 Au   -0.00525    0.01970   -0.08826
 31 Pd   -0.06142   -0.00769    0.06025
 32 Au   -0.05914    0.00564    0.05969
 33 Pd    0.10114    0.01434   -0.00134
 34 Pd    0.01606    0.04809   -0.16611
 35 Pd    0.02381    0.02699    0.05662
 36 Pd    0.01373   -0.00404    0.01581
 37 Pd   -0.06610   -0.01340   -0.03865
 38 Pd   -0.12204   -0.06491   -0.00761

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.366924    0.022028   10.208261    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.151658    2.156239   10.139667    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.541556    4.041844   10.895186    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793609    1.863027   10.906991    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250000    3.638976   11.524015    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462555    1.463826   11.641792    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966165    3.293775   12.525508    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160680    1.103692   12.559175    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711501    2.915629   13.337099    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890796    0.735651   13.359166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377096    2.571123   14.142443    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574630    0.376194   14.138078    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061297    2.178743   14.977712    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290156    0.014671   14.958694    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768173    1.826555   15.797760    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588116    4.044422   15.796337    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.480955    1.462712   16.616661    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306844    3.670997   16.612755    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.266519    1.139247   17.545558    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024157    3.312274   17.534124    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.934217    0.720526   18.269572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666301    2.938434   18.265669    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.527503    0.390131   19.205558    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366713    2.600237   19.062766    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871712    4.391661   10.125992    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664911    6.597899   10.097118    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.369958    6.240621   10.758103    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.040397    5.845547   11.645052    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.758057    5.502445   12.522631    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.467011    5.124529   13.329338    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164878    4.782172   14.147000    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668168    6.604742   14.977097    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890507    4.390706   14.995582    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.356522    6.221137   15.802700    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.103596    5.847110   16.626650    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813674    5.483157   17.539229    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.466199    5.096016   18.246054    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.148251    4.742119   18.991596    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.902013    6.907931   18.993350    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:48:45  -113.661587  -1.91
iter:   2 07:49:19  -126.379111  -1.87  -2.19
iter:   3 07:49:51  -113.606297  -2.34  -1.70
iter:   4 07:50:23  -112.665792  -2.88  -2.28
iter:   5 07:50:56  -112.632203  -3.50  -2.75
iter:   6 07:51:29  -112.621118c -4.07  -2.84
iter:   7 07:52:02  -112.607792c -4.32  -2.93
iter:   8 07:52:34  -112.603644c -4.24  -3.06
iter:   9 07:53:07  -112.604700c -4.75  -3.25
iter:  10 07:53:41  -112.602206c -5.02  -3.29
iter:  11 07:54:12  -112.600809c -5.12  -3.42
iter:  12 07:54:45  -112.600681c -5.13  -3.58
iter:  13 07:55:18  -112.600556c -5.66  -3.69
iter:  14 07:55:51  -112.600294c -5.98  -3.63
iter:  15 07:56:23  -112.600134c -5.84  -3.83
iter:  16 07:56:55  -112.600135c -6.04  -4.01c
iter:  17 07:57:28  -112.600066c -6.32  -3.98
iter:  18 07:58:00  -112.600044c -6.79  -4.20c
iter:  19 07:58:33  -112.599983c -6.82  -4.27c
iter:  20 07:59:06  -112.600068c -6.93  -4.22c
iter:  21 07:59:39  -112.600052c -7.05  -4.38c
iter:  22 08:00:12  -112.600047c -7.38  -4.52c
iter:  23 08:00:45  -112.600075c -7.51c -4.60c

Converged after 23 iterations.

Dipole moment: (2.062259, 0.536224, -0.069126) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.686760
Potential:      +22.367438
External:        +0.000000
XC:             +60.826061
Entropy (-ST):   -2.226410
Local:           -2.993610
--------------------------
Free energy:   -113.713280
Extrapolated:  -112.600075

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41272    1.46819
  0   293     -0.38986    1.37436
  0   294     -0.34106    1.14838
  0   295     -0.33143    1.10099

  1   292     -0.38256    1.34254
  1   293     -0.36815    1.27744
  1   294     -0.34888    1.18638
  1   295     -0.32625    1.07529


Fermi level: -0.31117

No gap

Forces in eV/Ang:
  0 Pd    0.01941   -0.00446   -0.03690
  1 Pd    0.03178   -0.00237   -0.00362
  2 Pd    0.00602   -0.00069   -0.03565
  3 Pd    0.04398    0.00881    0.02461
  4 Au    0.00672   -0.04782   -0.04801
  5 Pd    0.01869    0.00744    0.00592
  6 Pd   -0.01496    0.00678    0.05238
  7 Pd   -0.01544    0.03858    0.06418
  8 Pd   -0.04548    0.05443    0.02770
  9 Pd   -0.01261   -0.00055    0.02627
 10 Pd   -0.03702    0.00416   -0.02902
 11 Pd    0.01221    0.02685   -0.03050
 12 Pd    0.04012    0.01695    0.07539
 13 Pd   -0.03333    0.02000    0.03946
 14 Pd    0.04167   -0.02937    0.00693
 15 Pd    0.03550   -0.02701   -0.02095
 16 Au    0.01696    0.01393   -0.01557
 17 Pd   -0.02307   -0.03043   -0.07467
 18 Au   -0.03588    0.01072   -0.00612
 19 Pd   -0.00859    0.05061   -0.02202
 20 Pd   -0.01595   -0.01192    0.01104
 21 Pd    0.07555   -0.03121    0.01087
 22 Au    0.02980   -0.03090   -0.01390
 23 Pd   -0.02855   -0.07471   -0.02895
 24 Pd   -0.02511    0.00089    0.00579
 25 Pd    0.02164   -0.02326    0.03989
 26 Au    0.04547   -0.01246   -0.03844
 27 Pd   -0.02821    0.02622    0.03656
 28 Pd   -0.06137    0.01750    0.06622
 29 Pd    0.01960    0.03868   -0.02606
 30 Au   -0.04537   -0.01623   -0.04979
 31 Pd    0.02903   -0.02998    0.03385
 32 Au    0.00756    0.00030    0.06213
 33 Pd    0.04398   -0.02053   -0.03251
 34 Pd   -0.03462    0.01103   -0.05886
 35 Pd   -0.03729    0.03690   -0.05186
 36 Pd    0.06282    0.00844   -0.02294
 37 Pd   -0.05268    0.00594   -0.02541
 38 Pd   -0.05554   -0.01134    0.04346

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.376930    0.023605   10.214494    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.162900    2.151857   10.144020    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539404    4.043575   10.891228    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799654    1.865741   10.911293    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.247571    3.633315   11.504055    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462568    1.464824   11.636645    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962030    3.295832   12.534591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157166    1.110701   12.571156    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707564    2.920896   13.340258    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890080    0.735099   13.361950    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373501    2.573814   14.135314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574779    0.378483   14.130516    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064412    2.181468   14.987341    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.286374    0.017321   14.963992    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.771382    1.823489   15.798538    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592067    4.041335   15.793233    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.484009    1.461743   16.617342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306804    3.665956   16.601069    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.268162    1.143751   17.551582    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028197    3.319679   17.538805    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.936962    0.717729   18.272348    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674098    2.933970   18.267712    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.525839    0.389619   19.212748    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360782    2.593137   19.057392    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868922    4.391053   10.130496    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669373    6.595038   10.104493    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.373725    6.239296   10.743362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.031151    5.845557   11.646147    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.749507    5.504889   12.531404    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470312    5.128486   13.321634    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.159143    4.780916   14.136406    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.669739    6.601716   14.982036    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.891505    4.390709   15.004271    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.361948    6.219614   15.800079    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.102218    5.849957   16.616944    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.813165    5.487069   17.540784    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.472162    5.094790   18.242605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.139003    4.740855   18.982234    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.888571    6.901805   18.992010    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:01:34  -112.817097  -2.73
iter:   2 08:02:06  -117.047464  -2.53  -2.54
iter:   3 08:02:39  -112.674893  -2.93  -1.92
iter:   4 08:03:12  -112.620508  -3.80  -2.82
iter:   5 08:03:44  -112.618177c -4.66  -3.26
iter:   6 08:04:17  -112.616520c -4.86  -3.32
iter:   7 08:04:50  -112.615698c -4.95  -3.43
iter:   8 08:05:23  -112.616016c -5.24  -3.62
iter:   9 08:05:56  -112.615779c -5.76  -3.71
iter:  10 08:06:29  -112.615185c -5.80  -3.64
iter:  11 08:07:02  -112.614925c -5.77  -3.93
iter:  12 08:07:34  -112.614875c -6.25  -4.10c
iter:  13 08:08:07  -112.614813c -6.65  -4.14c
iter:  14 08:08:39  -112.614753c -6.71  -4.28c
iter:  15 08:09:12  -112.614877c -7.03  -4.40c
iter:  16 08:09:45  -112.614723c -6.92  -4.25c
iter:  17 08:10:17  -112.614746c -7.37  -4.44c
iter:  18 08:10:49  -112.614760c -7.44c -4.57c

Converged after 18 iterations.

Dipole moment: (2.053822, 0.638017, -0.081140) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.622279
Potential:      +22.288235
External:        +0.000000
XC:             +60.809338
Entropy (-ST):   -2.221036
Local:           -2.979536
--------------------------
Free energy:   -113.725278
Extrapolated:  -112.614760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41793    1.47378
  0   293     -0.39430    1.37720
  0   294     -0.34426    1.14559
  0   295     -0.33621    1.10595

  1   292     -0.38681    1.34463
  1   293     -0.37137    1.27489
  1   294     -0.35192    1.18281
  1   295     -0.32908    1.07057


Fermi level: -0.31494

No gap

Forces in eV/Ang:
  0 Pd   -0.00162   -0.00480   -0.02532
  1 Pd    0.01609   -0.00576   -0.00251
  2 Pd    0.00417    0.00515   -0.00779
  3 Pd    0.01926    0.00011    0.02969
  4 Au    0.01865   -0.02565   -0.01941
  5 Pd    0.01724    0.00059    0.01264
  6 Pd    0.00320   -0.00814    0.01030
  7 Pd    0.00575   -0.00188    0.00640
  8 Pd   -0.03057    0.04518    0.00612
  9 Pd   -0.01057   -0.00008    0.01448
 10 Pd   -0.03056   -0.00136   -0.01147
 11 Pd    0.00303    0.03553   -0.00965
 12 Pd    0.03058   -0.00625    0.05117
 13 Pd   -0.01162    0.01313    0.02351
 14 Pd    0.03458   -0.02125    0.02239
 15 Pd    0.02113   -0.00531   -0.00423
 16 Au   -0.01033    0.01086   -0.04555
 17 Pd   -0.01250    0.00004   -0.03018
 18 Au   -0.01508   -0.00489    0.00247
 19 Pd   -0.01052    0.01430   -0.01099
 20 Pd   -0.02361    0.00811   -0.00398
 21 Pd    0.01999    0.00840   -0.00784
 22 Au    0.00526   -0.03131   -0.03089
 23 Pd    0.00638   -0.03435    0.00650
 24 Pd   -0.02251    0.00955    0.01943
 25 Pd    0.00067   -0.00566    0.04450
 26 Au    0.03736   -0.00844   -0.01152
 27 Pd    0.02590    0.03457    0.00958
 28 Pd   -0.02972    0.01261    0.02781
 29 Pd   -0.01388    0.02717   -0.02913
 30 Au   -0.01036   -0.01511   -0.01043
 31 Pd    0.02578   -0.00866    0.02360
 32 Au   -0.01011    0.00255    0.03740
 33 Pd    0.02193   -0.01168   -0.02748
 34 Pd   -0.04614   -0.01469   -0.01226
 35 Pd   -0.01526    0.01357   -0.03470
 36 Pd    0.01658   -0.00063   -0.02892
 37 Pd   -0.02635   -0.01595   -0.00859
 38 Pd   -0.00182   -0.00901    0.04395

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380947    0.023765   10.214324    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169953    2.148849   10.145507    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.539090    4.045334   10.889157    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804428    1.866639   10.917145    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.248931    3.628562   11.493517    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464641    1.465240   11.636008    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960543    3.295759   12.539673    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156759    1.113102   12.576288    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702165    2.928895   13.341970    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888766    0.734676   13.364490    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.368612    2.575380   14.130264    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574721    0.383768   14.125604    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069365    2.181812   14.997860    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283820    0.019764   14.969679    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776992    1.819748   15.802285    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.595969    4.039753   15.791769    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.483857    1.461966   16.612497    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305496    3.663777   16.592855    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.266803    1.144753   17.554576    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028873    3.324006   17.539814    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935481    0.717865   18.272857    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679029    2.933659   18.267207    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.525101    0.385767   19.211172    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.359521    2.586174   19.056306    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.864827    4.392165   10.135210    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671226    6.593405   10.113701    ( 0.0000,  0.0000,  0.0000)
  26 Au     5.379978    6.237487   10.736095    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.030863    5.849742   11.647563    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.742493    5.507409   12.538317    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.469789    5.133324   13.313380    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.156238    4.777960   14.130093    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673121    6.599660   14.987376    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.890011    4.391223   15.012366    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.367023    6.218172   15.796061    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.095587    5.849666   16.611690    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.811590    5.490092   17.537442    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475813    5.094015   18.237210    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.131947    4.737573   18.977423    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.883299    6.897833   18.996948    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:11:39  -112.657993  -2.97
iter:   2 08:12:12  -112.727251  -3.50  -2.88
iter:   3 08:12:45  -112.748301c -3.82  -2.73
iter:   4 08:13:18  -112.624073c -4.27  -2.62
iter:   5 08:13:51  -112.622795c -5.08  -3.38
iter:   6 08:14:23  -112.622352c -5.13  -3.49
iter:   7 08:14:55  -112.622342c -5.32  -3.67
iter:   8 08:15:29  -112.622426c -5.73  -3.83
iter:   9 08:16:01  -112.622294c -5.87  -3.89
iter:  10 08:16:33  -112.622395c -6.06  -3.81
iter:  11 08:17:06  -112.622014c -6.25  -3.94
iter:  12 08:17:39  -112.621969c -6.55  -4.24c
iter:  13 08:18:11  -112.621910c -6.89  -4.31c
iter:  14 08:18:54  -112.621886c -6.88  -4.46c
iter:  15 08:19:36  -112.621923c -7.21  -4.62c
iter:  16 08:20:11  -112.621888c -7.48c -4.64c

Converged after 16 iterations.

Dipole moment: (1.913668, 0.712647, -0.088985) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -191.219339
Potential:      +21.953358
External:        +0.000000
XC:             +60.738413
Entropy (-ST):   -2.219297
Local:           -2.984672
--------------------------
Free energy:   -113.731536
Extrapolated:  -112.621888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41904    1.47827
  0   293     -0.39472    1.37918
  0   294     -0.34510    1.14985
  0   295     -0.33654    1.10777

  1   292     -0.38679    1.34476
  1   293     -0.37145    1.27545
  1   294     -0.35135    1.18026
  1   295     -0.32827    1.06676


Fermi level: -0.31490

No gap

Forces in eV/Ang:
  0 Pd   -0.00006   -0.00061   -0.00761
  1 Pd    0.01319   -0.01109    0.00614
  2 Pd    0.00189    0.00356    0.00519
  3 Pd    0.00384   -0.00257    0.02430
  4 Au    0.02199    0.00264   -0.00422
  5 Pd    0.00598    0.00855    0.00725
  6 Pd    0.00008   -0.01148    0.00221
  7 Pd    0.00831   -0.00307    0.00167
  8 Pd   -0.01216    0.02072    0.00617
  9 Pd    0.00170    0.00841    0.01898
 10 Pd   -0.00017    0.00699   -0.01410
 11 Pd   -0.00433    0.00785   -0.00829
 12 Pd    0.00729   -0.01656    0.00407
 13 Pd    0.00376    0.00547    0.00026
 14 Pd    0.00483    0.00464    0.00292
 15 Pd   -0.00295    0.01328   -0.01770
 16 Au   -0.00478    0.01234   -0.01688
 17 Pd   -0.00623   -0.00382   -0.00076
 18 Au   -0.01418   -0.01284    0.01395
 19 Pd   -0.00477   -0.00713    0.00365
 20 Pd   -0.00096    0.00985   -0.00610
 21 Pd   -0.00600    0.00899   -0.01217
 22 Au   -0.00486   -0.01306   -0.03662
 23 Pd    0.00362   -0.01134   -0.00050
 24 Pd   -0.00670    0.00403    0.02327
 25 Pd   -0.00133    0.00314    0.03379
 26 Au    0.01884   -0.00395   -0.00072
 27 Pd    0.02295    0.01757    0.00877
 28 Pd   -0.00689    0.00452    0.01989
 29 Pd   -0.00701    0.01140   -0.01203
 30 Au   -0.00120   -0.00055   -0.01218
 31 Pd    0.01134   -0.00290    0.00166
 32 Au   -0.00382   -0.00124    0.00754
 33 Pd   -0.00573   -0.00752   -0.02903
 34 Pd   -0.02228   -0.00533    0.03026
 35 Pd   -0.00447   -0.00144   -0.01129
 36 Pd   -0.01198   -0.00705   -0.02693
 37 Pd   -0.00441   -0.01639   -0.00624
 38 Pd    0.00535   -0.01996    0.00544

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.995    16.995   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.966    63.966   1.2% |
Hamiltonian:                                11.583     0.054   0.0% |
 Atomic:                                     1.466     0.661   0.0% |
  XC Correction:                             0.806     0.806   0.0% |
 Calculate atomic Hamiltonians:              5.561     5.561   0.1% |
 Communicate:                                0.034     0.034   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.045     0.045   0.0% |
 XC 3D grid:                                 4.423     4.423   0.1% |
LCAO initialization:                        64.775     0.416   0.0% |
 LCAO eigensolver:                           5.979     0.001   0.0% |
  Calculate projections:                     0.031     0.031   0.0% |
  DenseAtomicCorrection:                     0.031     0.031   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.332     0.332   0.0% |
  Potential matrix:                          5.541     5.541   0.1% |
  Sum over cells:                            0.025     0.025   0.0% |
 LCAO to grid:                              57.214    57.214   1.1% |
 Set positions (LCAO WFS):                   1.165     0.212   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.606     0.606   0.0% |
  ST tci:                                    0.298     0.298   0.0% |
  mktci:                                     0.047     0.047   0.0% |
PWDescriptor:                                0.562     0.562   0.0% |
Redistribute:                                0.138     0.138   0.0% |
SCF-cycle:                                4953.905   256.645   5.0% |-|
 Davidson:                                4057.683   808.012  15.7% |-----|
  Apply H:                                 388.918   379.564   7.4% |--|
   HMM T:                                    9.354     9.354   0.2% |
  Subspace diag:                           711.982     0.032   0.0% |
   calc_h_matrix:                          522.221   129.041   2.5% ||
    Apply H:                               393.180   383.330   7.5% |--|
     HMM T:                                  9.850     9.850   0.2% |
   diagonalize:                             12.391    12.391   0.2% |
   rotate_psi:                             177.338   177.338   3.4% ||
  calc. matrices:                         1537.738   763.003  14.8% |-----|
   Apply H:                                774.735   756.000  14.7% |-----|
    HMM T:                                  18.735    18.735   0.4% |
  diagonalize:                             268.704   268.704   5.2% |-|
  rotate_psi:                              342.328   342.328   6.7% |--|
 Density:                                  378.852     0.005   0.0% |
  Atomic density matrices:                   1.041     1.041   0.0% |
  Mix:                                     150.626   150.626   2.9% ||
  Multipole moments:                         0.085     0.085   0.0% |
  Pseudo density:                          227.096   227.090   4.4% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              244.495     1.420   0.0% |
  Atomic:                                   37.371    21.333   0.4% |
   XC Correction:                           16.037    16.037   0.3% |
  Calculate atomic Hamiltonians:           115.984   115.984   2.3% ||
  Communicate:                               2.757     2.757   0.1% |
  Poisson:                                   0.768     0.768   0.0% |
  XC 3D grid:                               86.196    86.196   1.7% ||
 Orthonormalize:                            16.229     0.002   0.0% |
  calc_s_matrix:                             2.845     2.845   0.1% |
  inverse-cholesky:                          0.448     0.448   0.0% |
  projections:                               8.962     8.962   0.2% |
  rotate_psi_s:                              3.971     3.971   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      30.247    30.247   0.6% |
-------------------------------------------------------------------
Total:                                              5142.172 100.0%

Memory usage: 937.12 MiB
Date: Mon Mar 27 08:20:21 2023
