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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 06:23:08 2023
Arch:   x86_64
Pid:    74785
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: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

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

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.07 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                AAu            PPd                
          Au             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     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 Au     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 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 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 06:26:50  -177.451997
iter:   2 06:27:46  -168.019281  -1.29  -1.20
iter:   3 06:28:42  -177.460937  -1.48  -1.26
iter:   4 06:29:39  -160.286245  -1.44  -1.23
iter:   5 06:30:49  -150.015723  -0.67  -1.32
iter:   6 06:32:09  -144.640799  -1.57  -1.65
iter:   7 06:33:29  -140.549040  -2.09  -1.78
iter:   8 06:34:49  -138.393940  -1.95  -1.83
iter:   9 06:36:09  -139.185718  -2.41  -1.96
iter:  10 06:37:29  -137.588659  -2.46  -1.97
iter:  11 06:38:49  -137.513910  -3.01  -2.14
iter:  12 06:40:09  -137.351185c -2.94  -2.19
iter:  13 06:41:29  -137.198646c -3.27  -2.27
iter:  14 06:42:49  -137.373986c -3.20  -2.37
iter:  15 06:44:08  -137.135852c -3.45  -2.39
iter:  16 06:45:32  -137.054622c -3.85  -2.54
iter:  17 06:46:54  -137.051048c -3.63  -2.69
iter:  18 06:48:13  -137.022981c -4.09  -2.85
iter:  19 06:49:28  -137.011852c -4.31  -2.89
iter:  20 06:50:44  -137.008770c -4.61  -3.05
iter:  21 06:52:03  -137.011462c -4.94  -3.06
iter:  22 06:53:20  -137.004461c -4.93  -3.12
iter:  23 06:54:41  -137.004244c -4.60  -3.21
iter:  24 06:56:02  -137.004473c -4.99  -3.37
iter:  25 06:57:21  -137.003602c -5.38  -3.42
iter:  26 06:58:35  -137.002680c -5.99  -3.59
iter:  27 06:59:48  -137.003891c -5.63  -3.68
iter:  28 07:01:03  -137.002727c -6.19  -3.73
iter:  29 07:02:18  -137.002944c -6.50  -3.92
iter:  30 07:03:34  -137.002613c -6.16  -3.99
iter:  31 07:04:50  -137.002655c -6.42  -4.21c
iter:  32 07:05:59  -137.002468c -7.07  -4.20c
iter:  33 07:07:17  -137.002695c -7.13  -4.37c
iter:  34 07:08:37  -137.002321c -7.22  -4.32c
iter:  35 07:09:54  -137.002393c -7.50c -4.50c

Converged after 35 iterations.

Dipole moment: (-157.026574, -0.021796, -0.089750) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -222.366294
Potential:      +24.701426
External:        +0.000000
XC:             +65.175521
Entropy (-ST):   -2.550956
Local:           -3.237569
--------------------------
Free energy:   -138.277871
Extrapolated:  -137.002393

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39538    1.56085
  0   355     -0.38431    1.52173
  0   356     -0.35057    1.38849
  0   357     -0.32260    1.26380

  1   354     -0.32699    1.28408
  1   355     -0.31794    1.24201
  1   356     -0.28566    1.08527
  1   357     -0.27568    1.03557


Fermi level: -0.26856

No gap

Forces in eV/Ang:
  0 Pd    0.09463   -0.04432    0.49752
  1 Pd   -0.05957   -0.09713    0.43517
  2 Pd    0.00973    0.07914   -0.02471
  3 Au    0.08819   -0.06846   -0.36684
  4 Pd   -0.03550   -0.19897   -0.34121
  5 Pd    0.10840   -0.02955   -0.19877
  6 Pd   -0.14512    0.00878    0.07564
  7 Pd   -0.08810    0.03027   -0.04635
  8 Pd   -0.01818   -0.11939   -0.15884
  9 Pd   -0.06854   -0.16951    0.04886
 10 Pd    0.24234   -0.16848   -0.20035
 11 Pd    0.00246   -0.04097   -0.25638
 12 Pd   -0.09039    0.10868   -0.34297
 13 Pd    0.23852    0.08368   -0.53997
 14 Au   -0.39528   -0.11729   -0.06850
 15 Au    0.02045    0.10943    0.20326
 16 Au   -0.03627   -0.15538   -0.07808
 17 Pd    0.31345    0.20575   -0.21240
 18 Au    0.54930   -0.06927    0.58042
 19 Pd    0.16087    0.06958    0.24508
 20 Pd    0.10540   -0.11319    0.06068
 21 Pd   -0.25597    0.09523    0.20587
 22 Pd   -0.27389   -0.04071   -0.12413
 23 Au   -0.12643    0.15022    0.41183
 24 Pd    0.11045   -0.02738    0.33107
 25 Pd    0.08906   -0.03848    0.45942
 26 Pd   -0.18171    0.04873    0.04594
 27 Pd   -0.11648    0.12431   -0.04982
 28 Pd    0.10333    0.03005   -0.22191
 29 Au   -0.00114    0.03352   -0.63023
 30 Pd   -0.04747    0.26088   -0.29433
 31 Pd   -0.11902    0.03755   -0.24426
 32 Pd    0.06468    0.20725    0.13146
 33 Au    0.23502   -0.06029   -0.35720
 34 Pd   -0.09191    0.07365    0.17799
 35 Pd    0.11773   -0.09757    0.27335
 36 Au   -0.32961    0.21656   -0.21305
 37 Pd   -0.36763    0.03259   -0.16695
 38 Pd    0.38465    0.10822    0.03533
 39 Pd   -0.00797   -0.17208   -0.13956
 40 Pd    0.12932    0.03533   -0.09881
 41 Pd   -0.28057   -0.24678    0.17534
 42 Pd   -0.18675   -0.09771    0.45586
 43 Au    0.05222   -0.35844    0.87630
 44 Pd   -0.09551    0.12181    0.06566
 45 Pd    0.16151   -0.01328   -0.05157
 46 Au    0.07645    0.14276    0.07250
 47 Pd   -0.03639    0.12999   -0.44117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290349   -0.004432   10.049752    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.070115    2.188932   10.043517    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589080    4.038763   10.816915    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801740    1.825358   10.782702    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277336    3.644511   11.604652    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496540    1.462808   11.618896    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959154    3.298846   12.465724    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169669    1.102349   12.453525    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688695    2.919587   13.261662    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888474    0.715931   13.282433    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407527    2.548238   14.076898    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588352    0.362344   14.071296    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067033    2.209513   14.882023    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304738    0.008368   14.862323    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.753392    1.820476   15.728856    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590152    4.041792   15.756033    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.482073    1.450225   16.547285    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312230    3.684984   16.533853    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.233409    1.092395   17.432522    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989752    3.304925   17.398987    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905868    0.721563   18.199934    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664917    2.941050   18.214454    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560718    0.362370   19.000840    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370650    2.580108   19.054436    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882303    4.394552   10.033107    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675350    6.592087   10.045942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160308    8.433012   10.823981    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371645    6.241925   10.814404    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881591    8.064703   11.616583    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.075958    5.866406   11.575751    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559291    7.721345   12.428727    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756949    5.500367   12.433734    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.287354    7.349542   13.290693    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.509202    5.124142   13.241827    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964474    6.969741   14.114733    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190252    4.753973   14.124268    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.633483    6.617591   14.895015    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.834495    4.400549   14.899625    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.421758    6.240316   15.739240    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177682    8.410931   15.721750    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089004    5.866586   16.545212    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.843201    8.037021   16.572627    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750176    5.486842   17.420066    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.569259    7.659414   17.462110    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476149    5.142353   18.200432    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297037    7.327489   18.188709    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.186124    4.778007   19.020503    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970027    6.975375   18.969135    ( 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 07:11:46  -153.984017  -1.25
iter:   2 07:13:04  -220.532116  -0.83  -1.65
iter:   3 07:14:20  -146.337687  -1.49  -1.30
iter:   4 07:15:36  -139.232228  -1.98  -1.87
iter:   5 07:16:53  -138.026276  -2.58  -2.20
iter:   6 07:18:09  -137.953431  -3.02  -2.35
iter:   7 07:19:26  -137.632545  -2.85  -2.34
iter:   8 07:20:43  -137.482827  -3.74  -2.50
iter:   9 07:22:00  -137.440102c -3.61  -2.66
iter:  10 07:23:16  -137.424457c -3.81  -2.78
iter:  11 07:24:33  -137.418578c -4.43  -2.94
iter:  12 07:25:45  -137.417528c -4.74  -3.00
iter:  13 07:26:43  -137.420179c -4.85  -3.00
iter:  14 07:27:42  -137.409810c -4.39  -3.07
iter:  15 07:28:41  -137.409825c -4.79  -3.28
iter:  16 07:29:35  -137.409866c -5.42  -3.42
iter:  17 07:30:33  -137.409147c -5.23  -3.47
iter:  18 07:31:31  -137.408737c -5.41  -3.65
iter:  19 07:32:43  -137.412310c -5.45  -3.74
iter:  20 07:34:03  -137.408865c -6.08  -3.55
iter:  21 07:35:22  -137.408910c -6.35  -3.95
iter:  22 07:36:42  -137.409015c -6.39  -4.00c
iter:  23 07:38:01  -137.408819c -6.57  -4.05c
iter:  24 07:39:20  -137.408677c -6.70  -4.14c
iter:  25 07:40:40  -137.408939c -7.04  -4.26c
iter:  26 07:42:00  -137.408546c -6.99  -4.18c
iter:  27 07:43:20  -137.408690c -7.26  -4.32c
iter:  28 07:44:40  -137.408761c -7.20  -4.49c
iter:  29 07:46:00  -137.408689c -7.44c -4.57c

Converged after 29 iterations.

Dipole moment: (-157.447302, -1.228220, -0.092504) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -235.782891
Potential:      +36.400942
External:        +0.000000
XC:             +66.448004
Entropy (-ST):   -2.551192
Local:           -3.199148
--------------------------
Free energy:   -138.684285
Extrapolated:  -137.408689

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39717    1.54262
  0   355     -0.38762    1.50805
  0   356     -0.35413    1.37362
  0   357     -0.32829    1.25753

  1   354     -0.33168    1.27327
  1   355     -0.32468    1.24057
  1   356     -0.29499    1.09663
  1   357     -0.28208    1.03239


Fermi level: -0.27560

No gap

Forces in eV/Ang:
  0 Pd    0.05700    0.01018    0.18036
  1 Pd   -0.00698   -0.05359    0.24860
  2 Pd    0.02154   -0.04413   -0.06862
  3 Au    0.06032   -0.08351   -0.17991
  4 Pd   -0.00592   -0.01840   -0.24040
  5 Pd   -0.03503    0.07526   -0.20199
  6 Pd   -0.03692    0.00899   -0.00691
  7 Pd    0.02732    0.05040   -0.02946
  8 Pd   -0.00355   -0.03089   -0.02584
  9 Pd    0.01292   -0.03515   -0.13850
 10 Pd   -0.03585    0.01645   -0.05988
 11 Pd   -0.05665    0.06593   -0.07780
 12 Pd   -0.06192   -0.06210   -0.01417
 13 Pd    0.01629   -0.03083    0.08923
 14 Au   -0.04667    0.02530   -0.02775
 15 Au   -0.05666    0.09021   -0.06258
 16 Au    0.18379   -0.15385    0.01984
 17 Pd    0.09492   -0.11386    0.08941
 18 Au   -0.00504    0.04604    0.20728
 19 Pd    0.05645    0.04287    0.15978
 20 Pd    0.11105   -0.00850    0.07700
 21 Pd   -0.06800    0.00579    0.08611
 22 Pd   -0.15648    0.06125   -0.07864
 23 Au   -0.11097    0.10570    0.01758
 24 Pd    0.08324   -0.09540    0.15456
 25 Pd    0.05449   -0.02085    0.19312
 26 Pd   -0.01983    0.02025    0.04713
 27 Pd    0.02938    0.03765   -0.04847
 28 Pd   -0.06671    0.05144   -0.14419
 29 Au   -0.14361    0.06190   -0.25343
 30 Pd   -0.02548    0.01318    0.01701
 31 Pd   -0.06725    0.02691    0.04867
 32 Pd    0.07251   -0.06722   -0.08530
 33 Au    0.05051    0.02660    0.05925
 34 Pd   -0.11107   -0.00788   -0.15816
 35 Pd   -0.00892    0.09010   -0.16623
 36 Au    0.10253    0.00984    0.05341
 37 Pd    0.02883    0.00745   -0.04226
 38 Pd   -0.08036    0.08723   -0.04775
 39 Pd   -0.07381    0.00721    0.00196
 40 Pd    0.08425   -0.07121    0.00630
 41 Pd    0.05801   -0.03546   -0.02075
 42 Pd   -0.04356   -0.08389    0.19954
 43 Au    0.01095   -0.00535    0.27917
 44 Pd    0.04448   -0.07235    0.09198
 45 Pd    0.10725   -0.05368    0.00411
 46 Au    0.00912    0.05694    0.00943
 47 Pd   -0.04202    0.04078   -0.14295

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.299233   -0.004035   10.081710    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068095    2.180422   10.082697    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591932    4.034847   10.807954    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.810909    1.813706   10.753339    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275914    3.638371   11.568311    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494316    1.471535   11.590070    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951771    3.300127   12.466339    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171333    1.109166   12.448984    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687904    2.913450   13.255382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.888738    0.708293   13.266265    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.407805    2.546996   14.065604    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581399    0.369695   14.056699    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057625    2.203949   14.873607    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311386    0.006184   14.862858    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.739944    1.821323   15.724096    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583547    4.055068   15.752249    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.504082    1.428191   16.548220    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330052    3.674910   16.540776    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.243459    1.096740   17.469417    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999855    3.311575   17.423496    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.921641    0.718313   18.210629    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.651539    2.943616   18.229096    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.536056    0.369149   18.988709    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354479    2.596089   19.064611    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894736    4.382229   10.058642    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683816    6.588762   10.078737    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154327    8.436462   10.830699    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373013    6.248994   10.807447    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875354    8.071645   11.594451    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.058187    5.874708   11.532184    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555219    7.728044   12.425109    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.746325    5.504423   12.435002    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297573    7.345262   13.282705    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.520011    5.126259   13.242209    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948961    6.970199   14.098644    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191437    4.763212   14.109036    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.639749    6.623015   14.897476    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.830914    4.402103   14.891157    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.419300    6.253200   15.734025    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168405    8.408479   15.719281    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101930    5.858472   16.544071    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.844919    8.027843   16.573469    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.741164    5.474576   17.453584    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571627    7.651788   17.513640    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479790    5.135777   18.213076    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313430    7.320597   18.188215    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188737    4.787818   19.023077    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964127    6.982941   18.942895    ( 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 07:48:00  -143.828879  -1.80
iter:   2 07:49:20  -179.487023  -1.23  -1.85
iter:   3 07:50:41  -141.875029  -1.85  -1.47
iter:   4 07:52:01  -138.191174  -2.36  -2.06
iter:   5 07:53:14  -137.705119  -3.05  -2.45
iter:   6 07:54:31  -137.684448  -3.56  -2.63
iter:   7 07:55:47  -137.560200c -3.42  -2.63
iter:   8 07:57:03  -137.533056c -4.47  -2.83
iter:   9 07:58:20  -137.523158c -4.09  -2.97
iter:  10 07:59:36  -137.520712c -4.62  -3.15
iter:  11 08:00:52  -137.521958c -5.02  -3.24
iter:  12 08:02:09  -137.522422c -4.99  -3.28
iter:  13 08:03:25  -137.522316c -5.20  -3.22
iter:  14 08:04:42  -137.517367c -4.97  -3.36
iter:  15 08:05:59  -137.517286c -5.72  -3.57
iter:  16 08:07:16  -137.517002c -6.03  -3.67
iter:  17 08:08:32  -137.517189c -5.90  -3.71
iter:  18 08:09:48  -137.516800c -5.99  -3.87
iter:  19 08:11:03  -137.518133c -5.93  -3.88
iter:  20 08:12:19  -137.517054c -6.58  -3.87
iter:  21 08:13:36  -137.517172c -6.82  -4.20c
iter:  22 08:14:52  -137.517161c -6.93  -4.30c
iter:  23 08:16:10  -137.517316c -6.99  -4.41c
iter:  24 08:17:27  -137.517188c -7.38  -4.41c
iter:  25 08:18:45  -137.517313c -7.59c -4.56c

Converged after 25 iterations.

Dipole moment: (-157.837682, -1.447412, -0.091151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -238.476177
Potential:      +38.524103
External:        +0.000000
XC:             +66.931296
Entropy (-ST):   -2.542336
Local:           -3.225367
--------------------------
Free energy:   -138.788481
Extrapolated:  -137.517313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40145    1.52530
  0   355     -0.39660    1.50752
  0   356     -0.36364    1.37528
  0   357     -0.33644    1.25296

  1   354     -0.34256    1.28137
  1   355     -0.33148    1.22960
  1   356     -0.30345    1.09333
  1   357     -0.28965    1.02463


Fermi level: -0.28473

No gap

Forces in eV/Ang:
  0 Pd    0.01565    0.02063   -0.00625
  1 Pd    0.04107   -0.02312    0.02376
  2 Pd    0.03967   -0.02127   -0.00830
  3 Au    0.03835   -0.04058   -0.10482
  4 Pd   -0.06169    0.06659   -0.12431
  5 Pd   -0.02628    0.04722   -0.12179
  6 Pd    0.01840    0.03029    0.02744
  7 Pd   -0.03806   -0.00515    0.13406
  8 Pd   -0.01355    0.02164   -0.05863
  9 Pd    0.01125    0.05169   -0.07855
 10 Pd   -0.06179    0.04581   -0.02625
 11 Pd   -0.02169    0.00782   -0.01671
 12 Pd   -0.01652   -0.02158    0.06326
 13 Pd   -0.03068   -0.02182    0.08803
 14 Au    0.07563    0.01782    0.02836
 15 Au    0.01116   -0.08097    0.04418
 16 Au    0.03644    0.02032   -0.02351
 17 Pd   -0.02150   -0.05582    0.01374
 18 Au   -0.00387    0.01306    0.13463
 19 Pd    0.00940   -0.03044    0.07581
 20 Pd   -0.01516    0.04775   -0.00019
 21 Pd    0.03815   -0.01518   -0.02860
 22 Pd   -0.04513    0.07572    0.00292
 23 Au   -0.09196    0.03587   -0.01630
 24 Pd    0.04591   -0.07702    0.05344
 25 Pd    0.02655   -0.02144    0.04459
 26 Pd    0.03277    0.01248   -0.03181
 27 Pd   -0.00496   -0.03153   -0.03569
 28 Pd   -0.04384    0.00272   -0.09012
 29 Au   -0.02410   -0.01657   -0.15847
 30 Pd   -0.02053    0.00120    0.16548
 31 Pd   -0.03581    0.02933    0.13036
 32 Pd   -0.03514   -0.02591   -0.08204
 33 Au   -0.03238   -0.00050   -0.02908
 34 Pd    0.03168   -0.00590   -0.11402
 35 Pd   -0.02667    0.01251   -0.12390
 36 Au    0.00337    0.04495    0.08760
 37 Pd    0.04967    0.00626    0.01357
 38 Pd   -0.06240   -0.02543    0.03948
 39 Pd    0.00199    0.04966    0.04099
 40 Pd   -0.00799   -0.06802   -0.09001
 41 Pd    0.09419    0.01777   -0.17505
 42 Pd    0.07415   -0.02220    0.08302
 43 Au    0.01049   -0.01549    0.14760
 44 Pd    0.02701   -0.05227    0.01001
 45 Pd    0.00904   -0.00355   -0.02015
 46 Au    0.00471    0.00037    0.03106
 47 Pd   -0.00680    0.00368    0.02989

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305714   -0.001388   10.097677    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072559    2.173005   10.105070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598705    4.031092   10.803131    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.820640    1.802897   10.723923    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266342    3.643557   11.533723    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490775    1.481249   11.560036    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950192    3.304969   12.471150    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165780    1.111326   12.465720    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685521    2.913043   13.243235    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889785    0.711082   13.249473    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401462    2.551408   14.055721    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575709    0.373222   14.046375    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050859    2.199798   14.876110    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311826    0.003055   14.870432    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.741782    1.823063   15.725638    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.582790    4.049742   15.758932    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.517285    1.421193   16.544533    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.336753    3.665115   16.543373    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.251881    1.099594   17.507907    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006540    3.310471   17.445832    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926510    0.722747   18.215253    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.649421    2.943344   18.232576    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.517719    0.382033   18.983330    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.334158    2.608651   19.070043    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906987    4.366409   10.079018    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691623    6.584111   10.101836    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154967    8.439994   10.829207    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371747    6.248408   10.799292    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867756    8.074959   11.571221    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.047994    5.875854   11.487321    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550327    7.733206   12.444312    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736109    5.510457   12.451587    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297124    7.341909   13.269316    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.521768    5.126434   13.234918    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946646    6.970229   14.078087    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189228    4.767593   14.088303    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.639538    6.633447   14.908778    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.833117    4.403883   14.888278    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.413156    6.255544   15.737931    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165070    8.412937   15.722814    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.106945    5.846113   16.530020    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.856234    8.024540   16.550747    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.746434    5.465850   17.482345    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.574497    7.643345   17.562309    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484096    5.127035   18.219927    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.322471    7.317341   18.184703    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.191113    4.792949   19.029117    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960575    6.987562   18.932972    ( 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 08:20:38  -139.311629  -2.06
iter:   2 08:21:55  -149.420337  -1.86  -2.13
iter:   3 08:23:12  -138.676633  -2.33  -1.78
iter:   4 08:24:29  -137.662334  -2.96  -2.29
iter:   5 08:25:46  -137.610536  -3.50  -2.76
iter:   6 08:27:03  -137.592692c -4.07  -2.86
iter:   7 08:28:20  -137.578329c -4.52  -3.00
iter:   8 08:29:37  -137.575029c -4.43  -3.15
iter:   9 08:30:54  -137.574802c -4.88  -3.29
iter:  10 08:32:11  -137.574563c -5.14  -3.38
iter:  11 08:33:27  -137.575485c -5.34  -3.38
iter:  12 08:34:43  -137.572705c -5.12  -3.47
iter:  13 08:35:59  -137.572282c -5.66  -3.76
iter:  14 08:37:10  -137.572493c -6.18  -3.76
iter:  15 08:38:09  -137.572033c -6.14  -3.89
iter:  16 08:39:09  -137.571822c -5.99  -3.94
iter:  17 08:40:09  -137.572349c -6.37  -4.07c
iter:  18 08:41:09  -137.572021c -6.90  -4.18c
iter:  19 08:42:08  -137.572017c -7.13  -4.35c
iter:  20 08:43:23  -137.572223c -6.97  -4.40c
iter:  21 08:44:44  -137.572130c -7.31  -4.44c
iter:  22 08:46:05  -137.572131c -7.57c -4.59c

Converged after 22 iterations.

Dipole moment: (-158.438869, -1.369090, -0.089241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -241.295168
Potential:      +40.750065
External:        +0.000000
XC:             +67.457219
Entropy (-ST):   -2.530812
Local:           -3.218840
--------------------------
Free energy:   -138.837537
Extrapolated:  -137.572131

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40785    1.51416
  0   355     -0.40566    1.50605
  0   356     -0.37471    1.38223
  0   357     -0.34421    1.24509

  1   354     -0.35201    1.28138
  1   355     -0.33922    1.22148
  1   356     -0.30997    1.07881
  1   357     -0.29761    1.01716


Fermi level: -0.29418

No gap

Forces in eV/Ang:
  0 Pd   -0.00862   -0.00196   -0.02959
  1 Pd    0.04407   -0.00300   -0.04766
  2 Pd   -0.00926    0.00530   -0.01093
  3 Au    0.02151   -0.00663   -0.05574
  4 Pd   -0.01013    0.03600   -0.03311
  5 Pd    0.00552   -0.01628   -0.02845
  6 Pd    0.00156    0.00889    0.02351
  7 Pd   -0.05174    0.00916    0.08938
  8 Pd   -0.01488    0.02805   -0.03656
  9 Pd    0.00113    0.06867    0.00892
 10 Pd   -0.05476    0.03466   -0.01348
 11 Pd   -0.00681    0.03268   -0.02788
 12 Pd    0.02923    0.02271    0.10534
 13 Pd   -0.02339    0.00073    0.12791
 14 Au    0.05073    0.00686   -0.00959
 15 Au    0.02221   -0.03378   -0.01199
 16 Au    0.02299    0.00917    0.00023
 17 Pd   -0.03075   -0.01335   -0.00977
 18 Au   -0.07197    0.00257    0.06149
 19 Pd   -0.02178   -0.02076    0.00582
 20 Pd   -0.03192    0.01728   -0.03500
 21 Pd    0.04469   -0.01572   -0.02939
 22 Pd    0.02231    0.03406    0.00409
 23 Au   -0.02299   -0.02283   -0.01227
 24 Pd    0.04135   -0.03497   -0.00343
 25 Pd    0.00270   -0.01789    0.00597
 26 Pd    0.01832   -0.00164   -0.06231
 27 Pd   -0.03180   -0.00821   -0.03717
 28 Pd    0.01022   -0.03443   -0.03689
 29 Au    0.04804   -0.04212   -0.06371
 30 Pd   -0.02453    0.00333    0.08723
 31 Pd    0.00109    0.02669    0.06766
 32 Pd   -0.03074   -0.00116   -0.00566
 33 Au   -0.09260    0.00822    0.03020
 34 Pd    0.00390    0.01331   -0.07197
 35 Pd   -0.02604   -0.02129   -0.06428
 36 Au    0.03924   -0.06089    0.10778
 37 Pd    0.04063   -0.01849    0.07389
 38 Pd   -0.03275   -0.06375    0.02008
 39 Pd    0.03592    0.02183   -0.00554
 40 Pd   -0.01457   -0.01369   -0.05854
 41 Pd    0.01648    0.02823   -0.04810
 42 Pd    0.05722    0.03004    0.00100
 43 Au   -0.01704    0.04360    0.04966
 44 Pd    0.02969   -0.00352   -0.00608
 45 Pd   -0.01691   -0.00695   -0.01334
 46 Au   -0.00010   -0.02621    0.00065
 47 Pd    0.02697    0.00602    0.00706

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307713   -0.001025   10.103540    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.079518    2.169163   10.110891    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599649    4.030543   10.799042    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827771    1.797297   10.703153    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262021    3.648620   11.513891    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490625    1.482654   11.543509    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948578    3.307729   12.476070    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156954    1.114180   12.482092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682625    2.915709   13.233496    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890055    0.719974   13.244198    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392819    2.556802   14.049059    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572305    0.379603   14.036972    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051621    2.201461   14.889445    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310251    0.002275   14.888884    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.746454    1.824254   15.723884    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.584903    4.045612   15.759191    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526863    1.417233   16.543447    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337531    3.659888   16.542965    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.247043    1.101087   17.533583    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007105    3.308333   17.456665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.925727    0.725614   18.213174    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.652601    2.941686   18.231929    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.511817    0.391082   18.980484    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.322908    2.611402   19.072374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918082    4.355506   10.088414    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.695500    6.579783   10.114627    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156382    8.441323   10.821067    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.366763    6.248395   10.790797    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866624    8.072022   11.556163    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.049646    5.871436   11.458578    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544876    7.736743   12.460422    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.731735    5.516489   12.465024    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294214    7.340904   13.264235    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.511365    5.127728   13.236140    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944265    6.972389   14.060831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185482    4.766704   14.072480    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.644806    6.629100   14.926661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.837840    4.402072   14.896259    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.407732    6.249238   15.741241    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167973    8.416374   15.722252    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108341    5.839877   16.517529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861001    8.025661   16.538451    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.754161    5.465799   17.496062    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573353    7.645088   17.591899    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489621    5.123674   18.222784    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325183    7.314540   18.181653    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.192318    4.792377   19.031408    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962516    6.991045   18.926506    ( 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 08:48:03  -137.973561  -2.42
iter:   2 08:49:24  -137.887530  -2.78  -2.45
iter:   3 08:50:44  -137.712816c -3.44  -2.57
iter:   4 08:52:04  -137.630550c -3.94  -2.70
iter:   5 08:53:24  -137.601426c -4.49  -2.88
iter:   6 08:54:45  -137.597194c -4.56  -3.19
iter:   7 08:56:06  -137.595717c -4.86  -3.32
iter:   8 08:57:26  -137.594908c -5.04  -3.44
iter:   9 08:58:47  -137.595434c -5.47  -3.55
iter:  10 09:00:07  -137.594709c -5.47  -3.63
iter:  11 09:01:27  -137.596776c -5.58  -3.54
iter:  12 09:02:46  -137.594482c -5.75  -3.60
iter:  13 09:04:02  -137.594477c -6.29  -3.92
iter:  14 09:05:19  -137.594373c -6.37  -3.99
iter:  15 09:06:36  -137.594480c -6.21  -4.12c
iter:  16 09:07:52  -137.594064c -6.74  -4.26c
iter:  17 09:09:08  -137.594421c -6.90  -4.24c
iter:  18 09:10:24  -137.594157c -7.09  -4.33c
iter:  19 09:11:40  -137.594202c -7.19  -4.48c
iter:  20 09:12:56  -137.594204c -7.48c -4.62c

Converged after 20 iterations.

Dipole moment: (-158.395135, -1.153472, -0.084629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -243.509797
Potential:      +42.545211
External:        +0.000000
XC:             +67.843421
Entropy (-ST):   -2.522983
Local:           -3.211547
--------------------------
Free energy:   -138.855696
Extrapolated:  -137.594204

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41341    1.50991
  0   355     -0.41183    1.50403
  0   356     -0.38235    1.38622
  0   357     -0.34972    1.23944

  1   354     -0.35705    1.27364
  1   355     -0.34521    1.21805
  1   356     -0.31392    1.06510
  1   357     -0.30291    1.01010


Fermi level: -0.30089

No gap

Forces in eV/Ang:
  0 Pd   -0.01254   -0.00913   -0.01312
  1 Pd    0.02009    0.00264   -0.03481
  2 Pd   -0.00751    0.00708   -0.00539
  3 Au    0.01256   -0.02059   -0.00768
  4 Pd    0.00858    0.01031    0.01899
  5 Pd    0.01270   -0.02651    0.00947
  6 Pd   -0.00249   -0.01164    0.01178
  7 Pd   -0.01094    0.00658    0.02368
  8 Pd   -0.02594    0.01931   -0.03306
  9 Pd   -0.02390    0.03721   -0.00729
 10 Pd   -0.01195    0.01198    0.00150
 11 Pd    0.01366   -0.01162   -0.00109
 12 Pd    0.00654    0.02252    0.07489
 13 Pd    0.00521   -0.00183    0.08597
 14 Au    0.04567    0.00264   -0.00387
 15 Au    0.01790   -0.04707    0.00402
 16 Au   -0.02725    0.01910   -0.00519
 17 Pd   -0.01941    0.01522   -0.01371
 18 Au   -0.03888   -0.01254    0.01827
 19 Pd   -0.01326   -0.00285   -0.02074
 20 Pd   -0.03047   -0.00750   -0.04456
 21 Pd    0.01457    0.00205   -0.03904
 22 Pd    0.02254    0.00062    0.01804
 23 Au    0.01940   -0.03040    0.01320
 24 Pd    0.02754   -0.00175   -0.03188
 25 Pd   -0.01479   -0.00443   -0.02234
 26 Pd    0.00284   -0.01402   -0.01562
 27 Pd   -0.00695    0.00422    0.01063
 28 Pd    0.00926   -0.01963   -0.00711
 29 Au    0.02389   -0.01356   -0.00871
 30 Pd   -0.00010    0.00293    0.03653
 31 Pd    0.00115    0.00380    0.02517
 32 Pd   -0.02181    0.00912    0.00427
 33 Au   -0.04014    0.02255   -0.01066
 34 Pd    0.01099    0.00797   -0.01687
 35 Pd   -0.01702   -0.01475   -0.02356
 36 Au   -0.01180   -0.00853    0.06561
 37 Pd    0.00337   -0.00233    0.05172
 38 Pd    0.02350   -0.02603    0.00904
 39 Pd    0.00530   -0.00693   -0.01165
 40 Pd   -0.01114    0.02036   -0.02038
 41 Pd   -0.02023    0.01979    0.00222
 42 Pd    0.01865    0.02894   -0.02630
 43 Au   -0.01126    0.02440    0.00432
 44 Pd    0.01533    0.02568   -0.01784
 45 Pd   -0.00350   -0.00753   -0.02057
 46 Au    0.00956   -0.01920   -0.02539
 47 Pd    0.02280    0.00199   -0.01636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306823   -0.002014   10.103904    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083629    2.168379   10.108876    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599153    4.031055   10.797168    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831286    1.792877   10.696728    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261993    3.651130   11.510756    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491981    1.480040   11.539970    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947823    3.306908   12.478664    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153796    1.115821   12.488795    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678565    2.918683   13.226845    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887055    0.726593   13.241137    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389182    2.559674   14.047531    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573075    0.379623   14.034539    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.052199    2.204335   14.901999    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310624    0.001632   14.904474    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.753425    1.825023   15.723037    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587431    4.038689   15.759723    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.526170    1.418300   16.542522    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.335557    3.660094   16.541565    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.241082    1.099997   17.542663    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005834    3.307637   17.457209    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922073    0.725334   18.207308    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.654907    2.941622   18.226989    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.512596    0.393545   18.981923    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.322305    2.608661   19.074648    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924475    4.352351   10.087092    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694704    6.578167   10.115378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157049    8.439896   10.817583    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365021    6.249008   10.790180    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867085    8.069170   11.551166    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052240    5.869067   11.449819    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543604    7.737917   12.469127    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730515    5.518410   12.471722    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290997    7.341485   13.263015    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.504276    5.131072   13.235032    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944848    6.973788   14.054026    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182378    4.765101   14.064983    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.644697    6.627502   14.939337    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.839488    4.401508   14.904391    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.409176    6.244972   15.743016    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168837    8.416353   15.720803    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.107550    5.840697   16.512059    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859941    8.028339   16.535481    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758180    5.469042   17.496695    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571775    7.648449   17.600364    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493022    5.125825   18.221498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.325862    7.312725   18.178273    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.193894    4.790060   19.028703    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965628    6.992213   18.922464    ( 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 09:14:48  -137.783050  -3.00
iter:   2 09:16:05  -140.670552  -2.72  -2.58
iter:   3 09:17:21  -137.684001  -3.13  -2.05
iter:   4 09:18:37  -137.607424  -3.95  -2.86
iter:   5 09:19:54  -137.603430c -4.59  -3.32
iter:   6 09:21:12  -137.602713c -4.98  -3.38
iter:   7 09:22:29  -137.601278c -5.16  -3.56
iter:   8 09:23:46  -137.601154c -5.77  -3.72
iter:   9 09:25:03  -137.601265c -5.88  -3.82
iter:  10 09:26:19  -137.601112c -6.01  -4.00
iter:  11 09:27:36  -137.601536c -6.37  -4.14c
iter:  12 09:28:53  -137.600931c -6.67  -4.05c
iter:  13 09:30:10  -137.601160c -6.94  -4.22c
iter:  14 09:31:27  -137.600998c -6.83  -4.30c
iter:  15 09:32:44  -137.600967c -7.14  -4.50c
iter:  16 09:34:00  -137.600909c -7.31  -4.59c
iter:  17 09:35:17  -137.600972c -7.71c -4.66c

Converged after 17 iterations.

Dipole moment: (-158.251017, -0.920505, -0.081469) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -244.127914
Potential:      +43.035594
External:        +0.000000
XC:             +67.953041
Entropy (-ST):   -2.520400
Local:           -3.201493
--------------------------
Free energy:   -138.861172
Extrapolated:  -137.600972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41560    1.51107
  0   355     -0.41295    1.50122
  0   356     -0.38427    1.38638
  0   357     -0.35139    1.23846

  1   354     -0.35871    1.27266
  1   355     -0.34690    1.21717
  1   356     -0.31436    1.05793
  1   357     -0.30426    1.00751


Fermi level: -0.30276

No gap

Forces in eV/Ang:
  0 Pd   -0.00286   -0.01066    0.00755
  1 Pd    0.00532   -0.00016   -0.00379
  2 Pd    0.00626   -0.00459   -0.00343
  3 Au    0.00511   -0.01401   -0.00456
  4 Pd    0.00719   -0.00737    0.02716
  5 Pd    0.00385   -0.00804    0.02234
  6 Pd   -0.00449   -0.00270   -0.00561
  7 Pd    0.00613    0.00199   -0.00312
  8 Pd   -0.00781   -0.00025   -0.00814
  9 Pd   -0.01412   -0.00253    0.00689
 10 Pd    0.00888   -0.01010    0.00126
 11 Pd    0.00612   -0.00977    0.00389
 12 Pd   -0.00021    0.00398    0.01719
 13 Pd    0.01044    0.00265    0.01553
 14 Au   -0.00526   -0.01301   -0.02781
 15 Au    0.01352    0.00986   -0.01727
 16 Au   -0.01942    0.00497    0.01095
 17 Pd   -0.00583    0.01661   -0.00063
 18 Au   -0.01000   -0.00668    0.00438
 19 Pd    0.00173    0.00031   -0.02090
 20 Pd   -0.00530   -0.00726   -0.02751
 21 Pd    0.00072    0.00699   -0.00955
 22 Pd   -0.00248   -0.00279    0.00936
 23 Au    0.01760   -0.00504    0.01170
 24 Pd    0.01017    0.00125   -0.01164
 25 Pd   -0.00794    0.00365   -0.00788
 26 Pd   -0.00629   -0.00769    0.00481
 27 Pd    0.00513    0.00582    0.01783
 28 Pd    0.00373   -0.00339    0.00970
 29 Au    0.00973   -0.00517    0.00663
 30 Pd    0.00666    0.00216   -0.00327
 31 Pd   -0.00502   -0.00620   -0.01072
 32 Pd   -0.00124    0.01336    0.01633
 33 Au   -0.01220    0.00996    0.00252
 34 Pd   -0.00451    0.00611    0.01090
 35 Pd    0.00341    0.00052    0.00863
 36 Au   -0.00430   -0.00236    0.02146
 37 Pd   -0.01795    0.00485    0.00457
 38 Pd    0.01462   -0.00704   -0.01754
 39 Pd    0.00152    0.00142   -0.02147
 40 Pd   -0.00093    0.01673   -0.00236
 41 Pd   -0.02586    0.01161    0.02014
 42 Pd   -0.00356    0.00424   -0.02519
 43 Au   -0.00195    0.00775   -0.00541
 44 Pd    0.00506    0.00615   -0.01064
 45 Pd    0.00442   -0.00431   -0.00983
 46 Au    0.01277   -0.00858   -0.02578
 47 Pd    0.00658   -0.00293   -0.01507

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.334    32.334   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    146.640   146.640   1.3% ||
Hamiltonian:                                25.147     0.124   0.0% |
 Atomic:                                     6.461     5.096   0.0% |
  XC Correction:                             1.365     1.365   0.0% |
 Calculate atomic Hamiltonians:             13.085    13.085   0.1% |
 Communicate:                                0.125     0.125   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 5.268     5.268   0.0% |
LCAO initialization:                       123.532     0.400   0.0% |
 LCAO eigensolver:                           6.927     0.003   0.0% |
  Calculate projections:                     0.050     0.050   0.0% |
  DenseAtomicCorrection:                     0.047     0.047   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           0.467     0.467   0.0% |
  Potential matrix:                          6.282     6.282   0.1% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             114.647   114.647   1.0% |
 Set positions (LCAO WFS):                   1.558     0.329   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.883     0.883   0.0% |
  ST tci:                                    0.275     0.275   0.0% |
  mktci:                                     0.069     0.069   0.0% |
PWDescriptor:                                0.939     0.939   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               11174.570   519.025   4.5% |-|
 Davidson:                                9266.524  1729.548  15.0% |-----|
  Apply H:                                 918.984   899.794   7.8% |--|
   HMM T:                                   19.190    19.190   0.2% |
  Subspace diag:                          1587.909     0.051   0.0% |
   calc_h_matrix:                         1181.286   264.582   2.3% ||
    Apply H:                               916.704   897.021   7.8% |--|
     HMM T:                                 19.683    19.683   0.2% |
   diagonalize:                             31.407    31.407   0.3% |
   rotate_psi:                             375.165   375.165   3.2% ||
  calc. matrices:                         3447.968  1583.860  13.7% |----|
   Apply H:                               1864.108  1824.768  15.8% |-----|
    HMM T:                                  39.340    39.340   0.3% |
  diagonalize:                             916.238   916.238   7.9% |--|
  rotate_psi:                              665.877   665.877   5.8% |-|
 Density:                                  895.906     0.011   0.0% |
  Atomic density matrices:                   2.291     2.291   0.0% |
  Mix:                                     369.651   369.651   3.2% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          523.829   523.819   4.5% |-|
   Symmetrize density:                       0.010     0.010   0.0% |
 Hamiltonian:                              461.893     2.652   0.0% |
  Atomic:                                   46.731    15.289   0.1% |
   XC Correction:                           31.442    31.442   0.3% |
  Calculate atomic Hamiltonians:           289.423   289.423   2.5% ||
  Communicate:                               1.882     1.882   0.0% |
  Poisson:                                   1.344     1.344   0.0% |
  XC 3D grid:                              119.863   119.863   1.0% |
 Orthonormalize:                            31.222     0.004   0.0% |
  calc_s_matrix:                             5.215     5.215   0.0% |
  inverse-cholesky:                          0.471     0.471   0.0% |
  projections:                              17.524    17.524   0.2% |
  rotate_psi_s:                              8.009     8.009   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.553    49.553   0.4% |
-------------------------------------------------------------------
Total:                                             11552.772 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 09:35:41 2023
