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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 15:53:43 2023
Arch:   x86_64
Pid:    77469
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: -10381091.531122

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: 222.85 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     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 Au     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 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     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 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     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 Pd     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 Au    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 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     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 Pd    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     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 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 15:56:52  -177.615792
iter:   2 15:57:45  -165.265533  -1.33  -1.21
iter:   3 15:58:39  -156.253791  -1.42  -1.27
iter:   4 15:59:32  -143.610118  -0.66  -1.34
iter:   5 16:00:25  -153.660391  -1.56  -1.71
iter:   6 16:01:19  -140.264634  -1.98  -1.64
iter:   7 16:02:21  -138.483569  -2.21  -1.84
iter:   8 16:03:17  -137.839637  -2.22  -1.95
iter:   9 16:04:28  -137.676594  -2.43  -2.09
iter:  10 16:05:39  -137.690531c -3.07  -2.19
iter:  11 16:06:51  -137.355406c -2.97  -2.21
iter:  12 16:08:02  -137.412317c -3.12  -2.29
iter:  13 16:09:14  -137.286763c -3.34  -2.36
iter:  14 16:10:26  -137.210656c -3.74  -2.40
iter:  15 16:11:36  -137.183223c -3.39  -2.59
iter:  16 16:12:46  -137.180247c -4.08  -2.84
iter:  17 16:13:56  -137.179000c -4.41  -2.96
iter:  18 16:15:06  -137.212481c -4.44  -3.05
iter:  19 16:16:16  -137.178030c -4.59  -2.87
iter:  20 16:17:26  -137.175651c -5.15  -3.16
iter:  21 16:18:36  -137.173086c -4.92  -3.33
iter:  22 16:19:46  -137.172302c -5.13  -3.50
iter:  23 16:20:56  -137.172409c -5.88  -3.70
iter:  24 16:22:06  -137.172728c -6.01  -3.77
iter:  25 16:23:15  -137.172773c -6.31  -3.82
iter:  26 16:24:17  -137.172733c -6.22  -3.81
iter:  27 16:25:19  -137.172580c -7.05  -4.05c
iter:  28 16:26:22  -137.172645c -6.63  -4.11c
iter:  29 16:27:24  -137.172610c -6.86  -4.17c
iter:  30 16:28:29  -137.172636c -7.28  -4.33c
iter:  31 16:29:38  -137.172654c -7.34  -4.37c
iter:  32 16:30:56  -137.172624c -7.36  -4.26c
iter:  33 16:32:13  -137.172599c -7.18  -4.61c
iter:  34 16:33:30  -137.172621c -8.12c -4.78c

Converged after 34 iterations.

Dipole moment: (-158.953208, -2.174789, -0.006797) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -220.894531
Potential:      +20.143647
External:        +0.000000
XC:             +68.346562
Entropy (-ST):   -2.593142
Local:           -3.471729
--------------------------
Free energy:   -138.469192
Extrapolated:  -137.172621

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40508    1.52031
  0   358     -0.38132    1.42841
  0   359     -0.36154    1.34438
  0   360     -0.34108    1.25128

  1   357     -0.34143    1.25290
  1   358     -0.31348    1.11823
  1   359     -0.30657    1.08404
  1   360     -0.27965    0.94964


Fermi level: -0.28973

No gap

Forces in eV/Ang:
  0 Pd   -0.02620   -0.13011    0.42922
  1 Au   -0.01624   -0.00135   -0.06298
  2 Pd    0.04402   -0.05928    0.03216
  3 Pd    0.20141    0.01102    0.02406
  4 Pd   -0.15026    0.12987   -0.48249
  5 Pd   -0.09595   -0.04850   -0.36391
  6 Pd   -0.01653    0.09049   -0.42953
  7 Pd   -0.26186   -0.20338   -0.23193
  8 Pd    0.13933   -0.19219   -0.27335
  9 Au    0.20391   -0.18364   -0.13258
 10 Au   -0.24146   -0.27489   -0.16981
 11 Pd    0.07530   -0.14825    0.12452
 12 Au   -0.00632   -0.32856    0.23062
 13 Pd   -0.06564   -0.29951   -0.02716
 14 Pd    0.15229   -0.14184    0.08494
 15 Au    0.00500    0.11852    0.22741
 16 Pd    0.00199   -0.36918    0.13564
 17 Pd    0.17876    0.11029    0.38877
 18 Pd   -0.03204   -0.16599    0.30762
 19 Pd    0.02043    0.10312    0.48751
 20 Au   -0.07447    0.07990    0.37494
 21 Pd   -0.09611    0.03679    0.02217
 22 Pd    0.01013   -0.04721   -0.38625
 23 Au   -0.00593   -0.01265    0.04527
 24 Pd    0.05430   -0.02727    0.29137
 25 Pd    0.14412    0.01915    0.36085
 26 Pd   -0.00332   -0.22441    0.03762
 27 Pd   -0.00342    0.07494    0.10864
 28 Pd    0.02467    0.09195   -0.37650
 29 Pd   -0.16732    0.13777   -0.44338
 30 Pd    0.05683    0.14028   -0.08841
 31 Au    0.03903    0.13485   -0.36193
 32 Pd   -0.11427   -0.04959   -0.04137
 33 Pd    0.06178    0.17784   -0.20182
 34 Pd   -0.00321    0.22746    0.16962
 35 Au   -0.16133    0.44666   -0.09269
 36 Pd    0.10599    0.36568    0.04349
 37 Au    0.07710    0.12176    0.19003
 38 Pd   -0.03608    0.29569    0.08907
 39 Pd   -0.12026   -0.24022    0.02755
 40 Pd   -0.01484    0.10035    0.33867
 41 Pd    0.19220   -0.14316   -0.03402
 42 Pd   -0.02599    0.13594    0.46472
 43 Pd    0.03335   -0.02697    0.21694
 44 Pd    0.00983    0.22630   -0.05201
 45 Pd   -0.07182   -0.15456   -0.12818
 46 Pd    0.01615    0.14531   -0.43692
 47 Pd   -0.03482   -0.05081   -0.44876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278266   -0.013011   10.042922    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074448    2.198510    9.993702    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592509    4.024921   10.822602    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813062    1.833307   10.821793    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265860    3.677395   11.590524    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476105    1.460913   11.602382    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972012    3.307016   12.415206    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152293    1.078985   12.434967    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704447    2.912308   13.250211    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915719    0.714518   13.264289    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.359147    2.537597   14.079952    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595637    0.351616   14.109386    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075440    2.165789   14.939382    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274322   -0.029951   14.913604    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.808150    1.818020   15.744200    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588607    4.042701   15.758447    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485899    1.428846   16.568657    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298762    3.675437   16.593970    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175275    1.082723   17.405242    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975708    3.308280   17.423231    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887881    0.740871   18.231360    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680902    2.935205   18.196083    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589119    0.361720   18.974628    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.382700    2.563821   19.017780    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876688    4.394563   10.029137    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680856    6.597850   10.036085    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178147    8.405698   10.823148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382951    6.236988   10.830251    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873725    8.070893   11.601123    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059340    5.876830   11.594435    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569721    7.709285   12.449318    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.772755    5.510098   12.421967    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269459    7.323858   13.273410    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491877    5.147956   13.257365    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973344    6.985122   14.113895    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162346    4.808397   14.087664    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677043    6.632503   14.920669    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878968    4.409466   14.935323    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379685    6.259064   15.744613    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166453    8.404117   15.738461    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.074588    5.873089   16.588960    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890479    8.047382   16.551691    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766253    5.510206   17.420952    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.567372    7.692560   17.396174    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486682    5.152801   18.188665    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273704    7.313360   18.181048    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180094    4.778262   18.969561    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970183    6.957295   18.968376    ( 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 16:35:20  -145.947479  -1.27
iter:   2 16:36:37  -140.662248  -1.62  -1.81
iter:   3 16:37:53  -142.483973  -2.17  -2.04
iter:   4 16:39:09  -138.767229  -2.53  -1.91
iter:   5 16:40:25  -138.012697  -2.94  -2.17
iter:   6 16:41:41  -137.610871  -3.12  -2.36
iter:   7 16:42:58  -137.538383  -3.49  -2.62
iter:   8 16:44:15  -137.517679c -3.63  -2.75
iter:   9 16:45:28  -137.511735c -3.91  -2.85
iter:  10 16:46:32  -137.507505c -4.58  -2.94
iter:  11 16:47:43  -137.507189c -4.46  -3.01
iter:  12 16:48:52  -137.509427c -4.55  -3.11
iter:  13 16:50:03  -137.502112c -4.83  -3.13
iter:  14 16:51:13  -137.501445c -5.29  -3.35
iter:  15 16:52:23  -137.501478c -5.23  -3.44
iter:  16 16:53:33  -137.501277c -5.41  -3.53
iter:  17 16:54:43  -137.500024c -5.38  -3.54
iter:  18 16:55:53  -137.500189c -5.80  -3.84
iter:  19 16:57:03  -137.499775c -6.21  -3.82
iter:  20 16:58:12  -137.499750c -6.54  -3.99
iter:  21 16:59:22  -137.499791c -6.40  -4.07c
iter:  22 17:00:34  -137.499694c -6.63  -4.18c
iter:  23 17:01:44  -137.499752c -6.89  -4.16c
iter:  24 17:02:55  -137.499745c -7.22  -4.31c
iter:  25 17:04:06  -137.499727c -7.24  -4.37c
iter:  26 17:05:17  -137.499749c -7.27  -4.40c
iter:  27 17:06:28  -137.499771c -7.40c -4.58c

Converged after 27 iterations.

Dipole moment: (-158.282352, -0.446263, -0.008710) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -228.083293
Potential:      +26.299965
External:        +0.000000
XC:             +69.019077
Entropy (-ST):   -2.589661
Local:           -3.440688
--------------------------
Free energy:   -138.794602
Extrapolated:  -137.499771

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41108    1.51910
  0   358     -0.38486    1.41696
  0   359     -0.36463    1.33002
  0   360     -0.34371    1.23384

  1   357     -0.34532    1.24144
  1   358     -0.31657    1.10221
  1   359     -0.30520    1.04565
  1   360     -0.28838    0.96161


Fermi level: -0.29606

No gap

Forces in eV/Ang:
  0 Pd   -0.00528   -0.08056    0.13831
  1 Au    0.01750   -0.08787   -0.08071
  2 Pd    0.06302   -0.04947   -0.05579
  3 Pd    0.04626   -0.04095   -0.09554
  4 Pd   -0.06052    0.03322   -0.23148
  5 Pd   -0.05508   -0.03269   -0.28351
  6 Pd   -0.12599    0.02402    0.08110
  7 Pd   -0.00727    0.05964    0.00390
  8 Pd   -0.02222    0.02644   -0.01101
  9 Au   -0.04636    0.02869   -0.03670
 10 Au    0.08099    0.04510    0.01423
 11 Pd    0.01235   -0.07397   -0.04371
 12 Au   -0.03341    0.03866   -0.01917
 13 Pd    0.01921   -0.03167    0.00886
 14 Pd    0.01564   -0.07384    0.04756
 15 Au    0.09157    0.04401   -0.01739
 16 Pd    0.10859   -0.05353    0.00360
 17 Pd    0.04912   -0.04388   -0.07363
 18 Pd   -0.00131   -0.11157    0.21406
 19 Pd    0.06755    0.00191    0.24438
 20 Au   -0.08139    0.01876    0.16686
 21 Pd   -0.01970    0.04180    0.05081
 22 Pd   -0.01533   -0.03799   -0.19207
 23 Au   -0.05802    0.02776    0.04289
 24 Pd    0.04365   -0.03746    0.02963
 25 Pd    0.13885    0.02824    0.09108
 26 Pd    0.02008   -0.03967   -0.02866
 27 Pd    0.00194    0.01708   -0.01130
 28 Pd    0.01047    0.04487   -0.24965
 29 Pd   -0.04645    0.07604   -0.23305
 30 Pd   -0.08613    0.06426    0.06189
 31 Au   -0.09140    0.08473    0.20470
 32 Pd   -0.02502    0.10891   -0.03841
 33 Pd   -0.07264   -0.00120    0.02004
 34 Pd    0.06238   -0.01248   -0.00583
 35 Au    0.03158   -0.11846    0.00398
 36 Pd    0.02451   -0.01536   -0.02580
 37 Au   -0.03615    0.00987   -0.01427
 38 Pd   -0.04902    0.01295    0.01844
 39 Pd    0.02456   -0.03985    0.07317
 40 Pd    0.05284   -0.01046   -0.05470
 41 Pd   -0.00557   -0.05644   -0.01872
 42 Pd    0.05076    0.03586    0.28618
 43 Pd    0.04373   -0.05004    0.21212
 44 Pd   -0.03678    0.09148    0.04847
 45 Pd   -0.05383    0.01131    0.02032
 46 Pd   -0.01709    0.09334   -0.08566
 47 Pd   -0.02526    0.03040   -0.17991

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277025   -0.025925   10.069677    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076263    2.187554    9.982264    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601325    4.017451   10.816381    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823298    1.828460   10.810448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.254989    3.684416   11.550998    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467120    1.455768   11.559027    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955977    3.312017   12.415728    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145559    1.081873   12.430289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704786    2.911317   13.242756    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914494    0.713997   13.256773    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363842    2.537085   14.077940    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598850    0.339118   14.106723    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.071145    2.163282   14.942133    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275249   -0.040556   14.914101    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813485    1.805681   15.752006    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600104    4.050812   15.761347    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499446    1.413971   16.572125    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308850    3.672437   16.593470    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174398    1.065153   17.438709    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984563    3.310813   17.464473    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.876102    0.744983   18.260455    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676313    2.941222   18.202895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587439    0.355945   18.942145    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.375353    2.566991   19.024121    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883325    4.389297   10.039308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701330    6.601789   10.055445    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180571    8.395769   10.820422    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383116    6.240781   10.831265    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875576    8.078519   11.561698    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049839    5.889353   11.555585    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560276    7.720399   12.455046    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762258    5.523636   12.439363    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263804    7.336296   13.267713    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484220    5.151766   13.255364    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981030    6.988634   14.116947    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162682    4.803611   14.086096    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682450    6.638735   14.918429    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876190    4.413405   14.937779    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372786    6.267257   15.748889    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166829    8.393813   15.748173    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080828    5.874022   16.589699    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894065    8.037177   16.548606    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771987    5.517692   17.466883    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573553    7.685738   17.427380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482328    5.169215   18.193534    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265411    7.311325   18.180720    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178328    4.793104   18.949182    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966267    6.959943   18.936014    ( 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 17:08:24  -140.163438  -1.80
iter:   2 17:09:36  -142.247347  -1.97  -2.05
iter:   3 17:10:47  -141.732412  -2.22  -1.98
iter:   4 17:11:57  -137.738057  -2.93  -1.99
iter:   5 17:12:56  -137.657393  -3.30  -2.70
iter:   6 17:13:59  -137.622785c -4.00  -2.74
iter:   7 17:15:03  -137.610535c -4.23  -2.89
iter:   8 17:16:07  -137.605743c -4.08  -3.00
iter:   9 17:17:12  -137.599999c -4.64  -3.09
iter:  10 17:18:16  -137.598896c -5.03  -3.24
iter:  11 17:19:20  -137.598286c -4.89  -3.31
iter:  12 17:20:24  -137.598840c -5.10  -3.45
iter:  13 17:21:29  -137.597425c -5.37  -3.53
iter:  14 17:22:33  -137.597340c -5.72  -3.67
iter:  15 17:23:37  -137.597010c -5.76  -3.80
iter:  16 17:24:42  -137.597209c -5.96  -3.92
iter:  17 17:25:45  -137.596931c -6.10  -3.90
iter:  18 17:26:41  -137.596829c -6.42  -4.04c
iter:  19 17:27:36  -137.596803c -6.77  -4.19c
iter:  20 17:28:32  -137.596728c -6.57  -4.27c
iter:  21 17:29:28  -137.596787c -7.00  -4.42c
iter:  22 17:30:23  -137.596778c -7.25  -4.53c
iter:  23 17:31:19  -137.596846c -7.26  -4.59c
iter:  24 17:32:14  -137.596850c -7.48c -4.52c

Converged after 24 iterations.

Dipole moment: (-156.429695, 0.743154, -0.010222) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -232.130933
Potential:      +29.584932
External:        +0.000000
XC:             +69.715756
Entropy (-ST):   -2.575701
Local:           -3.478754
--------------------------
Free energy:   -138.884701
Extrapolated:  -137.596850

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41959    1.51574
  0   358     -0.38982    1.39836
  0   359     -0.37099    1.31628
  0   360     -0.35050    1.22133

  1   357     -0.35625    1.24850
  1   358     -0.32466    1.09560
  1   359     -0.31190    1.03209
  1   360     -0.29739    0.95954


Fermi level: -0.30549

No gap

Forces in eV/Ang:
  0 Pd    0.03067   -0.03412   -0.02782
  1 Au    0.04776   -0.07227   -0.03083
  2 Pd   -0.03593    0.02108   -0.02734
  3 Pd   -0.06349    0.00449   -0.07956
  4 Pd    0.00092   -0.00733   -0.08416
  5 Pd   -0.00294    0.03452   -0.09455
  6 Pd   -0.07216    0.00205    0.04532
  7 Pd    0.01988    0.12795    0.04126
  8 Pd   -0.02316    0.01845    0.03682
  9 Au   -0.01545    0.04721    0.00359
 10 Au   -0.00518    0.01974   -0.07904
 11 Pd   -0.02114    0.07226   -0.08923
 12 Au    0.05013   -0.00550    0.09011
 13 Pd    0.04202    0.07851    0.06254
 14 Pd   -0.01383    0.00565    0.03924
 15 Au   -0.03044   -0.04041   -0.00144
 16 Pd    0.07863    0.05958   -0.07737
 17 Pd    0.00757   -0.07632   -0.05881
 18 Pd    0.01155    0.00324    0.08576
 19 Pd    0.03931   -0.02336    0.05285
 20 Au   -0.03503    0.02039    0.07762
 21 Pd    0.03510    0.01353    0.01250
 22 Pd   -0.04231   -0.00482   -0.04117
 23 Au   -0.04722    0.06822   -0.00285
 24 Pd    0.06125   -0.02468    0.03837
 25 Pd    0.05979   -0.04763    0.02484
 26 Pd    0.01731    0.06164   -0.06893
 27 Pd   -0.00304   -0.02313   -0.01374
 28 Pd   -0.03092    0.00366   -0.13316
 29 Pd    0.01398   -0.01138   -0.05976
 30 Pd   -0.06706    0.01395    0.10253
 31 Au   -0.08024   -0.00642    0.06436
 32 Pd    0.03788   -0.00679    0.02013
 33 Pd   -0.00192   -0.03334    0.01512
 34 Pd   -0.05079   -0.01928   -0.08951
 35 Au   -0.01996    0.00149   -0.08935
 36 Pd   -0.00372   -0.09996    0.08948
 37 Au    0.04121   -0.07815    0.12575
 38 Pd    0.03079   -0.06913   -0.02982
 39 Pd    0.04532    0.06894    0.03264
 40 Pd    0.02695   -0.07513   -0.17751
 41 Pd   -0.01101    0.00698   -0.06454
 42 Pd    0.07164   -0.05609    0.08244
 43 Pd    0.00272   -0.03085    0.09596
 44 Pd   -0.00633   -0.04460    0.07388
 45 Pd    0.00297    0.03340    0.07001
 46 Pd   -0.05301    0.04163    0.03737
 47 Pd   -0.04137    0.06414    0.01869

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280307   -0.035733   10.078828    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082830    2.174672    9.973972    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600031    4.017149   10.811119    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.820369    1.827536   10.796734    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250159    3.686970   11.522810    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462910    1.458052   11.529319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941296    3.314749   12.417811    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.143511    1.097370   12.431928    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703194    2.911612   13.242536    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913959    0.718208   13.253552    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.362540    2.536954   14.065615    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597885    0.342905   14.095546    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076090    2.158774   14.956671    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280341   -0.036715   14.922028    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.814854    1.801049   15.760375    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.600045    4.049387   15.764180    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514002    1.413349   16.564589    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314766    3.662672   16.589297    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175298    1.058268   17.463519    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992703    3.309591   17.489264    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.867056    0.749674   18.283392    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678424    2.945273   18.206944    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581558    0.352994   18.922657    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366827    2.576660   19.026258    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893850    4.384153   10.050217    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.717047    6.597161   10.068282    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183557    8.398354   10.811036    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382750    6.239749   10.830824    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872451    8.082337   11.528227    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046979    5.893275   11.531098    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549088    7.727122   12.469265    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748873    5.528502   12.450065    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265754    7.339081   13.268037    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482008    5.150365   13.254812    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977031    6.989385   14.108027    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158774    4.806270   14.073295    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684717    6.631302   14.929543    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881250    4.405799   14.956416    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374126    6.263786   15.747288    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171667    8.397065   15.755806    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086203    5.865617   16.570278    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.895579    8.033407   16.539014    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782818    5.514210   17.496804    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576242    7.679291   17.451929    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480169    5.170969   18.204130    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.262405    7.313530   18.188417    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171103    4.804648   18.943286    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.959361    6.968571   18.923666    ( 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 17:33:47  -138.547751  -2.15
iter:   2 17:35:02  -138.946074  -2.38  -2.25
iter:   3 17:36:17  -139.507957  -2.72  -2.25
iter:   4 17:37:32  -137.670967  -3.28  -2.13
iter:   5 17:38:46  -137.658865  -4.12  -3.00
iter:   6 17:39:58  -137.653368c -4.28  -3.08
iter:   7 17:41:10  -137.649084c -4.54  -3.17
iter:   8 17:42:22  -137.648671c -4.82  -3.33
iter:   9 17:43:34  -137.647810c -5.12  -3.40
iter:  10 17:44:46  -137.661225c -5.07  -3.50
iter:  11 17:45:58  -137.646805c -5.10  -3.14
iter:  12 17:47:09  -137.646677c -5.73  -3.81
iter:  13 17:48:21  -137.646613c -5.95  -3.89
iter:  14 17:49:33  -137.646514c -6.11  -4.04c
iter:  15 17:50:45  -137.646680c -6.23  -4.14c
iter:  16 17:51:57  -137.646474c -6.53  -4.19c
iter:  17 17:53:08  -137.646648c -6.79  -4.37c
iter:  18 17:54:20  -137.646511c -6.96  -4.17c
iter:  19 17:55:32  -137.646472c -7.27  -4.55c
iter:  20 17:56:40  -137.646484c -7.41c -4.63c

Converged after 20 iterations.

Dipole moment: (-155.482039, 1.271475, -0.010422) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -235.840910
Potential:      +32.621235
External:        +0.000000
XC:             +70.325111
Entropy (-ST):   -2.564670
Local:           -3.469585
--------------------------
Free energy:   -138.928819
Extrapolated:  -137.646484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42773    1.51244
  0   358     -0.39537    1.38359
  0   359     -0.37764    1.30553
  0   360     -0.35732    1.21078

  1   357     -0.36722    1.25759
  1   358     -0.33220    1.08820
  1   359     -0.32065    1.03065
  1   360     -0.30582    0.95651


Fermi level: -0.31452

No gap

Forces in eV/Ang:
  0 Pd    0.03440   -0.01728   -0.03409
  1 Au    0.03311   -0.02993   -0.01350
  2 Pd   -0.05077    0.02658    0.01197
  3 Pd   -0.05491    0.01638   -0.02554
  4 Pd    0.01864   -0.02087   -0.03233
  5 Pd    0.00434    0.03345   -0.02494
  6 Pd   -0.01803   -0.00399    0.04690
  7 Pd    0.02284    0.04243    0.02696
  8 Pd   -0.04886    0.02596   -0.00407
  9 Au   -0.00944    0.03335   -0.01822
 10 Au    0.01284    0.03776   -0.07279
 11 Pd   -0.02700    0.03739   -0.06173
 12 Au    0.01905    0.03865    0.06046
 13 Pd    0.01907    0.03555    0.06089
 14 Pd    0.01433   -0.00407    0.04511
 15 Au    0.02060   -0.05965    0.01450
 16 Pd    0.02994    0.04654   -0.05961
 17 Pd   -0.00603   -0.03465   -0.04281
 18 Pd   -0.00939    0.03812    0.04461
 19 Pd   -0.01054    0.00285    0.01266
 20 Au    0.00592    0.01961    0.02826
 21 Pd    0.03814   -0.02684    0.01280
 22 Pd   -0.03457    0.02718    0.00437
 23 Au   -0.02806    0.03972   -0.01699
 24 Pd    0.03753   -0.01463    0.00874
 25 Pd    0.01116   -0.05309    0.00928
 26 Pd   -0.00803    0.04787   -0.02781
 27 Pd    0.00922   -0.00477    0.01688
 28 Pd   -0.02455   -0.00617   -0.05348
 29 Pd    0.01799   -0.02143   -0.01005
 30 Pd   -0.00436    0.00232    0.07142
 31 Au   -0.03095   -0.02870    0.04895
 32 Pd    0.00524    0.03158   -0.01335
 33 Pd   -0.02240   -0.01878   -0.01413
 34 Pd   -0.02176   -0.01254   -0.08754
 35 Au    0.01529   -0.05169   -0.08163
 36 Pd   -0.01779   -0.03475    0.08026
 37 Au   -0.00538   -0.05435    0.05234
 38 Pd    0.03894   -0.04858    0.01903
 39 Pd    0.03230    0.02954    0.03914
 40 Pd   -0.00089   -0.04342   -0.06894
 41 Pd    0.00377    0.00893   -0.05608
 42 Pd    0.00770   -0.02393    0.01988
 43 Pd   -0.00253   -0.00856    0.01077
 44 Pd    0.02895   -0.05727    0.03252
 45 Pd    0.02581    0.00326    0.02249
 46 Pd   -0.02885    0.02708    0.01682
 47 Pd   -0.04215    0.02747    0.01760

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286907   -0.045008   10.083228    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.090914    2.163251    9.966465    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592794    4.019894   10.810436    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812962    1.829183   10.785850    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248951    3.686222   11.498114    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460089    1.463314   11.505279    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.930290    3.316368   12.424416    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144139    1.109222   12.435011    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695085    2.914980   13.238961    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912985    0.724261   13.247283    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363952    2.541868   14.047853    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593935    0.347442   14.081444    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.080137    2.161752   14.973499    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285115   -0.032897   14.935011    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819541    1.795785   15.772750    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.605736    4.040838   15.769308    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526464    1.416423   16.553255    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318490    3.653535   16.582500    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173657    1.058381   17.487172    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995340    3.310683   17.509825    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862503    0.755757   18.303154    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684291    2.943326   18.211859    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573444    0.355352   18.908919    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.357812    2.587167   19.025475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905258    4.378829   10.058704    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.728706    6.587388   10.079577    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183601    8.404382   10.802873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384222    6.239691   10.834319    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867696    8.084439   11.498736    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046476    5.893953   11.511760    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543184    7.732536   12.486786    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.737407    5.528423   12.463368    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265644    7.347484   13.264575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476326    5.148318   13.250798    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973418    6.989313   14.091553    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.159342    4.799690   14.054344    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683976    6.625960   14.946739    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881865    4.395361   14.972937    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379752    6.257386   15.751282    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178238    8.400023   15.766980    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088912    5.856112   16.553973    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898382    8.031045   16.525507    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788637    5.511073   17.521050    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578024    7.674288   17.468812    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483650    5.165985   18.213826    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263910    7.313636   18.194075    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163542    4.816610   18.938157    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948962    6.976345   18.914240    ( 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 17:58:22  -138.555558  -2.19
iter:   2 17:59:36  -138.228103  -2.43  -2.28
iter:   3 18:00:49  -138.327328c -3.08  -2.44
iter:   4 18:02:01  -137.695922  -3.58  -2.32
iter:   5 18:03:06  -137.678644  -4.27  -2.94
iter:   6 18:04:12  -137.673073c -4.34  -3.10
iter:   7 18:05:17  -137.670426c -4.67  -3.23
iter:   8 18:06:22  -137.669710c -4.81  -3.34
iter:   9 18:07:27  -137.669024c -5.21  -3.47
iter:  10 18:08:31  -137.681062c -5.07  -3.58
iter:  11 18:09:35  -137.668438c -5.26  -3.17
iter:  12 18:10:39  -137.668734c -5.81  -3.81
iter:  13 18:11:44  -137.668312c -6.15  -3.91
iter:  14 18:12:49  -137.668469c -5.93  -3.94
iter:  15 18:13:51  -137.668331c -6.29  -4.16c
iter:  16 18:14:54  -137.668339c -6.61  -4.27c
iter:  17 18:15:55  -137.668333c -6.88  -4.34c
iter:  18 18:16:59  -137.668285c -7.09  -4.35c
iter:  19 18:18:03  -137.668266c -7.23  -4.41c
iter:  20 18:19:08  -137.668283c -7.45c -4.59c

Converged after 20 iterations.

Dipole moment: (-154.900792, 1.853312, -0.011037) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.239442
Potential:      +34.569454
External:        +0.000000
XC:             +70.748453
Entropy (-ST):   -2.556661
Local:           -3.468416
--------------------------
Free energy:   -138.946613
Extrapolated:  -137.668283

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43535    1.50851
  0   358     -0.40167    1.37337
  0   359     -0.38434    1.29649
  0   360     -0.36512    1.20658

  1   357     -0.37772    1.26600
  1   358     -0.34026    1.08508
  1   359     -0.32983    1.03312
  1   360     -0.31397    0.95384


Fermi level: -0.32320

No gap

Forces in eV/Ang:
  0 Pd    0.00598   -0.00299   -0.01011
  1 Au    0.00075    0.02546   -0.00009
  2 Pd   -0.01487    0.01115    0.02192
  3 Pd   -0.00917    0.00730    0.01003
  4 Pd    0.02217   -0.02325   -0.01054
  5 Pd    0.00743   -0.00297    0.03046
  6 Pd    0.02695   -0.02213   -0.00968
  7 Pd    0.00658   -0.02502    0.01042
  8 Pd   -0.02273    0.00620    0.01304
  9 Au   -0.01368    0.01155    0.02728
 10 Au   -0.01606   -0.00038   -0.04309
 11 Pd   -0.00561    0.02130   -0.01987
 12 Au    0.00891   -0.02198    0.01714
 13 Pd    0.00630    0.00184    0.02679
 14 Pd    0.01059   -0.01113    0.00466
 15 Au    0.00601   -0.01486   -0.01483
 16 Pd   -0.01170   -0.00611   -0.02540
 17 Pd   -0.00565    0.01878   -0.01355
 18 Pd   -0.00906    0.03394    0.00337
 19 Pd   -0.02391    0.01565   -0.00433
 20 Au    0.00964    0.01217   -0.00938
 21 Pd   -0.00303   -0.02304    0.01046
 22 Pd   -0.00738    0.02367    0.01406
 23 Au    0.01000   -0.00482   -0.00527
 24 Pd   -0.01063    0.00453   -0.01357
 25 Pd   -0.02468   -0.02162    0.01465
 26 Pd   -0.01080   -0.00255   -0.00018
 27 Pd    0.01292    0.00263    0.02311
 28 Pd    0.01472   -0.01740    0.01701
 29 Pd    0.01663   -0.01321    0.01612
 30 Pd    0.01416   -0.00794    0.00522
 31 Au    0.01484    0.00463    0.01821
 32 Pd   -0.00498   -0.00355    0.02877
 33 Pd   -0.00798    0.02018    0.02074
 34 Pd   -0.02539   -0.00037   -0.02668
 35 Au   -0.01610    0.02662   -0.03321
 36 Pd    0.00270   -0.01671    0.02438
 37 Au    0.02463   -0.00008    0.01231
 38 Pd    0.03295   -0.02358   -0.01658
 39 Pd    0.01464    0.00485   -0.00207
 40 Pd   -0.01199    0.00712   -0.00764
 41 Pd   -0.00330    0.00561   -0.00404
 42 Pd   -0.02659   -0.00485   -0.03366
 43 Pd   -0.00669    0.01227   -0.03484
 44 Pd    0.01365   -0.01869   -0.00770
 45 Pd    0.01273    0.01413   -0.01129
 46 Pd    0.00697   -0.00997    0.01092
 47 Pd   -0.00959    0.00222    0.00343

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.006    26.006   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    102.123   102.123   1.2% |
Hamiltonian:                                17.042     0.089   0.0% |
 Atomic:                                     3.928     3.099   0.0% |
  XC Correction:                             0.829     0.829   0.0% |
 Calculate atomic Hamiltonians:              8.864     8.864   0.1% |
 Communicate:                                0.104     0.104   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.003     4.003   0.0% |
LCAO initialization:                       107.183     0.171   0.0% |
 LCAO eigensolver:                           8.425     0.002   0.0% |
  Calculate projections:                     0.022     0.022   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 5.244     5.244   0.1% |
  Orbital Layouts:                           0.279     0.279   0.0% |
  Potential matrix:                          2.828     2.828   0.0% |
  Sum over cells:                            0.030     0.030   0.0% |
 LCAO to grid:                              96.661    96.661   1.1% |
 Set positions (LCAO WFS):                   1.926     1.451   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.337     0.337   0.0% |
  ST tci:                                    0.109     0.109   0.0% |
  mktci:                                     0.028     0.028   0.0% |
PWDescriptor:                                0.681     0.681   0.0% |
Redistribute:                                0.033     0.033   0.0% |
SCF-cycle:                                8452.442   468.100   5.4% |-|
 Davidson:                                6894.369  1203.574  13.8% |-----|
  Apply H:                                 719.898   705.438   8.1% |--|
   HMM T:                                   14.460    14.460   0.2% |
  Subspace diag:                          1185.276     0.034   0.0% |
   calc_h_matrix:                          898.432   184.703   2.1% ||
    Apply H:                               713.728   698.211   8.0% |--|
     HMM T:                                 15.518    15.518   0.2% |
   diagonalize:                             26.395    26.395   0.3% |
   rotate_psi:                             260.416   260.416   3.0% ||
  calc. matrices:                         2557.737  1127.333  12.9% |----|
   Apply H:                               1430.404  1401.046  16.0% |-----|
    HMM T:                                  29.358    29.358   0.3% |
  diagonalize:                             764.631   764.631   8.7% |--|
  rotate_psi:                              463.253   463.253   5.3% |-|
 Density:                                  705.970     0.007   0.0% |
  Atomic density matrices:                   1.466     1.466   0.0% |
  Mix:                                     275.411   275.411   3.1% ||
  Multipole moments:                         0.088     0.088   0.0% |
  Pseudo density:                          428.998   428.992   4.9% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              361.684     1.918   0.0% |
  Atomic:                                   41.017    18.463   0.2% |
   XC Correction:                           22.554    22.554   0.3% |
  Calculate atomic Hamiltonians:           222.430   222.430   2.5% ||
  Communicate:                               0.152     0.152   0.0% |
  Poisson:                                   1.024     1.024   0.0% |
  XC 3D grid:                               95.143    95.143   1.1% |
 Orthonormalize:                            22.320     0.002   0.0% |
  calc_s_matrix:                             3.447     3.447   0.0% |
  inverse-cholesky:                          1.240     1.240   0.0% |
  projections:                              12.817    12.817   0.1% |
  rotate_psi_s:                              4.814     4.814   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      38.940    38.940   0.4% |
-------------------------------------------------------------------
Total:                                              8744.451 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 18:19:27 2023
