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

User:   lacmarco@node493.cluster
Date:   Thu Mar 23 03:25:44 2023
Arch:   x86_64
Pid:    19664
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: 222.51 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             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Au     Pd                   
        Au             Pd             Au          
                PAu    Pd       Pd                
          Pd                                      
                          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 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 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 03:29:40  -177.059282
iter:   2 03:31:09  -166.791452  -1.31  -1.21
iter:   3 03:32:37  -182.092467  -1.41  -1.26
iter:   4 03:34:05  -158.247536  -1.40  -1.22
iter:   5 03:35:34  -147.752051  -0.70  -1.34
iter:   6 03:37:03  -142.622593  -1.69  -1.68
iter:   7 03:38:36  -140.092584  -2.19  -1.79
iter:   8 03:40:08  -140.700917  -1.87  -1.84
iter:   9 03:41:39  -138.032118  -2.53  -1.89
iter:  10 03:43:11  -137.351173  -2.53  -1.98
iter:  11 03:44:43  -137.366839  -2.63  -2.07
iter:  12 03:46:16  -137.138956c -3.15  -2.17
iter:  13 03:47:50  -137.328514c -3.16  -2.28
iter:  14 03:49:23  -137.059924c -3.03  -2.30
iter:  15 03:50:57  -136.965629  -3.48  -2.46
iter:  16 03:52:30  -136.869648c -3.65  -2.55
iter:  17 03:54:04  -136.854983c -4.19  -2.86
iter:  18 03:55:37  -136.838827c -3.92  -2.88
iter:  19 03:57:11  -136.840362c -4.34  -3.16
iter:  20 03:58:43  -136.837740c -4.97  -3.25
iter:  21 04:00:16  -136.838485c -5.49  -3.28
iter:  22 04:01:49  -136.837116c -5.39  -3.35
iter:  23 04:03:22  -136.836814c -5.42  -3.45
iter:  24 04:04:54  -136.836997c -5.56  -3.59
iter:  25 04:06:27  -136.837275c -6.11  -3.77
iter:  26 04:08:01  -136.836721c -6.30  -3.84
iter:  27 04:09:36  -136.837387c -6.06  -3.80
iter:  28 04:11:12  -136.836977c -6.55  -3.95
iter:  29 04:12:46  -136.837024c -6.55  -4.12c
iter:  30 04:14:20  -136.837010c -6.97  -4.25c
iter:  31 04:15:53  -136.837007c -7.08  -4.37c
iter:  32 04:17:25  -136.836778c -7.17  -4.49c
iter:  33 04:18:58  -136.836948c -7.54c -4.37c

Converged after 33 iterations.

Dipole moment: (-157.464148, -0.284447, -0.010602) |e|*Ang

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

Kinetic:       -224.720863
Potential:      +27.373860
External:        +0.000000
XC:             +65.009749
Entropy (-ST):   -2.547506
Local:           -3.225941
--------------------------
Free energy:   -138.110701
Extrapolated:  -136.836948

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38608    1.50052
  0   355     -0.38345    1.49060
  0   356     -0.36348    1.41114
  0   357     -0.33615    1.29164

  1   354     -0.33866    1.30307
  1   355     -0.32584    1.24378
  1   356     -0.30139    1.12588
  1   357     -0.28501    1.04462


Fermi level: -0.27608

No gap

Forces in eV/Ang:
  0 Pd    0.15262    0.07216    0.24131
  1 Pd    0.09289   -0.05897    0.46948
  2 Pd   -0.08331   -0.12917    0.05591
  3 Pd   -0.16600    0.26662   -0.14155
  4 Pd    0.11409    0.01150   -0.19650
  5 Au    0.20175    0.32888   -0.81244
  6 Pd   -0.14440    0.14331   -0.24667
  7 Pd   -0.08940    0.22821   -0.13075
  8 Pd    0.08774    0.28721    0.00729
  9 Au   -0.22994    0.28627    0.05446
 10 Pd    0.11595    0.12606    0.08494
 11 Au    0.24037   -0.05225    0.59751
 12 Pd   -0.11114   -0.10737   -0.05523
 13 Pd   -0.00651    0.19208    0.06553
 14 Pd   -0.05364    0.02296    0.29329
 15 Pd   -0.16626   -0.06737    0.00399
 16 Pd   -0.03859   -0.12261    0.23644
 17 Au   -0.00704   -0.38887   -0.02074
 18 Pd    0.08510   -0.19391    0.26360
 19 Pd    0.25577   -0.18183    0.35555
 20 Pd    0.04873   -0.03029   -0.15734
 21 Pd    0.05094   -0.02507   -0.10471
 22 Pd   -0.07964    0.07145   -0.50850
 23 Pd   -0.15548   -0.08673   -0.28023
 24 Pd    0.00049   -0.15827    0.44364
 25 Au   -0.02980   -0.09559   -0.18355
 26 Pd   -0.08942    0.14526   -0.21890
 27 Au    0.24781   -0.19388   -0.51438
 28 Au   -0.21554   -0.23983   -0.88089
 29 Pd    0.04694   -0.21113   -0.33634
 30 Pd    0.00822    0.02651    0.12164
 31 Pd   -0.07809   -0.15383   -0.01428
 32 Au    0.03959   -0.02843    0.03482
 33 Pd   -0.14815   -0.30101    0.04875
 34 Pd    0.01311   -0.23965    0.30349
 35 Pd    0.08281   -0.15757   -0.17741
 36 Pd   -0.00542   -0.02191   -0.02225
 37 Au    0.01152    0.03001   -0.05646
 38 Au   -0.20558    0.15958    0.12393
 39 Pd    0.04053    0.17633    0.31625
 40 Pd    0.33587    0.23336    0.10678
 41 Pd    0.01913   -0.07024    0.24898
 42 Pd    0.09837    0.03488    0.36067
 43 Pd   -0.06736    0.04907    0.35106
 44 Pd   -0.31469    0.01788    0.08279
 45 Pd    0.00212    0.21137   -0.00160
 46 Au    0.08869    0.09747    0.26430
 47 Pd    0.00661    0.09429   -0.42951

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296148    0.007216   10.024131    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085361    2.192748   10.046948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.579775    4.017933   10.824978    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776320    1.858866   10.805231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.292295    3.665559   11.619124    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.505875    1.498651   11.557529    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959225    3.312298   12.433493    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169539    1.122144   12.445085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699288    2.960248   13.278276    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.872333    0.761509   13.282993    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394888    2.577692   14.105427    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.612143    0.361215   14.156684    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064958    2.187908   14.910797    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280235    0.019208   14.922872    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787557    1.834500   15.765035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.571480    4.024112   15.736105    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481841    1.453502   16.578737    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280182    3.625521   16.553019    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186989    1.079932   17.400840    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999242    3.279784   17.410035    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900200    0.729853   18.178132    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695608    2.929019   18.183395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580143    0.373586   18.962403    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367745    2.556413   18.985230    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871307    4.381463   10.044364    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.663464    6.586376    9.981645    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169537    8.442665   10.797496    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.408074    6.210106   10.767948    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849704    8.037715   11.550684    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080766    5.841941   11.605140    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564859    7.697908   12.470323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761042    5.481230   12.456732    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284845    7.325974   13.281028    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.470884    5.100071   13.282422    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974976    6.938411   14.127282    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186760    4.747974   14.079192    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665902    6.593744   14.914094    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872410    4.400291   14.910674    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.362734    6.245453   15.748100    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182532    8.445772   15.767331    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.109659    5.886389   16.565771    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873171    8.054674   16.579991    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778689    5.500101   17.410546    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.557302    7.700164   17.409586    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.454231    5.131960   18.202145    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281098    7.349953   18.193706    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.187348    4.773478   19.039683    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974326    6.971805   18.970302    ( 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 04:21:13  -148.746284  -1.31
iter:   2 04:22:45  -192.469468  -1.04  -1.74
iter:   3 04:24:20  -142.559603  -1.60  -1.40
iter:   4 04:25:54  -138.550750  -2.15  -1.98
iter:   5 04:27:27  -137.712092  -2.80  -2.23
iter:   6 04:29:01  -137.842412  -3.05  -2.38
iter:   7 04:30:34  -137.375842  -2.89  -2.31
iter:   8 04:32:07  -137.263250  -3.91  -2.57
iter:   9 04:33:38  -137.234134c -3.64  -2.71
iter:  10 04:35:12  -137.227009c -3.88  -2.85
iter:  11 04:36:45  -137.222123c -4.62  -2.97
iter:  12 04:38:19  -137.231259c -4.59  -3.04
iter:  13 04:39:53  -137.219541c -4.92  -2.96
iter:  14 04:41:27  -137.214944c -4.46  -3.14
iter:  15 04:43:03  -137.215794c -4.97  -3.39
iter:  16 04:44:38  -137.215164c -5.42  -3.45
iter:  17 04:46:14  -137.214660c -5.12  -3.56
iter:  18 04:47:49  -137.214291c -5.43  -3.71
iter:  19 04:49:25  -137.213888c -5.90  -3.89
iter:  20 04:51:03  -137.214917c -6.21  -3.99
iter:  21 04:52:40  -137.213930c -6.38  -3.83
iter:  22 04:54:16  -137.213911c -6.44  -4.19c
iter:  23 04:55:52  -137.213915c -6.98  -4.28c
iter:  24 04:57:29  -137.213882c -7.07  -4.35c
iter:  25 04:59:05  -137.213946c -6.94  -4.37c
iter:  26 05:00:41  -137.214136c -7.27  -4.58c
iter:  27 05:02:17  -137.213944c -7.51c -4.50c

Converged after 27 iterations.

Dipole moment: (-154.736901, -1.669535, -0.000225) |e|*Ang

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

Kinetic:       -232.631688
Potential:      +33.901944
External:        +0.000000
XC:             +66.040083
Entropy (-ST):   -2.548757
Local:           -3.249905
--------------------------
Free energy:   -138.488323
Extrapolated:  -137.213944

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39394    1.49788
  0   355     -0.38194    1.45144
  0   356     -0.37335    1.41657
  0   357     -0.34337    1.28548

  1   354     -0.34674    1.30090
  1   355     -0.33414    1.24253
  1   356     -0.30727    1.11267
  1   357     -0.29301    1.04180


Fermi level: -0.28464

No gap

Forces in eV/Ang:
  0 Pd    0.10732   -0.06888    0.10711
  1 Pd    0.03393   -0.02515    0.14042
  2 Pd   -0.00222    0.06853   -0.04989
  3 Pd    0.00291    0.02214   -0.00889
  4 Pd   -0.01227    0.10221   -0.16674
  5 Au   -0.14325   -0.02911   -0.25899
  6 Pd   -0.05048    0.06802    0.07179
  7 Pd   -0.11579    0.03836    0.06103
  8 Pd    0.06120   -0.16791    0.00744
  9 Au    0.23408   -0.02043   -0.02994
 10 Pd   -0.05848   -0.02184   -0.09905
 11 Au   -0.13494    0.05954   -0.24385
 12 Pd    0.00820    0.01702    0.05405
 13 Pd    0.09740    0.07865    0.06842
 14 Pd   -0.03384    0.02678    0.01167
 15 Pd   -0.03045   -0.01698    0.05980
 16 Pd    0.03694   -0.04298    0.06380
 17 Au    0.13120    0.09076    0.08355
 18 Pd    0.04325   -0.09101    0.21808
 19 Pd    0.04238   -0.01054    0.20221
 20 Pd    0.00380    0.01668    0.04278
 21 Pd    0.01529    0.04033    0.01682
 22 Pd   -0.06948    0.04201   -0.16748
 23 Pd   -0.07547   -0.00613   -0.11164
 24 Pd    0.01783   -0.06113    0.13204
 25 Au    0.13212   -0.10808   -0.07542
 26 Pd   -0.04211    0.01621   -0.06454
 27 Au    0.06281   -0.09804   -0.23385
 28 Au   -0.09915    0.13266   -0.22028
 29 Pd   -0.05893    0.01474   -0.18956
 30 Pd   -0.09827    0.02442   -0.03145
 31 Pd   -0.03348    0.11282   -0.01109
 32 Au    0.02984   -0.06390   -0.06292
 33 Pd    0.05740    0.00246   -0.05646
 34 Pd    0.00016    0.12835   -0.07688
 35 Pd   -0.03039    0.00467    0.01565
 36 Pd    0.00760   -0.04676    0.04724
 37 Au   -0.06228   -0.12391    0.12103
 38 Au    0.03307   -0.05798    0.08282
 39 Pd    0.00690    0.04360    0.02806
 40 Pd   -0.02777   -0.12197    0.04527
 41 Pd    0.07055   -0.06730    0.00389
 42 Pd    0.06998   -0.02873    0.20121
 43 Pd   -0.00162   -0.01035    0.24687
 44 Pd   -0.04241    0.00494    0.03641
 45 Pd   -0.03976    0.00343    0.06366
 46 Au   -0.04218    0.05708   -0.00898
 47 Pd   -0.00271    0.07247   -0.13511

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.311860    0.000696   10.041676    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091263    2.188581   10.073159    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577771    4.023218   10.820332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773182    1.867033   10.801229    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.293253    3.677718   11.595564    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493398    1.502148   11.510308    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950314    3.323233   12.436696    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154164    1.131397   12.449463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708263    2.946686   13.279297    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894812    0.765124   13.280642    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.390498    2.577786   14.095657    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.601444    0.367063   14.140768    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063586    2.187643   14.915943    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291455    0.032403   14.932224    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782487    1.838104   15.772540    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564447    4.020721   15.743162    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485340    1.445922   16.591130    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295333    3.627957   16.562327    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193815    1.065257   17.431792    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009542    3.274746   17.441063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901665    0.731163   18.179825    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698458    2.933197   18.183163    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570373    0.379982   18.932221    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355687    2.553880   18.966340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873396    4.371020   10.069055    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678247    6.571771    9.969005    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162752    8.447599   10.785385    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.420590    6.194612   10.729903    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.833626    8.048159   11.506542    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074877    5.839236   11.575989    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553573    7.701311   12.469204    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755503    5.491163   12.455139    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.289154    7.317926   13.274421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474474    5.094051   13.276859    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975269    6.948357   14.124675    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184952    4.745217   14.077300    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666675    6.587832   14.919137    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.865389    4.386472   14.923604    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.362283    6.242035   15.760354    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184185    8.454551   15.777229    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113457    5.877056   16.573288    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.881799    8.045355   16.585661    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788910    5.497482   17.441565    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555701    7.699985   17.445728    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.442693    5.132910   18.208126    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276506    7.354781   18.201097    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.184288    4.782176   19.044173    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974148    6.982231   18.945548    ( 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 05:04:35  -141.959920  -1.85
iter:   2 05:06:10  -165.482253  -1.44  -1.93
iter:   3 05:07:45  -139.673437  -1.94  -1.57
iter:   4 05:09:19  -137.643428  -2.56  -2.18
iter:   5 05:10:56  -137.420621  -3.30  -2.56
iter:   6 05:12:31  -137.426060c -3.92  -2.71
iter:   7 05:14:06  -137.334691c -3.73  -2.72
iter:   8 05:15:39  -137.332803c -4.52  -2.98
iter:   9 05:17:12  -137.325047c -4.32  -3.01
iter:  10 05:18:45  -137.322387c -4.76  -3.19
iter:  11 05:20:18  -137.321494c -5.14  -3.28
iter:  12 05:21:52  -137.320692c -5.36  -3.36
iter:  13 05:23:25  -137.322228c -5.05  -3.38
iter:  14 05:24:58  -137.319895c -5.42  -3.52
iter:  15 05:26:31  -137.319897c -5.80  -3.59
iter:  16 05:28:06  -137.319787c -5.69  -3.77
iter:  17 05:29:40  -137.319675c -6.06  -3.97
iter:  18 05:31:15  -137.319716c -6.10  -4.08c
iter:  19 05:32:50  -137.319334c -6.63  -4.12c
iter:  20 05:34:25  -137.319430c -7.08  -4.32c
iter:  21 05:36:01  -137.319380c -7.10  -4.41c
iter:  22 05:37:36  -137.319458c -7.11  -4.52c
iter:  23 05:39:12  -137.319468c -7.40c -4.71c

Converged after 23 iterations.

Dipole moment: (-155.363904, -2.100339, 0.003280) |e|*Ang

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

Kinetic:       -236.596339
Potential:      +37.108647
External:        +0.000000
XC:             +66.673479
Entropy (-ST):   -2.539992
Local:           -3.235259
--------------------------
Free energy:   -138.589464
Extrapolated:  -137.319468

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40148    1.49312
  0   355     -0.38974    1.44744
  0   356     -0.38137    1.41334
  0   357     -0.35317    1.29007

  1   354     -0.35328    1.29059
  1   355     -0.34149    1.23572
  1   356     -0.31342    1.09958
  1   357     -0.30038    1.03469


Fermi level: -0.29344

No gap

Forces in eV/Ang:
  0 Pd    0.05278   -0.08493    0.03639
  1 Pd   -0.00077   -0.00379    0.03148
  2 Pd    0.00887    0.05520   -0.02772
  3 Pd    0.00134   -0.00322   -0.00895
  4 Pd   -0.05489    0.00950   -0.09857
  5 Au   -0.05698   -0.03282   -0.13835
  6 Pd    0.00056    0.00201    0.18007
  7 Pd   -0.02540   -0.01805    0.12474
  8 Pd    0.00322    0.00163   -0.01873
  9 Au   -0.04389   -0.04049   -0.05524
 10 Pd   -0.04414   -0.01942   -0.03190
 11 Au    0.04696   -0.01746   -0.10891
 12 Pd    0.01894   -0.00597    0.05993
 13 Pd   -0.01806   -0.03579    0.05409
 14 Pd    0.02484   -0.03637    0.00503
 15 Pd    0.05535   -0.01346    0.01673
 16 Pd    0.05945   -0.01041   -0.17682
 17 Au    0.05375    0.01157   -0.00269
 18 Pd    0.00462    0.01494    0.13157
 19 Pd   -0.01319    0.00883    0.14882
 20 Pd   -0.00495    0.02038    0.06677
 21 Pd   -0.01316    0.02828    0.04975
 22 Pd   -0.06822    0.03250    0.03924
 23 Pd   -0.02250    0.02895   -0.00032
 24 Pd    0.02068   -0.00292    0.00830
 25 Au    0.07971   -0.03999   -0.01445
 26 Pd   -0.02749   -0.01971    0.01997
 27 Au    0.01233   -0.00411   -0.12281
 28 Au    0.01274    0.01402   -0.16674
 29 Pd   -0.02855    0.08106   -0.09432
 30 Pd   -0.04736   -0.00165   -0.02355
 31 Pd   -0.02671    0.09189    0.06483
 32 Au   -0.02695    0.01763   -0.06703
 33 Pd    0.02896    0.06745   -0.04318
 34 Pd    0.00815    0.01861   -0.06996
 35 Pd   -0.02470    0.03957    0.01479
 36 Pd    0.00845    0.01243    0.05583
 37 Au   -0.01033    0.01415    0.06296
 38 Au    0.01739    0.00248    0.00806
 39 Pd    0.01338   -0.03895   -0.04356
 40 Pd   -0.02453   -0.07665   -0.03834
 41 Pd    0.05858   -0.03453   -0.18669
 42 Pd    0.00524   -0.02366    0.09033
 43 Pd    0.03953   -0.03930    0.11588
 44 Pd    0.04912    0.00035    0.05013
 45 Pd   -0.01776   -0.05153    0.06897
 46 Au   -0.06079    0.04383    0.00852
 47 Pd   -0.02543    0.03950    0.00965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327856   -0.013763   10.056970    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.094627    2.185640   10.093775    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577358    4.032226   10.814864    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770339    1.872781   10.796764    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.286813    3.684434   11.569072    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481788    1.502208   11.461587    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945103    3.329673   12.461844    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142955    1.135054   12.468218    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713474    2.944039   13.277074    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895695    0.763680   13.272126    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383355    2.576277   14.087678    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.606164    0.366489   14.124137    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064630    2.185564   14.926334    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293562    0.034792   14.944796    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783394    1.834574   15.779481    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567817    4.016616   15.748669    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495125    1.439902   16.573038    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.309602    3.626726   16.565712    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198284    1.059171   17.466955    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.014639    3.272022   17.479714    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902066    0.734391   18.188694    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698278    2.938860   18.189258    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555414    0.388197   18.919829    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345649    2.556138   18.955340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877316    4.364504   10.085372    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.695917    6.558698    9.959606    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154919    8.448317   10.780877    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.430281    6.185394   10.690422    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826397    8.052239   11.454298    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.068663    5.847759   11.546296    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541904    7.702799   12.466527    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.748433    5.507268   12.463776    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287470    7.316761   13.262157    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478729    5.098249   13.268668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976718    6.952895   14.116437    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181415    4.748205   14.076840    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668184    6.586890   14.929223    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.860988    4.382919   14.937763    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.362533    6.242558   15.768047    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187259    8.454425   15.778337    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114928    5.864243   16.572000    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894244    8.035603   16.563373    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795059    5.493261   17.471725    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.560100    7.694671   17.481716    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.441712    5.133552   18.218851    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271967    7.351482   18.214317    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.175006    4.793297   19.050036    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970427    6.993428   18.931968    ( 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 05:41:30  -139.019827  -2.00
iter:   2 05:43:04  -140.530193  -2.10  -2.12
iter:   3 05:44:43  -139.771294  -2.43  -2.07
iter:   4 05:46:19  -137.447413  -3.16  -2.10
iter:   5 05:47:56  -137.409563  -3.80  -2.84
iter:   6 05:49:32  -137.392746c -3.98  -2.93
iter:   7 05:51:09  -137.386271c -4.36  -3.06
iter:   8 05:52:45  -137.385781c -4.61  -3.18
iter:   9 05:54:22  -137.383235c -4.97  -3.24
iter:  10 05:55:58  -137.385839c -5.15  -3.34
iter:  11 05:57:34  -137.381539c -5.01  -3.38
iter:  12 05:59:10  -137.381618c -5.57  -3.59
iter:  13 06:00:46  -137.381282c -5.98  -3.75
iter:  14 06:02:23  -137.381258c -5.89  -3.77
iter:  15 06:03:59  -137.381186c -6.04  -3.98
iter:  16 06:05:34  -137.381362c -6.16  -3.84
iter:  17 06:07:10  -137.381052c -6.75  -4.17c
iter:  18 06:08:45  -137.381243c -6.79  -4.23c
iter:  19 06:10:21  -137.381159c -6.98  -4.35c
iter:  20 06:11:56  -137.381240c -7.12  -4.48c
iter:  21 06:13:31  -137.381159c -7.36  -4.52c
iter:  22 06:15:05  -137.381244c -7.58c -4.53c

Converged after 22 iterations.

Dipole moment: (-154.923152, -1.649472, 0.005129) |e|*Ang

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

Kinetic:       -241.020179
Potential:      +40.684395
External:        +0.000000
XC:             +67.451314
Entropy (-ST):   -2.526540
Local:           -3.233504
--------------------------
Free energy:   -138.644514
Extrapolated:  -137.381244

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41316    1.49514
  0   355     -0.39850    1.43782
  0   356     -0.39076    1.40603
  0   357     -0.36597    1.29761

  1   354     -0.36438    1.29033
  1   355     -0.35314    1.23809
  1   356     -0.32292    1.09136
  1   357     -0.30919    1.02298


Fermi level: -0.30459

No gap

Forces in eV/Ang:
  0 Pd   -0.00661   -0.03508   -0.01394
  1 Pd   -0.01974    0.01203    0.01754
  2 Pd   -0.00012    0.00742    0.00251
  3 Pd   -0.01277   -0.01643    0.01128
  4 Pd   -0.02389   -0.04859   -0.00231
  5 Au    0.02139   -0.02570   -0.02459
  6 Pd    0.00334    0.00668    0.08659
  7 Pd   -0.02979   -0.01285    0.06026
  8 Pd   -0.03864    0.05254   -0.02223
  9 Au   -0.03701   -0.03880   -0.02568
 10 Pd    0.00630    0.02655   -0.03606
 11 Au    0.00839   -0.01800   -0.13541
 12 Pd    0.02041   -0.01630    0.09320
 13 Pd   -0.00752   -0.09405    0.04366
 14 Pd    0.03436   -0.03678   -0.01998
 15 Pd    0.05779    0.01727   -0.00134
 16 Pd    0.02755    0.00871   -0.07790
 17 Au   -0.00753   -0.01613   -0.02232
 18 Pd   -0.00882    0.03702    0.03935
 19 Pd   -0.03435    0.02155    0.05970
 20 Pd   -0.00832   -0.01847    0.02007
 21 Pd    0.00674   -0.00736    0.02823
 22 Pd   -0.02839    0.02395    0.02658
 23 Pd   -0.01039    0.01927    0.02849
 24 Pd    0.00086    0.03375   -0.00268
 25 Au    0.01221    0.00503   -0.00012
 26 Pd    0.01991   -0.01641    0.03243
 27 Au    0.00526    0.01615   -0.04008
 28 Au    0.05361   -0.01502   -0.07878
 29 Pd    0.00537    0.03362   -0.00226
 30 Pd    0.00248   -0.00773   -0.02215
 31 Pd   -0.01466    0.03151    0.03726
 32 Au   -0.06277    0.01412   -0.02818
 33 Pd    0.00061    0.07495   -0.01966
 34 Pd   -0.01788   -0.01453   -0.09048
 35 Pd   -0.03328    0.04016   -0.01903
 36 Pd    0.03494   -0.00986    0.04310
 37 Au    0.06001    0.03639    0.07677
 38 Au    0.01638    0.01179   -0.02064
 39 Pd    0.00205   -0.06841   -0.01507
 40 Pd   -0.01586    0.00391   -0.02283
 41 Pd    0.00948   -0.00371   -0.07917
 42 Pd   -0.03042   -0.00112    0.00410
 43 Pd    0.01490   -0.00992    0.03421
 44 Pd    0.07217   -0.01233    0.03034
 45 Pd    0.01465   -0.03187    0.02752
 46 Au   -0.04317    0.01841    0.01838
 47 Pd   -0.02158    0.02437    0.02308

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.334232   -0.023563   10.062657    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093928    2.185730   10.107558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576661    4.036260   10.813113    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.766781    1.874001   10.796198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282166    3.681361   11.557178    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480114    1.499915   11.434949    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.942261    3.334664   12.480796    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.132691    1.136385   12.482224    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711052    2.949152   13.273486    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.894216    0.759022   13.265931    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381925    2.580082   14.078780    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.607124    0.364700   14.098643    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067344    2.182362   14.943362    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295095    0.024630   14.956232    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787546    1.829062   15.780421    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575366    4.017303   15.751196    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502165    1.437941   16.560039    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.314928    3.623607   16.565016    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199609    1.059813   17.487975    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013459    3.273098   17.504806    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901346    0.732686   18.193794    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699873    2.939939   18.194611    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545491    0.395124   18.913699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.338974    2.558830   18.952507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878820    4.365443   10.094782    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.704850    6.553169    9.954413    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154363    8.447379   10.781670    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.436426    6.182053   10.666282    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828853    8.052477   11.419298    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066887    5.853791   11.532221    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537227    7.702751   12.462704    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743293    5.517411   12.471040    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278808    7.316941   13.253807    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480214    5.108378   13.262813    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974563    6.953226   14.101412    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175532    4.753915   14.073177    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673787    6.584051   14.938933    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.867330    4.384795   14.954807    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.364411    6.244141   15.769573    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.188737    8.446498   15.779031    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.114496    5.860387   16.570019    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900422    8.030691   16.547898    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794331    5.491627   17.486596    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.562915    7.691974   17.503380    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.449062    5.132138   18.227288    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272101    7.347419   18.223036    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166018    4.800642   19.055657    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966331    7.001979   18.926240    ( 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 06:17:21  -137.986514  -2.36
iter:   2 06:18:52  -138.640077  -2.57  -2.36
iter:   3 06:20:25  -138.461918  -2.85  -2.27
iter:   4 06:21:59  -137.440309  -3.45  -2.24
iter:   5 06:23:32  -137.415630  -4.20  -2.96
iter:   6 06:25:06  -137.411174c -4.61  -3.14
iter:   7 06:26:40  -137.406254c -4.52  -3.23
iter:   8 06:28:14  -137.405629c -5.07  -3.42
iter:   9 06:29:48  -137.404761c -5.35  -3.49
iter:  10 06:31:22  -137.408075c -5.31  -3.63
iter:  11 06:32:55  -137.405389c -5.49  -3.54
iter:  12 06:34:29  -137.404449c -5.80  -3.55
iter:  13 06:36:03  -137.404440c -6.30  -3.91
iter:  14 06:37:38  -137.404320c -6.46  -4.01c
iter:  15 06:39:11  -137.404259c -6.33  -4.11c
iter:  16 06:40:45  -137.404482c -6.54  -4.33c
iter:  17 06:42:21  -137.404227c -7.04  -4.34c
iter:  18 06:43:56  -137.404309c -7.30  -4.35c
iter:  19 06:45:28  -137.404348c -7.38  -4.50c
iter:  20 06:47:01  -137.404332c -7.33  -4.62c
iter:  21 06:48:35  -137.404344c -7.71c -4.79c

Converged after 21 iterations.

Dipole moment: (-154.576202, -0.793089, 0.005361) |e|*Ang

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

Kinetic:       -243.803825
Potential:      +42.963918
External:        +0.000000
XC:             +67.928563
Entropy (-ST):   -2.518167
Local:           -3.233917
--------------------------
Free energy:   -138.663428
Extrapolated:  -137.404344

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42112    1.49692
  0   355     -0.40633    1.43924
  0   356     -0.39791    1.40465
  0   357     -0.37457    1.30269

  1   354     -0.37295    1.29529
  1   355     -0.36149    1.24217
  1   356     -0.33017    1.09024
  1   357     -0.31391    1.00917


Fermi level: -0.31207

No gap

Forces in eV/Ang:
  0 Pd   -0.00974    0.00563   -0.03710
  1 Pd   -0.01695    0.00768    0.01332
  2 Pd   -0.00195   -0.01622    0.01816
  3 Pd   -0.01366   -0.00056    0.01366
  4 Pd   -0.00529   -0.01769    0.03302
  5 Au    0.02124   -0.00007    0.02555
  6 Pd   -0.00164   -0.00105    0.03929
  7 Pd    0.00620   -0.01179    0.02232
  8 Pd   -0.02582    0.04485   -0.00685
  9 Au   -0.04248   -0.00864    0.01058
 10 Pd    0.00467    0.01392   -0.00984
 11 Au    0.01503   -0.00365   -0.05865
 12 Pd    0.02539   -0.02023    0.04883
 13 Pd   -0.03269   -0.03183    0.01636
 14 Pd    0.03156   -0.02499   -0.02264
 15 Pd    0.04538    0.00579   -0.00356
 16 Pd   -0.00771   -0.00945   -0.04531
 17 Au   -0.02368    0.00212   -0.01333
 18 Pd   -0.01087    0.01456   -0.00347
 19 Pd   -0.02160    0.01383    0.01300
 20 Pd   -0.01602   -0.00751   -0.02232
 21 Pd   -0.00313   -0.00669   -0.01102
 22 Pd    0.00573    0.00555    0.00489
 23 Pd    0.00418    0.00216    0.03270
 24 Pd   -0.01319    0.02688    0.00167
 25 Au   -0.01008    0.00679   -0.00708
 26 Pd    0.01623   -0.00037    0.01472
 27 Au    0.01328   -0.01000    0.00346
 28 Au    0.04589   -0.01617   -0.02691
 29 Pd    0.00213   -0.00812    0.03204
 30 Pd    0.01677   -0.01759   -0.02089
 31 Pd    0.00499   -0.00307    0.01169
 32 Au   -0.03692    0.02020   -0.01701
 33 Pd   -0.02474    0.03030   -0.02122
 34 Pd   -0.01202   -0.02675   -0.04858
 35 Pd    0.01100    0.00757   -0.00783
 36 Pd    0.00475    0.01833    0.00289
 37 Au    0.02011    0.02277    0.03691
 38 Au    0.02160   -0.02030    0.00694
 39 Pd    0.00934   -0.03686   -0.00624
 40 Pd   -0.00865    0.02389   -0.01197
 41 Pd    0.00178    0.01840   -0.03874
 42 Pd   -0.00789    0.00996   -0.00885
 43 Pd   -0.00338    0.00472   -0.00224
 44 Pd    0.02706   -0.00549   -0.00051
 45 Pd    0.00714    0.00508    0.00167
 46 Au   -0.00781   -0.00684    0.02023
 47 Pd   -0.00672    0.00288    0.02230

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.335078   -0.025291   10.059745    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.091853    2.186538   10.112993    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.576270    4.035466   10.814765    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764330    1.874391   10.797747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280418    3.679284   11.557838    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.481455    1.499309   11.431039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941139    3.335933   12.490333    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.130788    1.135355   12.488432    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707724    2.954850   13.271954    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.889786    0.756900   13.265861    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381749    2.582384   14.075159    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.608576    0.364256   14.084614    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071246    2.179203   14.953309    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291672    0.019206   14.961072    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792248    1.824886   15.777817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582569    4.017981   15.751656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502831    1.435958   16.551711    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313867    3.623899   16.563724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198765    1.061165   17.493297    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010767    3.274991   17.512985    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899137    0.731594   18.192223    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699811    2.939632   18.194343    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543756    0.397496   18.912036    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337692    2.559607   18.955417    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877546    4.368632   10.097773    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.706297    6.552145    9.951916    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155961    8.447270   10.783270    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.439829    6.179360   10.660246    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.834573    8.051300   11.407181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066346    5.854084   11.532176    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537751    7.700602   12.459026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.742697    5.519847   12.473988    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.272587    7.319234   13.249436    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477670    5.114260   13.258458    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972648    6.950656   14.091735    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175700    4.756010   14.071618    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675454    6.585689   14.941519    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870577    4.387291   14.963681    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.367805    6.241387   15.771431    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.190341    8.440519   15.778487    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113121    5.861796   16.568323    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902456    8.031632   16.539548    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793732    5.492377   17.489916    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.563063    7.691928   17.509157    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.453643    5.131217   18.229150    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272709    7.347308   18.225471    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162950    4.801614   19.059360    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.964630    7.004533   18.927093    ( 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 06:50:49  -137.459660  -3.11
iter:   2 06:52:21  -138.036514  -3.42  -2.88
iter:   3 06:53:53  -137.418112  -3.72  -2.36
iter:   4 06:55:27  -137.413567  -4.70  -3.23
iter:   5 06:56:58  -137.412115c -5.26  -3.48
iter:   6 06:58:31  -137.411465c -5.24  -3.55
iter:   7 07:00:05  -137.410823c -5.47  -3.69
iter:   8 07:01:36  -137.411069c -5.90  -3.83
iter:   9 07:03:13  -137.411155c -5.95  -3.92
iter:  10 07:04:48  -137.410812c -5.97  -3.62
iter:  11 07:06:21  -137.410671c -6.49  -4.17c
iter:  12 07:07:56  -137.410740c -6.74  -4.24c
iter:  13 07:09:29  -137.410638c -7.07  -4.32c
iter:  14 07:11:02  -137.410694c -7.05  -4.40c
iter:  15 07:12:37  -137.410454c -7.01  -4.53c
iter:  16 07:14:10  -137.410624c -7.32  -4.23c
iter:  17 07:15:43  -137.410597c -7.80c -4.74c

Converged after 17 iterations.

Dipole moment: (-154.513141, -0.471512, 0.004054) |e|*Ang

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

Kinetic:       -244.752117
Potential:      +43.762248
External:        +0.000000
XC:             +68.070808
Entropy (-ST):   -2.515506
Local:           -3.233784
--------------------------
Free energy:   -138.668350
Extrapolated:  -137.410597

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42334    1.49769
  0   355     -0.40885    1.44125
  0   356     -0.40011    1.40539
  0   357     -0.37707    1.30485

  1   354     -0.37580    1.29907
  1   355     -0.36416    1.24523
  1   356     -0.33297    1.09409
  1   357     -0.31443    1.00165


Fermi level: -0.31410

No gap

Forces in eV/Ang:
  0 Pd    0.00273    0.01037   -0.01957
  1 Pd   -0.00751    0.00816    0.01456
  2 Pd   -0.00924   -0.01180    0.00858
  3 Pd   -0.01165    0.00780    0.01700
  4 Pd    0.00359   -0.00709    0.03807
  5 Au    0.01623    0.00776    0.02837
  6 Pd    0.00112   -0.00561    0.01345
  7 Pd    0.00232   -0.00112    0.00215
  8 Pd   -0.01607    0.01690    0.01119
  9 Au   -0.00507    0.00032    0.01134
 10 Pd    0.01078    0.00960    0.00266
 11 Au   -0.00686    0.00480   -0.02471
 12 Pd    0.00284   -0.00963    0.02860
 13 Pd   -0.00875   -0.00687    0.00647
 14 Pd    0.02038   -0.00112   -0.01530
 15 Pd    0.00544    0.00311   -0.00985
 16 Pd   -0.01251   -0.00164   -0.00483
 17 Au   -0.00425   -0.01651    0.00535
 18 Pd   -0.01678    0.00624   -0.01694
 19 Pd   -0.00815    0.00718   -0.00225
 20 Pd   -0.00073    0.00243   -0.02785
 21 Pd   -0.00358   -0.00519   -0.02509
 22 Pd    0.00744   -0.00019   -0.01004
 23 Pd    0.00060   -0.00867    0.00925
 24 Pd   -0.01504    0.00625    0.00839
 25 Au    0.00512   -0.01097   -0.01269
 26 Pd    0.01027    0.00468    0.00162
 27 Au    0.00024   -0.00468    0.00485
 28 Au    0.00316   -0.00209   -0.00313
 29 Pd    0.00448   -0.00938    0.03349
 30 Pd    0.02140   -0.01270   -0.03192
 31 Pd    0.00349   -0.01402   -0.00292
 32 Au   -0.01453   -0.00356    0.01106
 33 Pd   -0.00829    0.00388    0.00084
 34 Pd   -0.00687   -0.00906   -0.02060
 35 Pd    0.00700   -0.00475    0.00320
 36 Pd    0.00344    0.01307   -0.00217
 37 Au    0.01104    0.00101    0.01847
 38 Au    0.00061    0.00260   -0.01034
 39 Pd   -0.00425   -0.01578   -0.00890
 40 Pd    0.00798    0.02234    0.01317
 41 Pd   -0.00337    0.00861   -0.00795
 42 Pd    0.00438    0.01564   -0.00427
 43 Pd   -0.00542    0.00177   -0.01052
 44 Pd   -0.00615   -0.00060    0.00012
 45 Pd    0.00058    0.01141    0.00066
 46 Au    0.00867   -0.00713    0.01243
 47 Pd    0.00375   -0.00076    0.00085

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.997    31.997   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    159.358   159.358   1.2% |
Hamiltonian:                                22.100     0.142   0.0% |
 Atomic:                                     3.113     1.522   0.0% |
  XC Correction:                             1.591     1.591   0.0% |
 Calculate atomic Hamiltonians:             12.810    12.810   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 5.950     5.950   0.0% |
LCAO initialization:                       131.032     0.404   0.0% |
 LCAO eigensolver:                           8.131     0.002   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.067     0.067   0.0% |
  Distribute overlap matrix:                 0.503     0.503   0.0% |
  Orbital Layouts:                           0.468     0.468   0.0% |
  Potential matrix:                          6.985     6.985   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             120.603   120.603   0.9% |
 Set positions (LCAO WFS):                   1.895     0.485   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.943     0.943   0.0% |
  ST tci:                                    0.373     0.373   0.0% |
  mktci:                                     0.091     0.091   0.0% |
PWDescriptor:                                0.699     0.699   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               13422.981   384.306   2.8% ||
 Davidson:                               11611.109  2357.515  17.1% |------|
  Apply H:                                 980.888   962.782   7.0% |--|
   HMM T:                                   18.106    18.106   0.1% |
  Subspace diag:                          1910.678     0.042   0.0% |
   calc_h_matrix:                         1337.123   347.459   2.5% ||
    Apply H:                               989.663   969.754   7.0% |--|
     HMM T:                                 19.909    19.909   0.1% |
   diagonalize:                             29.130    29.130   0.2% |
   rotate_psi:                             544.383   544.383   3.9% |-|
  calc. matrices:                         4170.432  2195.934  15.9% |-----|
   Apply H:                               1974.498  1937.339  14.0% |-----|
    HMM T:                                  37.160    37.160   0.3% |
  diagonalize:                            1099.597  1099.597   8.0% |--|
  rotate_psi:                             1091.999  1091.999   7.9% |--|
 Density:                                  860.429     0.009   0.0% |
  Atomic density matrices:                   1.992     1.992   0.0% |
  Mix:                                     318.291   318.291   2.3% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          539.979   539.972   3.9% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              523.899     2.872   0.0% |
  Atomic:                                   95.605    60.981   0.4% |
   XC Correction:                           34.624    34.624   0.3% |
  Calculate atomic Hamiltonians:           293.139   293.139   2.1% ||
  Communicate:                               0.643     0.643   0.0% |
  Poisson:                                   1.591     1.591   0.0% |
  XC 3D grid:                              130.049   130.049   0.9% |
 Orthonormalize:                            43.237     0.003   0.0% |
  calc_s_matrix:                             7.327     7.327   0.1% |
  inverse-cholesky:                          0.727     0.727   0.0% |
  projections:                              23.501    23.501   0.2% |
  rotate_psi_s:                             11.678    11.678   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.250    57.250   0.4% |
-------------------------------------------------------------------
Total:                                             13825.476 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 07:16:10 2023
