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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 09:30:03 2023
Arch:   x86_64
Pid:    69385
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: -10001714.413917

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: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                APd            PAu                
          Pd             Au             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Au                
          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 Pd     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 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 Au     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 Pd     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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au    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 09:34:29  -178.315288
iter:   2 09:35:42  -166.450751  -1.31  -1.21
iter:   3 09:36:55  -159.182625  -1.50  -1.27
iter:   4 09:38:09  -158.681181  -0.61  -1.32
iter:   5 09:39:23  -151.620970  -1.27  -1.56
iter:   6 09:40:34  -142.136863  -2.08  -1.70
iter:   7 09:41:39  -139.719760  -2.16  -1.84
iter:   8 09:42:43  -139.187564  -2.43  -1.88
iter:   9 09:43:48  -138.782473  -2.45  -1.95
iter:  10 09:44:53  -138.293583  -2.49  -2.02
iter:  11 09:45:58  -138.096208  -2.96  -2.17
iter:  12 09:47:03  -137.744221  -2.87  -2.22
iter:  13 09:48:07  -137.637954  -3.26  -2.39
iter:  14 09:49:12  -137.638179c -3.23  -2.45
iter:  15 09:50:17  -137.694327c -3.67  -2.55
iter:  16 09:51:22  -137.550472c -3.82  -2.50
iter:  17 09:52:27  -137.532105c -3.75  -2.71
iter:  18 09:53:33  -137.522695c -4.23  -2.88
iter:  19 09:54:39  -137.519570c -4.56  -2.93
iter:  20 09:55:43  -137.519285c -4.79  -2.97
iter:  21 09:56:48  -137.519359c -4.61  -3.02
iter:  22 09:57:52  -137.519323c -5.05  -3.11
iter:  23 09:58:58  -137.547211c -4.88  -3.20
iter:  24 10:00:02  -137.518916c -4.87  -2.96
iter:  25 10:01:08  -137.518110c -5.04  -3.33
iter:  26 10:02:14  -137.517995c -6.03  -3.62
iter:  27 10:03:20  -137.517764c -5.42  -3.68
iter:  28 10:04:26  -137.517860c -5.74  -3.87
iter:  29 10:05:31  -137.517831c -6.54  -4.03c
iter:  30 10:06:36  -137.518480c -6.47  -4.10c
iter:  31 10:07:42  -137.517899c -6.61  -3.86
iter:  32 10:08:47  -137.517943c -7.00  -4.28c
iter:  33 10:09:53  -137.517930c -7.74c -4.39c

Converged after 33 iterations.

Dipole moment: (-157.057512, -0.150937, 0.059089) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -226.897349
Potential:      +21.550920
External:        +0.000000
XC:             +72.857147
Entropy (-ST):   -2.722993
Local:           -3.667151
--------------------------
Free energy:   -138.879426
Extrapolated:  -137.517930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38626    1.50749
  0   360     -0.37917    1.48071
  0   361     -0.36433    1.42166
  0   362     -0.34842    1.35411

  1   359     -0.32360    1.24118
  1   360     -0.31038    1.17802
  1   361     -0.29189    1.08724
  1   362     -0.27058    0.98096


Fermi level: -0.27439

No gap

Forces in eV/Ang:
  0 Pd    0.05916   -0.04289    0.48205
  1 Pd   -0.13302   -0.13422    0.38993
  2 Pd    0.18753    0.02385    0.00580
  3 Au    0.17286   -0.31178   -0.30890
  4 Pd   -0.03316   -0.17165   -0.47825
  5 Pd    0.12780   -0.03657   -0.19469
  6 Pd   -0.22510   -0.09939   -0.06656
  7 Pd   -0.13240    0.15911   -0.10363
  8 Pd    0.07117   -0.26941   -0.05176
  9 Pd    0.08427   -0.00291    0.19664
 10 Pd    0.06843   -0.40108   -0.00298
 11 Pd    0.02550   -0.04790    0.11610
 12 Pd   -0.00081   -0.21295   -0.20543
 13 Pd   -0.19524    0.04542   -0.13776
 14 Pd   -0.07482   -0.30661    0.00697
 15 Au    0.24691   -0.21736    0.15994
 16 Pd   -0.06742   -0.18953    0.05690
 17 Pd    0.11704    0.03811    0.27855
 18 Au    0.04636   -0.03361    0.61124
 19 Pd   -0.02252   -0.11121    0.41860
 20 Pd    0.19535   -0.03790   -0.08329
 21 Pd    0.04489   -0.23745    0.08411
 22 Pd   -0.10954    0.08524   -0.48053
 23 Pd   -0.16848    0.11252   -0.34828
 24 Au   -0.04196    0.17646   -0.04859
 25 Pd    0.10672    0.06467    0.41035
 26 Pd   -0.06737   -0.00431   -0.00583
 27 Pd   -0.05750    0.03615   -0.13758
 28 Pd    0.04975   -0.05876   -0.18785
 29 Pd    0.03630    0.11700   -0.46255
 30 Pd   -0.26702    0.22981   -0.20951
 31 Pd   -0.09004    0.26541   -0.12913
 32 Au    0.11177    0.39637   -0.07592
 33 Au   -0.25968   -0.09228   -0.29651
 34 Pd    0.23001    0.28989    0.07896
 35 Au    0.11399   -0.21886    0.11238
 36 Pd   -0.02216    0.48616   -0.18986
 37 Au   -0.11559   -0.10084   -0.28553
 38 Pd   -0.01752    0.25228    0.40743
 39 Pd    0.11222    0.03636    0.04975
 40 Pd   -0.16087    0.09914    0.30889
 41 Pd   -0.00073    0.14333    0.02444
 42 Au   -0.04022    0.19921    0.97724
 43 Pd    0.04103   -0.00532    0.23660
 44 Pd    0.22525   -0.00300    0.06670
 45 Pd    0.08978   -0.14690   -0.09762
 46 Pd   -0.10044    0.08796   -0.48238
 47 Pd   -0.15961    0.15043   -0.38496

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286802   -0.004289   10.048205    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062770    2.185223   10.038993    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606860    4.033234   10.819967    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810206    1.801026   10.788497    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277569    3.647243   11.590948    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498480    1.462106   11.619304    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951155    3.288028   12.451504    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165239    1.115234   12.447797    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697631    2.904585   13.272370    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903754    0.732591   13.297211    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390136    2.524978   14.096635    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590657    0.361651   14.108544    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075991    2.177350   14.895776    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261362    0.004542   14.902543    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785439    1.801543   15.736403    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.612798    4.009113   15.751700    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478957    1.446810   16.560783    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292590    3.668220   16.582948    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183115    1.095962   17.435603    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971413    3.286847   17.416340    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.914862    0.729092   18.185537    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695003    2.907782   18.202278    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577153    0.374965   18.965200    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366445    2.576338   18.978424    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.867062    4.414936    9.995141    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677116    6.602402   10.041035    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.171742    8.427708   10.818803    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377543    6.233110   10.805629    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876233    8.055822   11.619988    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079702    5.874754   11.592518    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537335    7.718239   12.437209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759847    5.523154   12.445246    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.292063    7.368453   13.269954    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.459732    5.120943   13.247896    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996666    6.991365   14.104829    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189878    4.741845   14.108171    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.664228    6.644551   14.897334    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.859699    4.387206   14.887767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381540    6.254722   15.776449    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.189701    8.431775   15.740682    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059985    5.872968   16.585982    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871186    8.076031   16.557537    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.764829    5.516533   17.472204    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568140    7.694725   17.398139    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.508225    5.129871   18.200536    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289863    7.314126   18.184104    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168435    4.772527   18.965015    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957704    6.977419   18.974757    ( 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 10:11:31  -146.279393  -1.30
iter:   2 10:12:39  -163.565670  -1.37  -1.81
iter:   3 10:13:43  -142.674277  -1.73  -1.59
iter:   4 10:14:39  -138.889620  -2.40  -1.95
iter:   5 10:15:34  -138.655225  -2.69  -2.26
iter:   6 10:16:30  -138.038982  -3.23  -2.24
iter:   7 10:17:25  -137.948891  -3.36  -2.59
iter:   8 10:18:23  -137.917382c -3.53  -2.70
iter:   9 10:19:21  -137.912655c -3.92  -2.84
iter:  10 10:20:37  -137.910250c -4.46  -2.93
iter:  11 10:21:54  -137.909689c -4.64  -2.98
iter:  12 10:23:11  -137.902375c -4.42  -3.03
iter:  13 10:24:27  -137.902881c -4.79  -3.23
iter:  14 10:25:44  -137.901625c -5.18  -3.31
iter:  15 10:27:00  -137.900463c -5.03  -3.44
iter:  16 10:29:18  -137.900215c -5.28  -3.64
iter:  17 10:31:04  -137.900933c -5.61  -3.66
iter:  18 10:32:23  -137.899848c -5.88  -3.65
iter:  19 10:33:42  -137.899867c -6.11  -3.81
iter:  20 10:35:00  -137.899647c -6.39  -3.94
iter:  21 10:36:33  -137.899611c -6.42  -4.01c
iter:  22 10:37:50  -137.899545c -6.63  -4.14c
iter:  23 10:39:07  -137.899672c -6.92  -4.20c
iter:  24 10:40:24  -137.899543c -7.13  -4.16c
iter:  25 10:41:39  -137.899611c -6.92  -4.27c
iter:  26 10:42:52  -137.899575c -7.18  -4.35c
iter:  27 10:44:03  -137.899612c -7.15  -4.48c
iter:  28 10:45:14  -137.899601c -7.55c -4.60c

Converged after 28 iterations.

Dipole moment: (-160.260818, 0.164195, 0.058481) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -232.594023
Potential:      +26.329036
External:        +0.000000
XC:             +73.352324
Entropy (-ST):   -2.716967
Local:           -3.628454
--------------------------
Free energy:   -139.258085
Extrapolated:  -137.899601

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38930    1.49838
  0   360     -0.38498    1.48195
  0   361     -0.36012    1.38102
  0   362     -0.34829    1.32932

  1   359     -0.32483    1.22109
  1   360     -0.31376    1.16783
  1   361     -0.29241    1.06260
  1   362     -0.27195    0.96038


Fermi level: -0.27987

No gap

Forces in eV/Ang:
  0 Pd    0.04515   -0.02341    0.20966
  1 Pd    0.00503   -0.06677    0.16136
  2 Pd   -0.01496   -0.08674   -0.09448
  3 Au    0.07409   -0.05737   -0.18659
  4 Pd   -0.05736    0.04750   -0.22453
  5 Pd   -0.03325    0.03983   -0.16649
  6 Pd    0.01356   -0.03358   -0.17373
  7 Pd   -0.04459    0.05023    0.03966
  8 Pd   -0.00785   -0.12944   -0.05984
  9 Pd    0.09764    0.06905   -0.05571
 10 Pd    0.02120   -0.04326   -0.00707
 11 Pd   -0.02251    0.06667   -0.03651
 12 Pd   -0.03957   -0.18639    0.10508
 13 Pd    0.03020    0.01145    0.07059
 14 Pd   -0.04963    0.04100    0.00908
 15 Au   -0.11690    0.11064    0.02565
 16 Pd    0.10186   -0.10681   -0.05452
 17 Pd    0.12722   -0.11656   -0.06589
 18 Au    0.06043   -0.07994    0.27741
 19 Pd    0.10230   -0.02947    0.13784
 20 Pd    0.01423    0.00511   -0.00247
 21 Pd   -0.04316   -0.01062    0.00961
 22 Pd   -0.03499    0.00793   -0.21434
 23 Pd   -0.13449    0.06433   -0.14574
 24 Au    0.02903   -0.03033    0.01450
 25 Pd    0.06776    0.01687    0.15312
 26 Pd    0.02635    0.01208   -0.02247
 27 Pd    0.04283    0.00020   -0.02168
 28 Pd   -0.07686    0.05287   -0.13274
 29 Pd   -0.09282    0.06492   -0.17278
 30 Pd   -0.02323    0.09695    0.02819
 31 Pd   -0.13417    0.01049   -0.00562
 32 Au   -0.03107   -0.11676    0.04049
 33 Au    0.10372    0.04255    0.09230
 34 Pd   -0.00844    0.01260    0.03397
 35 Au   -0.23842    0.14142   -0.07712
 36 Pd    0.01801   -0.05615    0.11085
 37 Au    0.23268    0.05637    0.20949
 38 Pd   -0.06683    0.08176   -0.09236
 39 Pd   -0.08133    0.02361    0.06135
 40 Pd    0.13360   -0.03664   -0.10898
 41 Pd    0.06311   -0.09334   -0.05450
 42 Au    0.10204   -0.09898    0.30352
 43 Pd    0.03693   -0.01343    0.16259
 44 Pd   -0.01687    0.01632    0.08508
 45 Pd   -0.00561    0.06355    0.05141
 46 Pd   -0.02548    0.03699   -0.13834
 47 Pd   -0.14807    0.17260   -0.08797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293633   -0.008131   10.085034    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.060092    2.173969   10.067804    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.609699    4.023497   10.808864    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823282    1.786516   10.758679    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269925    3.648669   11.552443    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497671    1.465945   11.594691    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947223    3.281583   12.429187    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156670    1.125132   12.449964    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698450    2.882542   13.263973    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917451    0.740737   13.295424    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394346    2.509949   14.095720    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588606    0.368406   14.107059    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071261    2.149921   14.903223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.260147    0.007025   14.907552    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777688    1.798869   15.737655    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.604966    4.016927   15.758693    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.489420    1.429428   16.555696    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310615    3.655286   16.581967    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191450    1.085619   17.483679    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983034    3.280599   17.443058    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921368    0.728767   18.183191    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690971    2.900669   18.205494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570290    0.378008   18.927851    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.346288    2.586767   18.952498    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.869483    4.415672    9.995670    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.687810    6.606004   10.069368    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.173219    8.429039   10.815985    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381224    6.234025   10.799659    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868310    8.060668   11.599561    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069549    5.885363   11.560559    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.527993    7.735439   12.435404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741659    5.530940   12.441397    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291118    7.364321   13.272903    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.465680    5.123735   13.251577    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.001328    7.000006   14.110818    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164309    4.753285   14.101761    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665826    6.649845   14.905851    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884546    4.391431   14.905667    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373154    6.270668   15.775493    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182785    8.435481   15.749209    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071923    5.871049   16.580620    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.878680    8.068452   16.551653    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775982    5.509660   17.532404    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573547    7.692996   17.423319    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511766    5.131739   18.212305    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291408    7.318071   18.187819    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162928    4.779097   18.936667    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.936149    7.001668   18.954804    ( 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 10:47:03  -140.362470  -1.80
iter:   2 10:48:14  -141.903577  -2.01  -2.07
iter:   3 10:49:26  -141.603390  -2.30  -2.03
iter:   4 10:50:38  -138.177012  -2.94  -2.00
iter:   5 10:51:51  -138.068041  -3.45  -2.65
iter:   6 10:53:04  -138.033761c -3.89  -2.79
iter:   7 10:54:08  -138.026166c -4.16  -2.95
iter:   8 10:55:15  -138.023613c -4.21  -3.05
iter:   9 10:56:21  -138.020780c -4.73  -3.12
iter:  10 10:57:27  -138.019062c -5.04  -3.24
iter:  11 10:58:34  -138.017800c -4.83  -3.32
iter:  12 10:59:40  -138.018280c -5.18  -3.53
iter:  13 11:00:47  -138.017356c -5.57  -3.52
iter:  14 11:01:52  -138.017339c -5.72  -3.67
iter:  15 11:02:57  -138.017108c -5.66  -3.79
iter:  16 11:04:04  -138.017002c -6.02  -3.95
iter:  17 11:05:09  -138.017124c -6.21  -3.94
iter:  18 11:06:15  -138.016843c -6.33  -4.01c
iter:  19 11:07:21  -138.016822c -6.70  -4.17c
iter:  20 11:08:25  -138.016846c -6.82  -4.18c
iter:  21 11:09:31  -138.016799c -7.04  -4.30c
iter:  22 11:10:37  -138.016791c -7.10  -4.44c
iter:  23 11:11:44  -138.016871c -7.39  -4.50c
iter:  24 11:12:50  -138.016818c -7.39  -4.49c
iter:  25 11:13:56  -138.016828c -7.49c -4.74c

Converged after 25 iterations.

Dipole moment: (-160.471404, 0.309964, 0.056149) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.221937
Potential:      +27.569918
External:        +0.000000
XC:             +73.641590
Entropy (-ST):   -2.702783
Local:           -3.655007
--------------------------
Free energy:   -139.368219
Extrapolated:  -138.016828

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39826    1.49786
  0   360     -0.39195    1.47374
  0   361     -0.36490    1.36238
  0   362     -0.35438    1.31584

  1   359     -0.32983    1.20151
  1   360     -0.32160    1.16172
  1   361     -0.29761    1.04315
  1   362     -0.27873    0.94886


Fermi level: -0.28897

No gap

Forces in eV/Ang:
  0 Pd    0.03928   -0.01208    0.01556
  1 Pd    0.04665   -0.05087   -0.03738
  2 Pd   -0.05342   -0.02069   -0.02481
  3 Au    0.01926    0.03120   -0.15752
  4 Pd   -0.05069    0.08764   -0.07251
  5 Pd   -0.05038    0.05182   -0.10007
  6 Pd    0.02353    0.09470    0.11702
  7 Pd    0.01964   -0.02128    0.14682
  8 Pd    0.00758    0.07554   -0.05425
  9 Pd   -0.03437   -0.00595   -0.09475
 10 Pd   -0.03874    0.10573   -0.02186
 11 Pd    0.00290    0.00603   -0.05690
 12 Pd    0.02198    0.09409    0.06804
 13 Pd    0.04013   -0.03551    0.09208
 14 Pd    0.02737    0.05706    0.01932
 15 Au    0.03703    0.01450    0.02861
 16 Pd    0.07014    0.03545   -0.11749
 17 Pd    0.03256   -0.07137   -0.16948
 18 Au    0.01839   -0.01168    0.16132
 19 Pd    0.06156   -0.00404    0.02915
 20 Pd   -0.03063    0.02978    0.01558
 21 Pd   -0.02274    0.02937   -0.01896
 22 Pd   -0.00885   -0.01541   -0.03546
 23 Pd   -0.08855    0.03585   -0.04092
 24 Au    0.04705   -0.05321   -0.01336
 25 Pd    0.04013   -0.02363    0.03110
 26 Pd    0.02586    0.01261    0.02138
 27 Pd    0.02004   -0.02933    0.02312
 28 Pd   -0.06084    0.02900   -0.05287
 29 Pd   -0.06255    0.00351   -0.04835
 30 Pd    0.00083   -0.01917    0.18685
 31 Pd   -0.04146   -0.06297    0.09587
 32 Au   -0.00303    0.02496   -0.01752
 33 Au   -0.08661   -0.02219   -0.00962
 34 Pd   -0.06148   -0.06524   -0.03834
 35 Au    0.12796   -0.05932   -0.07181
 36 Pd    0.01547   -0.07277    0.08993
 37 Au   -0.08997   -0.00882    0.04460
 38 Pd   -0.01881   -0.03628   -0.01086
 39 Pd   -0.03303   -0.02773    0.02725
 40 Pd    0.10638   -0.06226   -0.17794
 41 Pd    0.04125   -0.10702   -0.08978
 42 Au    0.03823   -0.04592    0.17820
 43 Pd    0.03444   -0.04594    0.10425
 44 Pd   -0.01412    0.02487    0.01428
 45 Pd   -0.03470    0.01635    0.04701
 46 Pd    0.00185    0.03245   -0.01955
 47 Pd   -0.08281    0.09856    0.01396

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301886   -0.011576   10.105874    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063882    2.161846   10.077913    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605540    4.017062   10.801204    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832440    1.782098   10.724033    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260093    3.659048   11.523711    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491937    1.473818   11.570367    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946845    3.290194   12.434380    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154618    1.127728   12.468694    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700304    2.880998   13.253234    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919360    0.743300   13.284189    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391685    2.514088   14.092544    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588331    0.371569   14.100127    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072107    2.148963   14.913318    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263223    0.003886   14.920229    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777403    1.802629   15.740677    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.608384    4.020278   15.766443    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502095    1.425325   16.539129    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323056    3.641213   16.562208    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197566    1.079632   17.528653    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995444    3.276657   17.460982    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921669    0.732121   18.183558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686780    2.899631   18.205060    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565497    0.377964   18.904282    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325459    2.596475   18.933952    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876126    4.410592    9.993811    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.698124    6.604983   10.088138    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176584    8.431154   10.817499    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384831    6.230956   10.799075    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857720    8.065881   11.583003    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057722    5.891073   11.537705    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.522184    7.741850   12.456765    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728232    5.528204   12.450989    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.291218    7.368888   13.271295    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455093    5.121341   13.249553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997223    6.997522   14.109020    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.170965    4.748736   14.090886    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668274    6.646564   14.919287    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.882406    4.391257   14.916448    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367189    6.274565   15.776898    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176628    8.433763   15.756556    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089078    5.863126   16.558226    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886988    8.052868   16.538026    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.785100    5.502561   17.587348    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580458    7.686410   17.448733    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.513182    5.135641   18.219466    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288334    7.320621   18.194552    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160121    4.786599   18.918797    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.915545    7.025306   18.945393    ( 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 11:15:33  -138.392641  -2.13
iter:   2 11:16:38  -138.280007  -2.76  -2.48
iter:   3 11:17:43  -138.124426c -3.40  -2.63
iter:   4 11:18:48  -138.293051c -3.67  -2.84
iter:   5 11:19:52  -138.090618c -4.00  -2.56
iter:   6 11:20:57  -138.086116c -4.42  -3.07
iter:   7 11:22:03  -138.083885c -4.53  -3.18
iter:   8 11:23:07  -138.083121c -4.73  -3.33
iter:   9 11:24:12  -138.083275c -5.15  -3.45
iter:  10 11:25:17  -138.086863c -5.12  -3.52
iter:  11 11:26:24  -138.083319c -5.30  -3.35
iter:  12 11:27:29  -138.081750c -5.50  -3.49
iter:  13 11:28:37  -138.081802c -5.94  -3.81
iter:  14 11:29:33  -138.081606c -6.16  -3.87
iter:  15 11:30:30  -138.081645c -5.98  -3.98
iter:  16 11:31:26  -138.081759c -6.41  -4.12c
iter:  17 11:32:23  -138.081492c -6.49  -4.03c
iter:  18 11:33:19  -138.081519c -6.77  -4.09c
iter:  19 11:34:15  -138.081532c -7.04  -4.35c
iter:  20 11:35:25  -138.081514c -7.15  -4.42c
iter:  21 11:36:41  -138.081553c -7.27  -4.52c
iter:  22 11:38:00  -138.081577c -7.54c -4.61c

Converged after 22 iterations.

Dipole moment: (-159.739660, 0.557160, 0.054437) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -236.276070
Potential:      +29.187410
External:        +0.000000
XC:             +73.999447
Entropy (-ST):   -2.687812
Local:           -3.648458
--------------------------
Free energy:   -139.425484
Extrapolated:  -138.081577

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40710    1.49603
  0   360     -0.39852    1.46303
  0   361     -0.37372    1.36020
  0   362     -0.36195    1.30795

  1   359     -0.33763    1.19421
  1   360     -0.33015    1.15795
  1   361     -0.30450    1.03102
  1   362     -0.28725    0.94482


Fermi level: -0.29829

No gap

Forces in eV/Ang:
  0 Pd    0.02053   -0.01806   -0.01180
  1 Pd    0.03917   -0.01212   -0.03181
  2 Pd   -0.04517    0.03179   -0.02535
  3 Au   -0.03478    0.05730   -0.08513
  4 Pd    0.00546    0.02038    0.00662
  5 Pd    0.01035    0.00526   -0.02807
  6 Pd    0.02173    0.03523    0.05228
  7 Pd    0.00174    0.03011    0.08918
  8 Pd   -0.03366    0.07971   -0.02299
  9 Pd   -0.03624    0.01685   -0.04194
 10 Pd   -0.03192    0.08736   -0.08090
 11 Pd   -0.01251   -0.01251   -0.05164
 12 Pd    0.04185    0.05629    0.06567
 13 Pd    0.03637   -0.00372    0.09969
 14 Pd    0.06071   -0.00114   -0.02979
 15 Au    0.00600    0.00006    0.01101
 16 Pd    0.01618    0.02577   -0.06844
 17 Pd    0.01129   -0.00467   -0.07625
 18 Au   -0.03045    0.05078    0.05299
 19 Pd   -0.00762    0.02091   -0.00315
 20 Pd   -0.01691    0.03123   -0.00259
 21 Pd    0.00524    0.01484   -0.01483
 22 Pd    0.00367   -0.00853    0.00713
 23 Pd   -0.03641    0.02468   -0.01247
 24 Au    0.02053   -0.03711    0.00798
 25 Pd    0.01748   -0.02299    0.02459
 26 Pd    0.00838    0.00806    0.00106
 27 Pd   -0.01987   -0.00695    0.03840
 28 Pd    0.00785   -0.02297   -0.00169
 29 Pd    0.00332   -0.03192   -0.00598
 30 Pd   -0.01118   -0.04538    0.12408
 31 Pd   -0.01748   -0.01833    0.05704
 32 Au   -0.01424   -0.03549    0.00660
 33 Au   -0.02168    0.00443   -0.01234
 34 Pd   -0.03974   -0.02284   -0.10062
 35 Au    0.02306   -0.01049   -0.11480
 36 Pd   -0.01327   -0.07851    0.07532
 37 Au    0.00524   -0.03686    0.04368
 38 Pd    0.05891   -0.09980   -0.00959
 39 Pd    0.01214   -0.00401    0.00298
 40 Pd    0.01542   -0.03095   -0.04208
 41 Pd    0.01702   -0.03196   -0.05015
 42 Au   -0.03976    0.01483    0.07623
 43 Pd    0.00210   -0.01829    0.04866
 44 Pd    0.02134    0.00537   -0.01424
 45 Pd   -0.01293   -0.03917    0.00848
 46 Pd    0.01528    0.01539   -0.03700
 47 Pd   -0.02934    0.01553    0.00886

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309163   -0.016310   10.119077    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070235    2.153558   10.082790    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598343    4.018147   10.792802    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.833005    1.785844   10.693249    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256227    3.665291   11.506843    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491907    1.477780   11.553024    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948642    3.296933   12.439830    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152241    1.135503   12.488582    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696106    2.887884   13.244505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917174    0.748202   13.274366    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386893    2.524874   14.078899    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586025    0.371761   14.090021    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.077950    2.151636   14.927422    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.268987    0.002884   14.940169    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784993    1.802239   15.737334    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.609761    4.022129   15.772436    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510415    1.424187   16.522456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.332500    3.633665   16.544734    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196547    1.083493   17.562139    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.000371    3.277099   17.472522    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920963    0.737838   18.182593    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685622    2.899536   18.203488    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562905    0.377459   18.889383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.308869    2.605687   18.920173    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.881759    4.403916    9.994375    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706458    6.601976   10.104484    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179030    8.433312   10.817623    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383446    6.229166   10.803270    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.854182    8.064753   11.573032    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052636    5.890329   11.522062    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516036    7.740820   12.481820    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.717568    5.526740   12.461779    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289238    7.365405   13.272086    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.448583    5.121464   13.246745    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991344    6.995681   14.094307    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.172372    4.747043   14.068878    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667255    6.635907   14.936206    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886684    4.385992   14.929053    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372713    6.264194   15.776977    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175573    8.433376   15.761120    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.098720    5.855745   16.544439    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893678    8.041937   16.524877    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.783873    5.501892   17.631008    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584149    7.681118   17.469830    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.518271    5.138070   18.221967    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285906    7.315694   18.198425    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160236    4.792883   18.900609    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.899886    7.040294   18.938846    ( 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 11:39:48  -138.561669  -2.26
iter:   2 11:41:03  -143.217616  -2.40  -2.42
iter:   3 11:42:17  -138.356037  -2.74  -1.94
iter:   4 11:43:31  -138.121029  -3.49  -2.58
iter:   5 11:44:45  -138.124499c -4.02  -3.08
iter:   6 11:45:59  -138.116397c -4.58  -3.03
iter:   7 11:47:13  -138.112072c -4.64  -3.18
iter:   8 11:48:28  -138.110133c -4.82  -3.32
iter:   9 11:49:43  -138.110018c -5.22  -3.53
iter:  10 11:51:00  -138.109166c -5.37  -3.62
iter:  11 11:52:16  -138.109989c -5.65  -3.69
iter:  12 11:53:31  -138.108906c -5.65  -3.67
iter:  13 11:54:47  -138.108844c -6.11  -3.95
iter:  14 11:56:02  -138.108841c -6.24  -4.05c
iter:  15 11:57:18  -138.108843c -6.41  -4.14c
iter:  16 11:58:33  -138.108799c -6.71  -4.16c
iter:  17 11:59:49  -138.108862c -6.95  -4.27c
iter:  18 12:01:05  -138.108777c -7.15  -4.30c
iter:  19 12:02:21  -138.108858c -7.22  -4.33c
iter:  20 12:03:37  -138.108851c -7.23  -4.42c
iter:  21 12:04:53  -138.108846c -7.39  -4.54c
iter:  22 12:06:09  -138.108830c -7.60c -4.53c

Converged after 22 iterations.

Dipole moment: (-159.360510, 0.853838, 0.051693) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -237.535039
Potential:      +30.196333
External:        +0.000000
XC:             +74.209332
Entropy (-ST):   -2.676884
Local:           -3.641014
--------------------------
Free energy:   -139.447272
Extrapolated:  -138.108830

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41503    1.49538
  0   360     -0.40446    1.45447
  0   361     -0.38231    1.36233
  0   362     -0.36792    1.29830

  1   359     -0.34565    1.19381
  1   360     -0.33704    1.15205
  1   361     -0.30981    1.01708
  1   362     -0.29575    0.94683


Fermi level: -0.30639

No gap

Forces in eV/Ang:
  0 Pd   -0.00144   -0.01530    0.01627
  1 Pd   -0.00869    0.01178   -0.00223
  2 Pd   -0.00048    0.02782   -0.00191
  3 Au    0.00002   -0.00659    0.01990
  4 Pd    0.02629   -0.03804    0.02133
  5 Pd    0.00183   -0.03078    0.02379
  6 Pd    0.01645   -0.03010   -0.00157
  7 Pd    0.00499   -0.00873    0.00341
  8 Pd   -0.03260    0.02075   -0.01831
  9 Pd   -0.02920    0.01588   -0.00800
 10 Pd   -0.02172    0.00511   -0.03723
 11 Pd    0.00038   -0.00765   -0.02410
 12 Pd    0.01980    0.01735    0.02879
 13 Pd    0.01751    0.00288    0.04686
 14 Pd    0.05312   -0.04311   -0.03665
 15 Au    0.01015   -0.01510    0.00133
 16 Pd   -0.02166    0.01331   -0.00538
 17 Pd   -0.02122    0.02453   -0.01611
 18 Au   -0.03099    0.02960   -0.02395
 19 Pd   -0.02618    0.01640   -0.03309
 20 Pd   -0.00650    0.01339   -0.02539
 21 Pd    0.00445    0.00362   -0.01218
 22 Pd    0.00274    0.00472    0.02198
 23 Pd    0.01403    0.00865    0.01691
 24 Au   -0.01535    0.01386    0.00735
 25 Pd   -0.01015    0.00157    0.01048
 26 Pd   -0.00658   -0.00170    0.01849
 27 Pd   -0.01939    0.01927    0.02078
 28 Pd    0.03342    0.01605    0.00819
 29 Pd    0.03796   -0.02898   -0.00156
 30 Pd    0.01386   -0.00546    0.02397
 31 Pd    0.01604    0.00101    0.01044
 32 Au   -0.02734    0.02631    0.01556
 33 Au   -0.02369    0.01065    0.00376
 34 Pd   -0.00346    0.00052   -0.03750
 35 Au    0.02635   -0.00753   -0.03676
 36 Pd   -0.00931   -0.02785    0.04749
 37 Au   -0.00831   -0.00640    0.02443
 38 Pd    0.06073   -0.06237   -0.00979
 39 Pd    0.03285   -0.00221   -0.01033
 40 Pd   -0.01973    0.01785   -0.00944
 41 Pd   -0.02230    0.02007   -0.00363
 42 Au   -0.04500    0.03411   -0.00778
 43 Pd   -0.00747    0.00529   -0.02885
 44 Pd   -0.00172   -0.00745   -0.02359
 45 Pd   -0.00775    0.00348   -0.03169
 46 Pd    0.01811   -0.01955    0.00502
 47 Pd    0.01363   -0.01970    0.01152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309336   -0.018065   10.120528    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069971    2.154514   10.081991    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597523    4.021046   10.792180    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.832741    1.785967   10.694050    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258732    3.662113   11.508971    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491808    1.474946   11.554823    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950835    3.294545   12.440397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152918    1.134666   12.490379    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692437    2.891047   13.242192    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913785    0.750036   13.272569    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384209    2.526845   14.074334    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585924    0.371030   14.086744    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080357    2.154214   14.931509    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271465    0.002978   14.946374    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791061    1.798367   15.733408    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.610619    4.020982   15.772655    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508788    1.425950   16.520764    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330585    3.635681   16.541438    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193222    1.086824   17.560509    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998015    3.279005   17.468981    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.919868    0.739626   18.180097    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.685932    2.900358   18.201972    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563241    0.377744   18.891747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.309659    2.606891   18.921799    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.880607    4.404629    9.995205    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705697    6.601821   10.105685    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178621    8.433271   10.819600    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381484    6.230943   10.805910    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857295    8.066468   11.573660    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056166    5.887078   11.521882    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517606    7.739727   12.486258    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.718831    5.526204   12.463808    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286151    7.367410   13.273794    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.446002    5.122649   13.247397    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990195    6.995029   14.089466    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.175375    4.746334   14.063693    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666298    6.631589   14.942377    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885911    4.385175   14.932633    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379288    6.256700   15.775342    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178708    8.433000   15.760219    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097564    5.856947   16.541980    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891763    8.043064   16.523652    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.779248    5.505020   17.630978    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583543    7.681321   17.467643    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.517967    5.137469   18.219527    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284772    7.316034   18.195576    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.162293    4.791084   18.901042    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.900689    7.038862   18.940416    ( 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 12:08:01  -138.140545  -3.37
iter:   2 12:09:17  -138.292682  -3.74  -3.00
iter:   3 12:10:32  -138.172719c -3.98  -2.61
iter:   4 12:11:48  -138.114445c -4.66  -2.85
iter:   5 12:13:05  -138.113893c -5.47  -3.50
iter:   6 12:14:22  -138.113664c -5.57  -3.64
iter:   7 12:15:38  -138.113658c -5.63  -3.79
iter:   8 12:16:54  -138.113775c -6.00  -3.95
iter:   9 12:18:11  -138.113979c -6.24  -4.03c
iter:  10 12:19:28  -138.113630c -6.48  -3.99
iter:  11 12:20:44  -138.113668c -6.57  -4.05c
iter:  12 12:22:01  -138.113562c -6.78  -4.31c
iter:  13 12:23:17  -138.113544c -7.18  -4.47c
iter:  14 12:24:33  -138.113534c -7.31  -4.58c
iter:  15 12:25:49  -138.113540c -7.36  -4.71c
iter:  16 12:27:01  -138.113508c -7.66c -4.70c

Converged after 16 iterations.

Dipole moment: (-159.140258, 1.078005, 0.051213) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -237.010232
Potential:      +29.739584
External:        +0.000000
XC:             +74.132893
Entropy (-ST):   -2.678045
Local:           -3.636730
--------------------------
Free energy:   -139.452530
Extrapolated:  -138.113508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41482    1.49575
  0   360     -0.40447    1.45570
  0   361     -0.38214    1.36293
  0   362     -0.36741    1.29733

  1   359     -0.34547    1.19439
  1   360     -0.33699    1.15327
  1   361     -0.30955    1.01730
  1   362     -0.29578    0.94850


Fermi level: -0.30609

No gap

Forces in eV/Ang:
  0 Pd   -0.00312   -0.00576    0.01758
  1 Pd   -0.00079    0.00429    0.00397
  2 Pd    0.00653    0.00404    0.00456
  3 Au    0.00303   -0.00012    0.00760
  4 Pd    0.00118   -0.01243    0.01376
  5 Pd   -0.00159   -0.00573    0.00780
  6 Pd    0.01216   -0.01838   -0.00406
  7 Pd   -0.00242    0.00653    0.00873
  8 Pd   -0.01571    0.00834   -0.01388
  9 Pd   -0.00769    0.00353   -0.00038
 10 Pd   -0.00212   -0.00489   -0.01757
 11 Pd    0.00805   -0.01417   -0.00581
 12 Pd    0.00410    0.00359    0.01155
 13 Pd    0.00116    0.00183    0.03108
 14 Pd    0.02022   -0.01357   -0.02252
 15 Au   -0.00829   -0.00945   -0.00256
 16 Pd   -0.01062    0.00018    0.00879
 17 Pd   -0.00641    0.01383   -0.00416
 18 Au   -0.01093    0.01140   -0.01257
 19 Pd   -0.00729    0.00379   -0.01346
 20 Pd   -0.00468    0.00747   -0.01918
 21 Pd   -0.00772    0.00686   -0.00898
 22 Pd   -0.00027    0.00434    0.00141
 23 Pd    0.00701    0.00937    0.00658
 24 Au   -0.00677    0.00483    0.00249
 25 Pd   -0.01073    0.00314    0.01574
 26 Pd    0.00569   -0.00660    0.01500
 27 Pd    0.00369   -0.00392    0.02476
 28 Pd    0.01381    0.00254    0.00165
 29 Pd    0.00799   -0.00333    0.00062
 30 Pd   -0.00070   -0.00530    0.02377
 31 Pd    0.00253    0.00299    0.01002
 32 Au   -0.00327   -0.00142    0.01067
 33 Au    0.00168   -0.00107    0.00253
 34 Pd    0.00452    0.00242   -0.02231
 35 Au    0.00885   -0.00615   -0.02747
 36 Pd   -0.00261   -0.00222    0.02932
 37 Au    0.00129   -0.00478    0.00804
 38 Pd    0.02807   -0.02290   -0.00708
 39 Pd    0.01283    0.00534   -0.00158
 40 Pd   -0.01488    0.01325    0.00393
 41 Pd   -0.01005    0.01291    0.00804
 42 Au   -0.01281    0.00893   -0.00173
 43 Pd   -0.00327    0.00103   -0.01334
 44 Pd   -0.00526    0.00258   -0.01042
 45 Pd   -0.00134    0.00499   -0.02252
 46 Pd    0.00826   -0.00802   -0.00850
 47 Pd   -0.00701    0.00005    0.00516

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.970    34.970   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.813   132.813   1.2% |
Hamiltonian:                                22.499     0.143   0.0% |
 Atomic:                                     3.892     2.801   0.0% |
  XC Correction:                             1.091     1.091   0.0% |
 Calculate atomic Hamiltonians:             12.641    12.641   0.1% |
 Communicate:                                0.003     0.003   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.089     0.089   0.0% |
 XC 3D grid:                                 5.729     5.729   0.1% |
LCAO initialization:                       159.176     0.488   0.0% |
 LCAO eigensolver:                           8.926     0.003   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.531     0.531   0.0% |
  Potential matrix:                          8.220     8.220   0.1% |
  Sum over cells:                            0.064     0.064   0.0% |
 LCAO to grid:                             148.252   148.252   1.4% ||
 Set positions (LCAO WFS):                   1.510     0.254   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.844     0.844   0.0% |
  ST tci:                                    0.354     0.354   0.0% |
  mktci:                                     0.057     0.057   0.0% |
PWDescriptor:                                0.842     0.842   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               10239.683   298.112   2.8% ||
 Davidson:                                8585.449  1464.829  13.8% |-----|
  Apply H:                                 939.261   918.860   8.6% |--|
   HMM T:                                   20.400    20.400   0.2% |
  Subspace diag:                          1546.338     0.042   0.0% |
   calc_h_matrix:                         1192.222   248.382   2.3% ||
    Apply H:                               943.840   918.857   8.6% |--|
     HMM T:                                 24.983    24.983   0.2% |
   diagonalize:                             21.742    21.742   0.2% |
   rotate_psi:                             332.331   332.331   3.1% ||
  calc. matrices:                         3270.217  1412.387  13.3% |----|
   Apply H:                               1857.830  1817.535  17.1% |------|
    HMM T:                                  40.295    40.295   0.4% |
  diagonalize:                             784.655   784.655   7.4% |--|
  rotate_psi:                              580.150   580.150   5.5% |-|
 Density:                                  866.770     0.008   0.0% |
  Atomic density matrices:                   1.691     1.691   0.0% |
  Mix:                                     319.405   319.405   3.0% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          545.559   545.552   5.1% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              461.617     2.624   0.0% |
  Atomic:                                   89.879    66.159   0.6% |
   XC Correction:                           23.720    23.720   0.2% |
  Calculate atomic Hamiltonians:           252.901   252.901   2.4% ||
  Communicate:                               0.120     0.120   0.0% |
  Poisson:                                   1.414     1.414   0.0% |
  XC 3D grid:                              114.678   114.678   1.1% |
 Orthonormalize:                            27.735     0.003   0.0% |
  calc_s_matrix:                             5.132     5.132   0.0% |
  inverse-cholesky:                          0.468     0.468   0.0% |
  projections:                              14.921    14.921   0.1% |
  rotate_psi_s:                              7.211     7.211   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.717    52.717   0.5% |
-------------------------------------------------------------------
Total:                                             10642.752 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 12:27:26 2023
