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

User:   lacmarco@node060.cluster
Date:   Wed Mar 22 19:08:34 2023
Arch:   x86_64
Pid:    47184
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: -9864478.573103

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): 41564, 41666
  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*54*135 grid
  Fine grid: 84*108*270 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*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.04 MiB
  Calculator: 685.25 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:12:09  -176.506969
iter:   2 19:13:26  -164.870769  -1.25  -1.20
iter:   3 19:14:43  -157.715712  -1.69  -1.26
iter:   4 19:16:00  -178.131450  -0.68  -1.30
iter:   5 19:17:16  -142.879989  -1.11  -1.36
iter:   6 19:18:33  -139.569044  -1.90  -1.75
iter:   7 19:19:49  -138.790143  -2.21  -1.81
iter:   8 19:21:06  -136.305867  -2.20  -1.89
iter:   9 19:22:11  -135.900070  -2.48  -2.00
iter:  10 19:23:10  -135.747595  -2.74  -2.09
iter:  11 19:24:08  -136.007980c -2.99  -2.15
iter:  12 19:25:07  -135.543530  -3.08  -2.19
iter:  13 19:26:06  -135.347144  -2.97  -2.27
iter:  14 19:27:04  -135.302212c -3.30  -2.46
iter:  15 19:28:09  -135.274145c -3.90  -2.55
iter:  16 19:29:30  -135.265220c -4.04  -2.65
iter:  17 19:30:52  -135.368708c -3.81  -2.73
iter:  18 19:32:13  -135.257105c -4.08  -2.58
iter:  19 19:33:34  -135.250077c -4.09  -2.87
iter:  20 19:34:55  -135.249625c -4.76  -2.99
iter:  21 19:36:17  -135.244456c -4.79  -3.06
iter:  22 19:37:39  -135.243425c -4.87  -3.17
iter:  23 19:39:01  -135.242736c -5.02  -3.30
iter:  24 19:40:23  -135.243997c -5.32  -3.43
iter:  25 19:41:46  -135.240859c -5.51  -3.39
iter:  26 19:43:08  -135.241097c -5.30  -3.69
iter:  27 19:44:23  -135.240509c -6.39  -3.81
iter:  28 19:45:40  -135.240735c -6.44  -3.90
iter:  29 19:46:57  -135.240891c -6.37  -3.95
iter:  30 19:48:13  -135.240819c -6.35  -3.96
iter:  31 19:49:30  -135.240698c -6.85  -4.15c
iter:  32 19:50:46  -135.240726c -7.45c -4.21c

Converged after 32 iterations.

Dipole moment: (-156.714241, 0.668633, 0.067983) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -236.214243
Potential:      +32.036226
External:        +0.000000
XC:             +73.818265
Entropy (-ST):   -2.674541
Local:           -3.543703
--------------------------
Free energy:   -136.577996
Extrapolated:  -135.240726

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.47455    1.50527
  0   352     -0.46671    1.47551
  0   353     -0.44204    1.37464
  0   354     -0.42410    1.29507

  1   351     -0.40554    1.20819
  1   352     -0.39024    1.13397
  1   353     -0.37767    1.07181
  1   354     -0.36546    1.01092


Fermi level: -0.36328

No gap

Forces in eV/Ang:
  0 Pd    0.04480    0.02251    0.37024
  1 Pd   -0.09006    0.06288    0.40817
  2 Au    0.27171   -0.15477   -0.33670
  3 Au    0.03133    0.11337   -0.48082
  4 Pd    0.11536    0.00039   -0.15005
  5 Pd    0.27953    0.05747   -0.12902
  6 Pd   -0.21044    0.17821    0.10170
  7 Pd   -0.21785    0.13812    0.07693
  8 Pd    0.06937   -0.01187    0.39037
  9 Pd   -0.06594    0.04671    0.49199
 10 Pd   -0.01943   -0.05529    0.02093
 11 Pd    0.06443    0.08812    0.30513
 12 Pd   -0.04112    0.04328   -0.07922
 13 Pd   -0.00543    0.23458   -0.31949
 14 Pd    0.02620    0.12918   -0.23225
 15 Pd   -0.12933   -0.11927   -0.01342
 16 Pd    0.14146    0.23072   -0.13936
 17 Pd    0.16392   -0.10808    0.27631
 18 Pd    0.04345    0.21325    0.15583
 19 Pd    0.00649    0.07750   -0.08590
 20 Au   -0.35032    0.09282    0.33271
 21 Pd    0.06045    0.29276   -0.13537
 22 Au    0.04131    0.10382    0.16456
 23 Pd   -0.19126   -0.03633   -0.56508
 24 Pd   -0.13683   -0.03194    0.31740
 25 Au    0.08069    0.07247   -0.20687
 26 Au   -0.23645   -0.17837   -0.44403
 27 Pd    0.13546   -0.00207    0.12075
 28 Au    0.07449   -0.06357   -0.41201
 29 Pd   -0.13608   -0.25772   -0.13951
 30 Pd    0.09705    0.16421    0.18397
 31 Pd   -0.22716   -0.05726    0.26399
 32 Pd    0.00304   -0.06413    0.06087
 33 Pd    0.07305   -0.04531    0.09690
 34 Pd   -0.01524   -0.06796    0.19642
 35 Pd    0.12237   -0.07614    0.00528
 36 Pd   -0.19104   -0.05544   -0.29702
 37 Pd   -0.02552    0.01327   -0.05169
 38 Au    0.17636   -0.13346   -0.03265
 39 Pd    0.00810    0.06858   -0.17327
 40 Pd    0.14147   -0.17400    0.28333
 41 Pd   -0.06369   -0.26751   -0.26475
 42 Pd   -0.15266   -0.21972    0.17226
 43 Au    0.06846   -0.04290    0.64227
 44 Pd    0.00906   -0.22180   -0.12922
 45 Pd    0.14236   -0.08057   -0.09633
 46 Pd    0.01689    0.08015   -0.51463

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285366    0.002251   10.037024    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067066    2.204933   10.040817    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615278    4.015372   10.785717    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.796054    1.843541   10.771305    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292422    3.664447   11.623768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513652    1.471510   11.625871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952621    3.315789   12.468330    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156694    1.113134   12.465853    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697451    2.930340   13.316583    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888733    0.737552   13.326745    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381350    2.559557   14.099026    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594550    0.375253   14.127446    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071960    2.202973   14.908398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280343    0.023458   14.884370    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795540    1.845122   15.712481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575173    4.018922   15.734364    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499846    1.488835   16.541157    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297278    3.653600   16.582724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182824    1.120647   17.390062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.974314    3.305717   17.365889    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860295    0.742163   18.227138    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696559    2.960803   18.180329    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592238    0.376823   19.029709    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364167    2.561453   18.956745    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.857576    4.394096   10.031740    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.674513    6.603182    9.979313    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.154834    8.410302   10.774983    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396839    6.229287   10.831462    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878708    8.055341   11.597573    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062464    5.837281   11.624822    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.573742    7.711678   12.476557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746135    5.490886   12.484559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.281190    7.322403   13.283634    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493005    5.125641   13.287237    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972141    6.955580   14.116575    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190716    4.756117   14.097462    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.647341    6.590391   14.886617    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868707    4.398617   14.911151    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.400929    6.216148   15.732441    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179289    8.434998   15.718380    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090219    5.845654   16.583426    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864889    8.034948   16.528618    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753586    5.474641   17.391705    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570883    7.690968   17.438706    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486605    5.107992   18.180944    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295122    7.320760   18.184233    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.975355    6.970391   18.961789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:52:37  -140.059652  -1.51
iter:   2 19:53:54  -154.802850  -1.53  -1.90
iter:   3 19:55:10  -136.742599  -2.05  -1.64
iter:   4 19:56:27  -135.827328  -2.63  -2.25
iter:   5 19:57:43  -135.733607  -3.30  -2.46
iter:   6 19:59:00  -135.700615c -3.28  -2.53
iter:   7 20:00:16  -135.589586c -3.84  -2.55
iter:   8 20:01:33  -135.572777c -3.71  -2.75
iter:   9 20:02:50  -135.557185c -3.97  -2.87
iter:  10 20:04:07  -135.554882c -4.48  -3.03
iter:  11 20:05:23  -135.551078c -4.82  -3.11
iter:  12 20:06:40  -135.549640c -4.71  -3.20
iter:  13 20:07:58  -135.551949c -5.03  -3.32
iter:  14 20:09:15  -135.551303c -5.16  -3.34
iter:  15 20:10:31  -135.550317c -5.35  -3.42
iter:  16 20:11:48  -135.550138c -5.60  -3.56
iter:  17 20:13:05  -135.549535c -5.71  -3.74
iter:  18 20:14:22  -135.549285c -6.00  -3.82
iter:  19 20:15:39  -135.549467c -6.18  -3.94
iter:  20 20:16:55  -135.549150c -6.32  -3.94
iter:  21 20:18:13  -135.549109c -6.56  -4.00c
iter:  22 20:19:30  -135.549167c -6.60  -4.07c
iter:  23 20:20:47  -135.549007c -6.92  -4.16c
iter:  24 20:22:04  -135.548996c -7.06  -4.25c
iter:  25 20:23:13  -135.549015c -7.18  -4.31c
iter:  26 20:24:14  -135.548927c -7.30  -4.37c
iter:  27 20:25:12  -135.548954c -7.41c -4.34c

Converged after 27 iterations.

Dipole moment: (-158.467037, -0.597253, 0.064332) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -243.463825
Potential:      +38.103205
External:        +0.000000
XC:             +74.683156
Entropy (-ST):   -2.665746
Local:           -3.538617
--------------------------
Free energy:   -136.881827
Extrapolated:  -135.548954

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48057    1.49142
  0   352     -0.47513    1.47052
  0   353     -0.44925    1.36386
  0   354     -0.43322    1.29240

  1   351     -0.41368    1.20073
  1   352     -0.39774    1.12316
  1   353     -0.38376    1.05385
  1   354     -0.37185    0.99432


Fermi level: -0.37298

No gap

Forces in eV/Ang:
  0 Pd   -0.02690    0.00466    0.21499
  1 Pd   -0.07080    0.03511    0.27906
  2 Au    0.08562   -0.00629   -0.09591
  3 Au    0.02391   -0.06130   -0.04521
  4 Pd   -0.01354    0.04533   -0.08259
  5 Pd   -0.01881    0.05543   -0.04787
  6 Pd    0.01850   -0.05574    0.09586
  7 Pd    0.06507    0.05517    0.05967
  8 Pd    0.03289   -0.01840   -0.10841
  9 Pd    0.01709   -0.02163   -0.13428
 10 Pd    0.01818    0.10608   -0.00713
 11 Pd   -0.01982   -0.00379    0.00351
 12 Pd   -0.05663    0.06081    0.01888
 13 Pd    0.00554   -0.01688    0.09509
 14 Pd   -0.04332   -0.01087    0.15129
 15 Pd   -0.00607    0.06276   -0.00688
 16 Pd    0.03683   -0.06255   -0.04074
 17 Pd    0.15423    0.02923    0.05617
 18 Pd    0.02826    0.01017    0.02472
 19 Pd    0.05788   -0.02050   -0.04975
 20 Au   -0.03578    0.13438    0.09389
 21 Pd   -0.07803    0.03018   -0.10195
 22 Au   -0.12982    0.11514   -0.06593
 23 Pd   -0.12646   -0.02386   -0.29171
 24 Pd   -0.03133    0.04272    0.24647
 25 Au    0.11441   -0.06292    0.01026
 26 Au    0.07380   -0.01648   -0.07516
 27 Pd   -0.01666   -0.06594    0.09637
 28 Au   -0.10843    0.08530   -0.12772
 29 Pd   -0.08388   -0.00845   -0.06553
 30 Pd   -0.06716   -0.00890    0.03643
 31 Pd    0.00078   -0.02520   -0.04089
 32 Pd    0.07736   -0.00182   -0.04727
 33 Pd    0.00558   -0.07486   -0.03143
 34 Pd   -0.07715   -0.01221   -0.06296
 35 Pd    0.02616   -0.04207    0.06437
 36 Pd    0.07511    0.00118    0.05064
 37 Pd   -0.05746    0.00182    0.03921
 38 Au   -0.04977    0.01468    0.04199
 39 Pd   -0.03494    0.04028    0.06303
 40 Pd    0.00021   -0.16112    0.10603
 41 Pd    0.04425    0.00427    0.00120
 42 Pd    0.01014   -0.07300    0.05319
 43 Au    0.04578   -0.04389    0.19611
 44 Pd    0.01509   -0.07626   -0.13224
 45 Pd    0.07062   -0.05782   -0.12496
 46 Pd    0.04619    0.10172   -0.32017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283097    0.003321   10.071432    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.056446    2.210607   10.083860    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631758    4.011148   10.766534    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799660    1.838624   10.755063    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293354    3.669966   11.610375    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.517613    1.479532   11.617169    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950166    3.312997   12.482255    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159734    1.122927   12.474825    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702999    2.927838   13.312131    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889337    0.735967   13.321419    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383125    2.571215   14.098627    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593580    0.376762   14.134692    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064158    2.211332   14.908923    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280895    0.026650   14.888787    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790861    1.846688   15.725679    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571545    4.023885   15.733228    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507484    1.486388   16.533090    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319688    3.654738   16.595728    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187230    1.126650   17.396550    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981495    3.304958   17.357923    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.848116    0.760572   18.245986    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688425    2.971014   18.164912    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577381    0.393139   19.025373    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.344521    2.557741   18.908657    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.850709    4.398575   10.068793    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.690224    6.597154    9.975936    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.158521    8.404313   10.755923    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397841    6.221226   10.845874    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.867193    8.064289   11.572839    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049227    5.830493   11.613738    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567748    7.714267   12.485097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741153    5.486544   12.485489    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290661    7.320748   13.279249    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495316    5.115529   13.285582    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962423    6.952576   14.113312    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196631    4.749302   14.105404    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652201    6.589295   14.886134    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861152    4.399135   14.914762    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.398821    6.214950   15.736815    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175223    8.441426   15.722168    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093408    5.822180   16.602647    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.868844    8.029488   16.522846    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751406    5.460857   17.402021    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577977    7.684675   17.476899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488642    5.093765   18.161982    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.306888    7.311932   18.166890    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981347    6.984546   18.911370    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:26:34  -137.671996  -1.98
iter:   2 20:27:29  -150.674180  -1.73  -2.09
iter:   3 20:28:25  -136.603252  -2.24  -1.71
iter:   4 20:29:21  -135.697473  -2.83  -2.32
iter:   5 20:30:32  -135.664875  -3.67  -2.86
iter:   6 20:31:46  -135.667026c -3.98  -2.95
iter:   7 20:33:04  -135.659390c -4.45  -2.92
iter:   8 20:34:17  -135.649748c -4.35  -3.05
iter:   9 20:35:35  -135.648120c -4.56  -3.22
iter:  10 20:36:51  -135.647887c -5.09  -3.39
iter:  11 20:38:05  -135.646971c -5.43  -3.44
iter:  12 20:39:23  -135.646258c -5.59  -3.50
iter:  13 20:40:36  -135.647148c -5.26  -3.59
iter:  14 20:41:54  -135.645894c -5.77  -3.60
iter:  15 20:43:09  -135.646020c -5.98  -3.78
iter:  16 20:44:25  -135.645918c -6.27  -3.78
iter:  17 20:45:46  -135.645848c -6.31  -3.89
iter:  18 20:47:07  -135.645640c -6.40  -3.88
iter:  19 20:48:27  -135.645734c -6.55  -4.05c
iter:  20 20:49:34  -135.645561c -6.43  -4.06c
iter:  21 20:50:43  -135.645679c -6.83  -4.18c
iter:  22 20:51:57  -135.645686c -6.87  -4.18c
iter:  23 20:53:13  -135.645611c -7.12  -4.36c
iter:  24 20:54:29  -135.645598c -7.36  -4.44c
iter:  25 20:55:46  -135.645619c -7.76c -4.54c

Converged after 25 iterations.

Dipole moment: (-158.765220, -0.465285, 0.059184) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -240.888256
Potential:      +35.780071
External:        +0.000000
XC:             +74.315700
Entropy (-ST):   -2.649427
Local:           -3.528420
--------------------------
Free energy:   -136.970332
Extrapolated:  -135.645619

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48831    1.48856
  0   352     -0.48182    1.46345
  0   353     -0.45472    1.35069
  0   354     -0.43984    1.28383

  1   351     -0.42363    1.20772
  1   352     -0.40501    1.11711
  1   353     -0.38970    1.04111
  1   354     -0.37850    0.98510


Fermi level: -0.38148

No gap

Forces in eV/Ang:
  0 Pd   -0.01401   -0.01859    0.11177
  1 Pd   -0.01790    0.00872    0.11808
  2 Au   -0.01857   -0.00945   -0.06544
  3 Au    0.01850    0.00473   -0.00645
  4 Pd   -0.03589    0.03690   -0.00876
  5 Pd   -0.06230    0.02361    0.00773
  6 Pd    0.07665   -0.05183    0.11213
  7 Pd    0.04725   -0.03528    0.12129
  8 Pd   -0.01104   -0.02260   -0.10803
  9 Pd    0.03032   -0.00430   -0.10950
 10 Pd    0.00888    0.05857    0.00327
 11 Pd   -0.03885   -0.01098   -0.06456
 12 Pd   -0.00172   -0.02501    0.04077
 13 Pd    0.01132   -0.05420    0.11174
 14 Pd   -0.02554   -0.05339    0.04401
 15 Pd    0.02355    0.01493   -0.06254
 16 Pd   -0.00862   -0.09385   -0.08676
 17 Pd    0.06463    0.05654   -0.04572
 18 Pd    0.01941   -0.06275    0.00017
 19 Pd    0.03160   -0.04755    0.03259
 20 Au   -0.00828    0.07699    0.06171
 21 Pd   -0.08550   -0.03635   -0.02022
 22 Au   -0.12107    0.08243   -0.07627
 23 Pd   -0.07086   -0.01011   -0.07649
 24 Pd    0.02170    0.02137    0.12505
 25 Au    0.06093   -0.05249    0.05749
 26 Au    0.03907   -0.00264   -0.03120
 27 Pd   -0.03135   -0.00784    0.03074
 28 Au    0.00285   -0.01990   -0.04675
 29 Pd   -0.02406    0.04332   -0.00806
 30 Pd   -0.08678   -0.03296    0.03871
 31 Pd    0.04249    0.04730   -0.02859
 32 Pd    0.00531    0.01260   -0.00258
 33 Pd   -0.00491   -0.00700   -0.01838
 34 Pd   -0.02101   -0.00090   -0.05849
 35 Pd   -0.04450    0.03551    0.03116
 36 Pd    0.04722    0.01096    0.08996
 37 Pd    0.02526    0.00816    0.00875
 38 Au   -0.01929    0.03471   -0.05741
 39 Pd    0.01302    0.01310    0.05025
 40 Pd   -0.04571   -0.06380   -0.04377
 41 Pd    0.05136    0.04214   -0.03214
 42 Pd    0.06679    0.02608   -0.00360
 43 Au   -0.00996   -0.00999    0.09868
 44 Pd    0.01421   -0.00451   -0.05043
 45 Pd    0.04268   -0.01522   -0.05165
 46 Pd    0.04221    0.09113   -0.10664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280898    0.001083   10.105034    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.049040    2.214657   10.121656    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638015    4.006023   10.745324    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804129    1.839595   10.741777    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289784    3.677424   11.602639    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.513340    1.486543   11.613762    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958196    3.306760   12.505582    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164727    1.122499   12.497698    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704020    2.923361   13.299835    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893257    0.735524   13.310177    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384758    2.583081   14.099336    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588191    0.376848   14.131456    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060886    2.210627   14.914250    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.282750    0.022724   14.902734    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785841    1.840786   15.733039    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572150    4.025912   15.722897    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510619    1.474486   16.514941    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339118    3.662278   16.596752    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192269    1.121918   17.400930    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988722    3.298472   17.359283    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.837770    0.779633   18.266449    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673499    2.972904   18.154992    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.554554    0.412580   19.014635    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324540    2.554476   18.873435    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849925    4.402793   10.104470    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.705767    6.588216    9.980743    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.162147    8.399356   10.738468    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395309    6.217514   10.856912    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865268    8.062931   11.551713    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039359    5.831271   11.606976    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553832    7.712404   12.496557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742817    5.491744   12.485327    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294421    7.321237   13.278438    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496365    5.110665   13.283681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955946    6.950484   14.106166    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193340    4.751618   14.112775    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658151    6.589829   14.895526    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862413    4.400771   14.916441    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.397852    6.217977   15.728671    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176145    8.446479   15.728538    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089388    5.802402   16.605976    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877108    8.030335   16.512025    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758858    5.457387   17.407225    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579624    7.680542   17.513755    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491622    5.085346   18.146350    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.319316    7.305634   18.152064    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990030    7.004329   18.871493    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:57:38  -136.060219  -2.12
iter:   2 20:58:54  -138.816125  -2.47  -2.48
iter:   3 21:00:11  -135.757628  -2.85  -2.02
iter:   4 21:01:28  -135.706561  -3.72  -2.82
iter:   5 21:02:44  -135.697721c -4.14  -3.00
iter:   6 21:04:01  -135.696317c -4.31  -3.11
iter:   7 21:05:18  -135.695069c -4.57  -3.18
iter:   8 21:06:28  -135.693648c -4.60  -3.28
iter:   9 21:07:25  -135.693436c -5.10  -3.47
iter:  10 21:08:22  -135.693457c -5.04  -3.55
iter:  11 21:09:20  -135.693067c -5.42  -3.62
iter:  12 21:10:18  -135.692053c -5.66  -3.63
iter:  13 21:11:27  -135.691979c -5.81  -3.90
iter:  14 21:12:48  -135.691645c -6.14  -3.98
iter:  15 21:14:09  -135.691707c -6.23  -4.12c
iter:  16 21:15:30  -135.691656c -6.45  -4.16c
iter:  17 21:16:51  -135.691726c -6.72  -4.27c
iter:  18 21:18:11  -135.691700c -6.89  -4.21c
iter:  19 21:19:32  -135.691750c -7.23  -4.38c
iter:  20 21:20:53  -135.691766c -7.11  -4.45c
iter:  21 21:22:14  -135.691816c -7.51c -4.54c

Converged after 21 iterations.

Dipole moment: (-158.235792, -0.010376, 0.055539) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -238.161191
Potential:      +33.449677
External:        +0.000000
XC:             +73.838272
Entropy (-ST):   -2.633591
Local:           -3.501779
--------------------------
Free energy:   -137.008612
Extrapolated:  -135.691816

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49472    1.48561
  0   352     -0.48462    1.44609
  0   353     -0.45808    1.33377
  0   354     -0.44577    1.27803

  1   351     -0.43318    1.21897
  1   352     -0.41217    1.11702
  1   353     -0.39534    1.03340
  1   354     -0.38384    0.97590


Fermi level: -0.38866

No gap

Forces in eV/Ang:
  0 Pd    0.00419   -0.00868    0.02832
  1 Pd    0.02851   -0.02039    0.00677
  2 Au   -0.03168   -0.00350   -0.02205
  3 Au   -0.00808   -0.01798    0.00394
  4 Pd   -0.01460   -0.00649    0.06700
  5 Pd   -0.02608   -0.01528    0.04828
  6 Pd    0.02582    0.01532    0.05708
  7 Pd   -0.01978   -0.06821    0.07596
  8 Pd   -0.01475    0.01144   -0.04550
  9 Pd    0.02181   -0.02996   -0.05259
 10 Pd    0.00272   -0.03194   -0.00709
 11 Pd   -0.01468   -0.01469   -0.09430
 12 Pd    0.03736   -0.03899    0.04906
 13 Pd   -0.01650   -0.05283    0.05675
 14 Pd    0.00972   -0.03432   -0.06144
 15 Pd    0.02453   -0.05312   -0.03736
 16 Pd   -0.02231   -0.02800   -0.04916
 17 Pd   -0.05808   -0.01868   -0.06010
 18 Pd   -0.03384   -0.05332   -0.00543
 19 Pd   -0.01456    0.00422    0.04465
 20 Au   -0.02431   -0.00878    0.03558
 21 Pd   -0.01422   -0.01674    0.00260
 22 Au   -0.05306    0.04160   -0.04863
 23 Pd   -0.00736   -0.00452    0.03985
 24 Pd    0.02006   -0.00320   -0.00664
 25 Au    0.01281   -0.02634    0.02914
 26 Au    0.01967    0.01776    0.01519
 27 Pd   -0.01898    0.03606   -0.01395
 28 Au    0.01874   -0.02720   -0.01092
 29 Pd    0.02454    0.03121    0.05007
 30 Pd   -0.02532   -0.01133    0.05098
 31 Pd    0.05274    0.04353    0.04127
 32 Pd   -0.03559    0.04623   -0.00586
 33 Pd   -0.04710    0.03188   -0.03945
 34 Pd    0.03053    0.01158   -0.02510
 35 Pd   -0.00773    0.02769   -0.05666
 36 Pd    0.00185    0.01567    0.06118
 37 Pd    0.05328    0.00589    0.00911
 38 Au   -0.02752    0.04587   -0.01560
 39 Pd    0.06693   -0.02341   -0.00041
 40 Pd    0.02224    0.05685   -0.10266
 41 Pd    0.00705    0.02961   -0.05955
 42 Pd    0.03591    0.05913   -0.04866
 43 Au   -0.01474    0.01376    0.03575
 44 Pd    0.01408    0.03535   -0.00823
 45 Pd   -0.00432    0.00623    0.00971
 46 Pd    0.02039    0.03459    0.04962

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280851   -0.000081   10.115977    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.050220    2.213461   10.131585    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636888    4.004555   10.738207    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804165    1.837219   10.738914    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287761    3.678223   11.607816    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.510223    1.486540   11.617873    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961920    3.307362   12.516402    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163489    1.115759   12.510088    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703043    2.923806   13.292652    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896278    0.731953   13.302244    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385454    2.582220   14.098595    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585737    0.375356   14.121161    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063874    2.206987   14.920501    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281203    0.016586   14.911385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785806    1.836310   15.728449    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574629    4.020732   15.717245    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509273    1.469523   16.506267    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337364    3.661303   16.591414    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.189576    1.115898   17.401523    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988750    3.298008   17.363685    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.832520    0.782961   18.274950    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669137    2.972257   18.152473    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.544146    0.421391   19.007337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.319171    2.553179   18.868581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.851405    4.403433   10.112040    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710785    6.583492    9.984324    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165208    8.400118   10.736034    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392938    6.220268   10.858209    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.865976    8.060591   11.545315    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039517    5.834222   11.610612    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548568    7.711130   12.504595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748469    5.496880   12.489992    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291864    7.326318   13.277240    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491453    5.112603   13.278846    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957556    6.951215   14.102078    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192611    4.754360   14.108186    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659637    6.591551   14.903588    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867802    4.401696   14.918040    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.394423    6.223403   15.726284    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183357    8.445150   15.729718    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091647    5.803868   16.596788    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879381    8.033249   16.503391    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763658    5.462213   17.403462    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578881    7.680924   17.526307    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493789    5.086816   18.141519    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.321613    7.304642   18.149502    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.994043    7.012190   18.866885    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:24:11  -135.927623  -2.78
iter:   2 21:25:32  -136.241077  -2.96  -2.57
iter:   3 21:26:52  -136.109386c -3.22  -2.39
iter:   4 21:28:13  -135.721316  -3.81  -2.44
iter:   5 21:29:35  -135.712389  -4.77  -3.11
iter:   6 21:30:53  -135.708827c -4.85  -3.25
iter:   7 21:32:09  -135.708304c -5.14  -3.44
iter:   8 21:33:25  -135.708192c -5.25  -3.58
iter:   9 21:34:42  -135.708176c -5.81  -3.75
iter:  10 21:35:58  -135.708155c -5.94  -3.83
iter:  11 21:37:13  -135.708044c -6.06  -3.96
iter:  12 21:38:30  -135.708395c -6.19  -4.06c
iter:  13 21:39:47  -135.708035c -6.41  -3.87
iter:  14 21:41:03  -135.707806c -6.83  -4.24c
iter:  15 21:42:19  -135.707801c -6.96  -4.36c
iter:  16 21:43:36  -135.707767c -7.12  -4.48c
iter:  17 21:44:53  -135.707750c -7.37  -4.56c
iter:  18 21:46:09  -135.707771c -7.54c -4.63c

Converged after 18 iterations.

Dipole moment: (-157.826333, 0.263044, 0.053448) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -236.716852
Potential:      +32.186264
External:        +0.000000
XC:             +73.635228
Entropy (-ST):   -2.632050
Local:           -3.496387
--------------------------
Free energy:   -137.023796
Extrapolated:  -135.707771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49641    1.48673
  0   352     -0.48557    1.44431
  0   353     -0.45889    1.33119
  0   354     -0.44645    1.27471

  1   351     -0.43569    1.22431
  1   352     -0.41389    1.11862
  1   353     -0.39638    1.03162
  1   354     -0.38435    0.97147


Fermi level: -0.39006

No gap

Forces in eV/Ang:
  0 Pd    0.00600    0.00442    0.03118
  1 Pd    0.01471   -0.01334    0.03256
  2 Au   -0.01124   -0.02065    0.00032
  3 Au   -0.00640    0.00267    0.00626
  4 Pd   -0.00376   -0.01800    0.05720
  5 Pd   -0.00671   -0.00994    0.02875
  6 Pd    0.00698    0.00521    0.01781
  7 Pd   -0.01017   -0.02563    0.04053
  8 Pd   -0.00651    0.01294   -0.02865
  9 Pd    0.00454   -0.01491   -0.02539
 10 Pd    0.00573   -0.02601   -0.00514
 11 Pd   -0.00575   -0.00390   -0.05777
 12 Pd    0.02787   -0.02537    0.03604
 13 Pd   -0.01216   -0.02311    0.04605
 14 Pd    0.00620   -0.01470   -0.03516
 15 Pd    0.02190   -0.03511   -0.01805
 16 Pd   -0.02285   -0.01208   -0.02054
 17 Pd   -0.04502   -0.01113   -0.04840
 18 Pd   -0.02814   -0.02529   -0.00436
 19 Pd   -0.02379    0.02038    0.01852
 20 Au   -0.04103   -0.01628   -0.00001
 21 Pd   -0.00366    0.01739   -0.02718
 22 Au   -0.01950    0.02050   -0.03341
 23 Pd    0.00068    0.00269    0.01884
 24 Pd    0.00805   -0.01155    0.01081
 25 Au   -0.00532   -0.00435    0.01995
 26 Au   -0.00600    0.00969    0.01947
 27 Pd    0.00655    0.02121    0.00147
 28 Au    0.02821   -0.02961   -0.01295
 29 Pd    0.02298    0.01251    0.04390
 30 Pd   -0.00870   -0.00415    0.02772
 31 Pd    0.02444    0.01683    0.02736
 32 Pd   -0.02264    0.02098    0.00602
 33 Pd   -0.02299    0.01835   -0.01145
 34 Pd    0.02230    0.00409   -0.02688
 35 Pd   -0.01449    0.01923   -0.01803
 36 Pd    0.00180    0.00354    0.04504
 37 Pd    0.03290   -0.00610    0.02078
 38 Au    0.00140    0.00032   -0.01083
 39 Pd    0.04407   -0.01640    0.00050
 40 Pd    0.01775    0.04938   -0.06899
 41 Pd   -0.00484    0.02845   -0.02163
 42 Pd    0.01522    0.03389   -0.03973
 43 Au   -0.02303    0.02404    0.02856
 44 Pd    0.01159    0.00708   -0.01133
 45 Pd    0.01160    0.00334    0.00631
 46 Pd    0.00806    0.01469    0.02050

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280788   -0.001642   10.130658    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051803    2.211855   10.144906    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.635377    4.002586   10.728659    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804213    1.834031   10.735073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285047    3.679294   11.614762    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506042    1.486535   11.623388    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966917    3.308170   12.530918    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161828    1.106716   12.526710    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701732    2.924404   13.283015    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900332    0.727163   13.291603    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386387    2.581065   14.097601    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.582445    0.373354   14.107350    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067882    2.202105   14.928887    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279127    0.008353   14.922991    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785759    1.830305   15.722292    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577956    4.013783   15.709661    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507467    1.462865   16.494631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335012    3.659994   16.584253    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185963    1.107822   17.402319    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988788    3.297385   17.369591    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.825478    0.787427   18.286354    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663284    2.971388   18.149094    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.530182    0.433211   18.997547    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311967    2.551438   18.862070    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853390    4.404293   10.122195    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.717516    6.577155    9.989128    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.169315    8.401140   10.732770    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389756    6.223964   10.859950    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.866924    8.057453   11.536731    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.039729    5.838181   11.615489    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541506    7.709421   12.515378    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756051    5.503769   12.496251    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288433    7.333134   13.275633    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484864    5.115204   13.272358    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959716    6.952195   14.096593    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191632    4.758038   14.102029    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661629    6.593861   14.914405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875032    4.402937   14.920186    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389822    6.230683   15.723082    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.193032    8.443368   15.731302    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094678    5.805834   16.584463    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882430    8.037157   16.491807    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770097    5.468688   17.398415    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577885    7.681435   17.543146    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496698    5.088787   18.135037    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.324696    7.303311   18.146065    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.999427    7.022735   18.860704    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:47:59  -136.478713  -2.50
iter:   2 21:49:15  -141.099994  -2.27  -2.33
iter:   3 21:50:31  -135.849178  -2.67  -1.90
iter:   4 21:51:47  -135.739412  -3.92  -2.70
iter:   5 21:53:03  -135.731311c -4.59  -3.00
iter:   6 21:54:20  -135.721590c -4.68  -3.07
iter:   7 21:55:34  -135.716595c -4.76  -3.19
iter:   8 21:56:50  -135.715465c -4.83  -3.35
iter:   9 21:58:06  -135.715258c -5.25  -3.55
iter:  10 21:59:23  -135.715440c -5.78  -3.66
iter:  11 22:00:39  -135.715191c -5.73  -3.69
iter:  12 22:01:53  -135.714971c -5.97  -3.78
iter:  13 22:03:07  -135.714915c -6.01  -3.91
iter:  14 22:04:26  -135.714657c -6.21  -4.06c
iter:  15 22:05:44  -135.714610c -6.48  -4.25c
iter:  16 22:06:47  -135.714521c -6.85  -4.35c
iter:  17 22:07:44  -135.714554c -6.93  -4.33c
iter:  18 22:08:42  -135.714562c -7.43c -4.44c

Converged after 18 iterations.

Dipole moment: (-157.202282, 0.642863, 0.052992) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -235.263792
Potential:      +30.957192
External:        +0.000000
XC:             +73.383314
Entropy (-ST):   -2.629455
Local:           -3.476548
--------------------------
Free energy:   -137.029289
Extrapolated:  -135.714562

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49937    1.48840
  0   352     -0.48717    1.44056
  0   353     -0.46057    1.32743
  0   354     -0.44827    1.27146

  1   351     -0.43954    1.23058
  1   352     -0.41699    1.12143
  1   353     -0.39859    1.03003
  1   354     -0.38559    0.96504


Fermi level: -0.39258

No gap

Forces in eV/Ang:
  0 Pd    0.00679    0.02053    0.01197
  1 Pd   -0.00371    0.00007    0.04157
  2 Au    0.02219   -0.04108    0.01974
  3 Au    0.00159    0.02363   -0.00420
  4 Pd    0.01600   -0.03357    0.03153
  5 Pd    0.02745   -0.00338   -0.00719
  6 Pd   -0.02858   -0.00357   -0.05070
  7 Pd   -0.00363    0.03841   -0.02696
  8 Pd    0.00485    0.01315    0.00918
  9 Pd   -0.02209    0.01055    0.02224
 10 Pd    0.00842   -0.02447   -0.00751
 11 Pd    0.01133    0.01493   -0.00019
 12 Pd    0.00934   -0.00302    0.00394
 13 Pd   -0.00769    0.02674    0.00682
 14 Pd    0.00698    0.02592   -0.01788
 15 Pd    0.01389   -0.00684    0.01080
 16 Pd   -0.01885    0.01967    0.02772
 17 Pd   -0.02610   -0.00527   -0.02801
 18 Pd   -0.01667    0.02272    0.00274
 19 Pd   -0.04073    0.04698   -0.01757
 20 Au   -0.06677   -0.01642   -0.03835
 21 Pd    0.01633    0.06781   -0.05507
 22 Au    0.03005   -0.00735   -0.00884
 23 Pd    0.02066    0.01538    0.00386
 24 Pd   -0.01273   -0.01951    0.00761
 25 Au   -0.02873    0.02510   -0.00478
 26 Au   -0.03661   -0.00990    0.01417
 27 Pd    0.04738   -0.00095    0.00730
 28 Au    0.03853   -0.03145   -0.02740
 29 Pd    0.01758   -0.01852    0.02013
 30 Pd    0.03011    0.00856   -0.01140
 31 Pd   -0.02406   -0.02409    0.00833
 32 Pd   -0.00694   -0.02132    0.02094
 33 Pd    0.01639    0.00374    0.03197
 34 Pd    0.01621   -0.00715   -0.02063
 35 Pd   -0.02224    0.00345    0.02846
 36 Pd   -0.00562   -0.01375    0.00290
 37 Pd    0.00149   -0.01885    0.02813
 38 Au    0.04388   -0.06445   -0.00788
 39 Pd   -0.00102   -0.01086   -0.01932
 40 Pd    0.01379    0.03620   -0.01878
 41 Pd   -0.01669    0.01308    0.03009
 42 Pd   -0.02083   -0.00964   -0.01596
 43 Au   -0.03042    0.03435    0.02336
 44 Pd    0.00416   -0.02206    0.00026
 45 Pd    0.01463   -0.00606    0.01699
 46 Pd   -0.01043   -0.03376   -0.00290

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281364    0.000142   10.129474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.051866    2.211659   10.146008    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.636554    3.999609   10.731850    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.804151    1.835950   10.736080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286373    3.676204   11.617748    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.508105    1.485912   11.622982    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964515    3.307745   12.525340    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.161767    1.109926   12.523154    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701995    2.925644   13.283812    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898353    0.728147   13.293346    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387040    2.578730   14.096952    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583541    0.374514   14.107292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068760    2.201878   14.928948    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278501    0.010550   14.923323    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786473    1.832598   15.721048    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579242    4.013516   15.711095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505570    1.464679   16.498069    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331944    3.659562   16.581542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184438    1.109707   17.402109    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985109    3.301398   17.368105    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.821010    0.785119   18.281572    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.665188    2.976509   18.145172    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.533776    0.431431   18.997154    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.314905    2.552955   18.864802    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852556    4.402533   10.120792    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714238    6.579621    9.988815    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.166367    8.400739   10.735375    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393673    6.223938   10.859913    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.870160    8.054966   11.536098    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041781    5.836952   11.617520    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544502    7.709957   12.513433    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754160    5.501530   12.496335    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287773    7.331238   13.277403    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486279    5.115721   13.275150    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.961284    6.951752   14.094926    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189633    4.758335   14.104344    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661207    6.592719   14.914554    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875009    4.401248   14.922491    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393411    6.225193   15.722740    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.192648    8.442218   15.729712    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095593    5.809796   16.582563    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880792    8.038586   16.495435    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768222    5.468235   17.396734    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575149    7.684532   17.542305    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496850    5.087563   18.136023    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325186    7.303207   18.148276    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.998086    7.018824   18.862916    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.975931    0.000000    0.000000    42     0.1655
  2. axis:    yes    7.180745    8.794580    0.000000    54     0.1629
  3. axis:    no     0.000000    0.000000   29.013253   135     0.2149

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

Effective grid spacing dv^(1/3) = 0.1956

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:10:06  -135.747793  -3.48
iter:   2 22:11:04  -135.805561  -3.84  -3.01
iter:   3 22:12:02  -135.754011c -4.08  -2.76
iter:   4 22:13:16  -135.718026c -4.88  -2.96
iter:   5 22:14:36  -135.717485c -5.43  -3.61
iter:   6 22:15:56  -135.717607c -5.66  -3.69
iter:   7 22:17:16  -135.717368c -5.81  -3.82
iter:   8 22:18:37  -135.717401c -6.08  -3.92
iter:   9 22:19:58  -135.717494c -6.42  -4.06c
iter:  10 22:21:20  -135.717283c -6.63  -4.05c
iter:  11 22:22:42  -135.717263c -6.82  -4.15c
iter:  12 22:24:03  -135.717284c -6.86  -4.28c
iter:  13 22:25:25  -135.717226c -7.13  -4.39c
iter:  14 22:26:46  -135.717307c -7.33  -4.50c
iter:  15 22:28:07  -135.717348c -7.47c -4.57c

Converged after 15 iterations.

Dipole moment: (-157.442122, 0.466754, 0.055905) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -235.102371
Potential:      +30.839540
External:        +0.000000
XC:             +73.375900
Entropy (-ST):   -2.631305
Local:           -3.514764
--------------------------
Free energy:   -137.033001
Extrapolated:  -135.717348

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49886    1.48861
  0   352     -0.48723    1.44313
  0   353     -0.46025    1.32855
  0   354     -0.44788    1.27227

  1   351     -0.43860    1.22883
  1   352     -0.41649    1.12180
  1   353     -0.39818    1.03085
  1   354     -0.38509    0.96541


Fermi level: -0.39201

No gap

Forces in eV/Ang:
  0 Pd    0.00044    0.00355    0.00200
  1 Pd    0.00298   -0.00450    0.01007
  2 Au    0.02075    0.00710    0.00201
  3 Au    0.00601   -0.02124   -0.00461
  4 Pd   -0.00007    0.00091    0.02084
  5 Pd    0.00159   -0.01086   -0.00529
  6 Pd   -0.00492    0.00612    0.01250
  7 Pd   -0.00018    0.00037    0.01837
  8 Pd   -0.00125    0.00242    0.00355
  9 Pd    0.00217   -0.00100    0.00036
 10 Pd   -0.00235   -0.02034   -0.00028
 11 Pd   -0.00055   -0.00130   -0.00496
 12 Pd    0.00596   -0.00231   -0.00340
 13 Pd   -0.00229   -0.00714    0.00873
 14 Pd   -0.00038    0.00574   -0.01953
 15 Pd    0.00904   -0.00030   -0.01704
 16 Pd   -0.01235    0.00957   -0.00218
 17 Pd   -0.00622   -0.01318   -0.01901
 18 Pd   -0.01663    0.00882   -0.00266
 19 Pd   -0.02630    0.02089   -0.00231
 20 Au   -0.00813    0.01075   -0.01900
 21 Pd   -0.00874    0.00893   -0.02402
 22 Au   -0.02200    0.01845   -0.00024
 23 Pd    0.00629    0.01358   -0.00213
 24 Pd    0.00080   -0.00620   -0.00321
 25 Au    0.00715   -0.00842   -0.00361
 26 Au    0.00996   -0.00654    0.01116
 27 Pd    0.00742   -0.01738   -0.00144
 28 Au   -0.00496    0.00892   -0.02495
 29 Pd    0.00346   -0.00527    0.01180
 30 Pd    0.01736   -0.00491    0.01292
 31 Pd    0.00333   -0.01766    0.01348
 32 Pd   -0.00578    0.00061    0.01257
 33 Pd   -0.00303    0.00286    0.00224
 34 Pd    0.02095    0.00793   -0.01288
 35 Pd    0.01393   -0.01302    0.00110
 36 Pd    0.00574    0.00491   -0.00051
 37 Pd   -0.00343   -0.01008   -0.01023
 38 Au    0.00177    0.00159    0.02363
 39 Pd   -0.00952   -0.00988   -0.02311
 40 Pd    0.00898    0.02189   -0.02141
 41 Pd   -0.00959    0.01344   -0.00742
 42 Pd   -0.00419    0.00960   -0.00995
 43 Au    0.01460   -0.01002    0.00551
 44 Pd    0.00207    0.01622   -0.00441
 45 Pd   -0.01760   -0.01442   -0.00251
 46 Pd   -0.00430   -0.00983   -0.00463

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.575    36.575   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    150.189   150.189   1.3% ||
Hamiltonian:                                21.269     0.115   0.0% |
 Atomic:                                     3.066     2.043   0.0% |
  XC Correction:                             1.023     1.023   0.0% |
 Calculate atomic Hamiltonians:             12.642    12.642   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.067     0.067   0.0% |
 XC 3D grid:                                 5.366     5.366   0.0% |
LCAO initialization:                       120.676     0.390   0.0% |
 LCAO eigensolver:                           6.776     0.003   0.0% |
  Calculate projections:                     0.059     0.059   0.0% |
  DenseAtomicCorrection:                     0.044     0.044   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.457     0.457   0.0% |
  Potential matrix:                          6.149     6.149   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             112.030   112.030   0.9% |
 Set positions (LCAO WFS):                   1.480     0.300   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.846     0.846   0.0% |
  ST tci:                                    0.266     0.266   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.686     0.686   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               11617.079   984.051   8.2% |--|
 Davidson:                                9171.841  1713.704  14.3% |-----|
  Apply H:                                 958.994   941.071   7.8% |--|
   HMM T:                                   17.924    17.924   0.1% |
  Subspace diag:                          1547.099     0.047   0.0% |
   calc_h_matrix:                         1145.831   246.420   2.1% ||
    Apply H:                               899.410   880.582   7.3% |--|
     HMM T:                                 18.828    18.828   0.2% |
   diagonalize:                             29.431    29.431   0.2% |
   rotate_psi:                             371.791   371.791   3.1% ||
  calc. matrices:                         3309.844  1439.211  12.0% |----|
   Apply H:                               1870.633  1833.615  15.3% |-----|
    HMM T:                                  37.018    37.018   0.3% |
  diagonalize:                             920.456   920.456   7.7% |--|
  rotate_psi:                              721.744   721.744   6.0% |-|
 Density:                                  927.808     0.010   0.0% |
  Atomic density matrices:                   2.278     2.278   0.0% |
  Mix:                                     371.551   371.551   3.1% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          553.827   553.818   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              501.586     2.669   0.0% |
  Atomic:                                   80.240    58.972   0.5% |
   XC Correction:                           21.268    21.268   0.2% |
  Calculate atomic Hamiltonians:           298.148   298.148   2.5% ||
  Communicate:                               0.602     0.602   0.0% |
  Poisson:                                   1.345     1.345   0.0% |
  XC 3D grid:                              118.582   118.582   1.0% |
 Orthonormalize:                            31.793     0.003   0.0% |
  calc_s_matrix:                             5.307     5.307   0.0% |
  inverse-cholesky:                          0.551     0.551   0.0% |
  projections:                              17.714    17.714   0.1% |
  rotate_psi_s:                              8.218     8.218   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      50.972    50.972   0.4% |
-------------------------------------------------------------------
Total:                                             11997.499 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 22:28:32 2023
