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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 04:43:13 2023
Arch:   x86_64
Pid:    75201
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10001714.413917

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.57 MiB
  Calculator: 698.01 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Au             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    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 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 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 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 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     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 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:46:40  -177.566281
iter:   2 04:47:42  -169.008924  -1.32  -1.21
iter:   3 04:48:41  -185.922814  -1.43  -1.26
iter:   4 04:49:38  -158.418304  -1.45  -1.20
iter:   5 04:50:39  -147.745585  -0.67  -1.33
iter:   6 04:51:41  -142.559816  -1.71  -1.69
iter:   7 04:52:40  -140.853462  -2.25  -1.79
iter:   8 04:53:42  -142.709104  -1.84  -1.83
iter:   9 04:54:42  -138.375125  -2.41  -1.85
iter:  10 04:55:43  -137.708979  -2.70  -2.00
iter:  11 04:56:39  -137.676324  -2.49  -2.06
iter:  12 04:57:33  -137.432608c -2.90  -2.18
iter:  13 04:58:27  -137.417912c -3.21  -2.26
iter:  14 04:59:20  -137.974896  -2.96  -2.35
iter:  15 05:00:14  -137.222297  -3.31  -2.24
iter:  16 05:01:20  -137.167741  -3.63  -2.60
iter:  17 05:02:29  -137.145031c -3.90  -2.82
iter:  18 05:03:31  -137.141868c -4.20  -3.07
iter:  19 05:04:32  -137.141993c -4.54  -3.19
iter:  20 05:05:33  -137.141546c -5.24  -3.32
iter:  21 05:06:34  -137.142590c -5.12  -3.28
iter:  22 05:07:35  -137.139914c -5.36  -3.39
iter:  23 05:08:36  -137.140288c -5.62  -3.62
iter:  24 05:09:35  -137.139937c -5.84  -3.72
iter:  25 05:10:28  -137.140066c -6.08  -3.87
iter:  26 05:11:22  -137.139983c -6.35  -3.97
iter:  27 05:12:16  -137.140866c -6.51  -4.04c
iter:  28 05:13:15  -137.139846c -6.58  -3.94
iter:  29 05:14:25  -137.140108c -6.80  -4.02c
iter:  30 05:15:35  -137.139986c -7.01  -4.29c
iter:  31 05:16:45  -137.139990c -7.18  -4.38c
iter:  32 05:17:55  -137.139969c -7.53c -4.45c

Converged after 32 iterations.

Dipole moment: (-156.926332, 0.333247, -0.050647) |e|*Ang

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

Kinetic:       -218.582465
Potential:      +14.083745
External:        +0.000000
XC:             +72.400048
Entropy (-ST):   -2.691985
Local:           -3.695303
--------------------------
Free energy:   -138.485961
Extrapolated:  -137.139969

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38929    1.52543
  0   360     -0.37384    1.46725
  0   361     -0.36604    1.43622
  0   362     -0.34844    1.36231

  1   359     -0.31678    1.21771
  1   360     -0.30325    1.15240
  1   361     -0.28964    1.08534
  1   362     -0.27842    1.02944


Fermi level: -0.27253

No gap

Forces in eV/Ang:
  0 Pd    0.05431   -0.06678    0.49856
  1 Pd    0.07748   -0.03854    0.49460
  2 Pd   -0.03711    0.00790    0.11687
  3 Pd   -0.01503    0.03950    0.14233
  4 Pd    0.00354    0.09979   -0.41119
  5 Pd   -0.09539   -0.02842   -0.41063
  6 Pd    0.01058    0.06677   -0.25230
  7 Pd    0.04265   -0.03070   -0.51877
  8 Pd   -0.10081   -0.02593   -0.03742
  9 Pd    0.16996    0.10587   -0.32327
 10 Au   -0.31285    0.23482   -0.12671
 11 Pd   -0.15392    0.03342    0.02038
 12 Au    0.39190    0.50675   -0.29257
 13 Au   -0.51020   -0.26471   -0.38337
 14 Pd    0.24038    0.16776    0.02695
 15 Pd   -0.27794   -0.00435    0.04415
 16 Pd   -0.34206   -0.11068    0.12881
 17 Pd    0.07665    0.16895    0.18125
 18 Au   -0.02627    0.17003    1.05328
 19 Pd    0.23023    0.17665    0.36543
 20 Pd    0.31185    0.11297    0.11416
 21 Pd   -0.16665    0.03540   -0.19804
 22 Pd   -0.16100   -0.03277   -0.42281
 23 Au   -0.12462    0.11634    0.14036
 24 Pd    0.07362   -0.04258    0.48029
 25 Pd    0.05225   -0.06259    0.48460
 26 Pd   -0.02704    0.04757    0.12977
 27 Pd   -0.04232    0.00743    0.14355
 28 Pd    0.03764    0.07354   -0.37901
 29 Pd   -0.06800   -0.05553   -0.36617
 30 Pd   -0.08164   -0.01617   -0.27836
 31 Pd    0.04698   -0.04407   -0.16934
 32 Pd   -0.02330   -0.12722   -0.46324
 33 Pd   -0.03515    0.03040   -0.20350
 34 Au    0.17817   -0.12675   -0.10298
 35 Pd    0.04605    0.04797   -0.10190
 36 Pd   -0.11538   -0.11050   -0.09817
 37 Pd    0.15775   -0.03531   -0.06024
 38 Au   -0.23253   -0.50988   -0.15671
 39 Au    0.55605    0.07963   -0.10567
 40 Pd    0.37378   -0.35154    0.22565
 41 Pd    0.27115   -0.01141    0.27631
 42 Pd    0.04293   -0.03864    0.24209
 43 Pd   -0.39781   -0.13792    0.45339
 44 Pd   -0.18948   -0.01887    0.00159
 45 Au   -0.00319   -0.12575    0.86460
 46 Pd    0.03430    0.04321   -0.33718
 47 Pd    0.06399    0.04217   -0.43766

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286316   -0.006678   10.049856    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083820    2.194791   10.049460    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584396    4.031639   10.831073    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791417    1.836154   10.833619    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281240    3.674388   11.597654    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476161    1.462922   11.597710    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974724    3.304645   12.432929    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.182744    1.096253   12.406282    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680433    2.928934   13.273805    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912324    0.743469   13.245219    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352008    2.588568   14.084262    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572715    0.369783   14.098972    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.115262    2.249320   14.887062    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.229866   -0.026471   14.877983    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816959    1.848980   15.738401    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560312    4.030414   15.740121    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.451494    1.454695   16.567974    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288551    3.681303   16.573218    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175852    1.116326   17.479808    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996688    3.315632   17.411022    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.926513    0.744179   18.205282    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673849    2.935067   18.174062    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.572007    0.363164   18.970972    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.370831    2.576720   19.027289    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878621    4.393032   10.048029    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671670    6.589676   10.048460    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175775    8.432896   10.832363    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379061    6.230237   10.833742    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875022    8.069052   11.600872    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.069273    5.857501   11.602156    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555873    7.693641   12.430324    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.773549    5.492205   12.441226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278556    7.316095   13.231223    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482185    5.133211   13.257197    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.991482    6.949701   14.086635    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183084    4.768528   14.086743    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.654906    6.584885   14.906502    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.887033    4.393759   14.910296    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.360040    6.178507   15.720035    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.234084    8.436102   15.725140    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113450    5.827900   16.577658    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898373    8.060558   16.582724    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773144    5.492749   17.398688    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.524256    7.681465   17.419818    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.466752    5.128285   18.194025    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280567    7.316242   18.280327    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.181909    4.768052   18.979534    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980064    6.966593   18.969487    ( 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 05:20:04  -162.611421  -1.05
iter:   2 05:21:18  -267.904170  -0.60  -1.56
iter:   3 05:22:31  -150.350224  -1.34  -1.19
iter:   4 05:23:43  -140.238059  -1.78  -1.80
iter:   5 05:24:57  -138.599688  -2.49  -2.10
iter:   6 05:26:10  -137.882595  -2.37  -2.26
iter:   7 05:27:23  -137.963060  -3.28  -2.44
iter:   8 05:28:36  -137.944183c -3.20  -2.40
iter:   9 05:29:42  -137.660184c -3.66  -2.41
iter:  10 05:30:41  -137.633759c -3.70  -2.69
iter:  11 05:31:42  -137.625197c -4.33  -2.86
iter:  12 05:32:45  -137.618000c -4.50  -2.94
iter:  13 05:33:47  -137.615405c -4.27  -3.03
iter:  14 05:34:44  -137.616141c -4.82  -3.20
iter:  15 05:35:39  -137.615086c -5.10  -3.31
iter:  16 05:36:33  -137.614275c -4.92  -3.43
iter:  17 05:37:27  -137.625570c -5.05  -3.46
iter:  18 05:38:21  -137.613910c -5.44  -3.22
iter:  19 05:39:16  -137.613815c -5.90  -3.71
iter:  20 05:40:11  -137.613631c -5.80  -3.75
iter:  21 05:41:05  -137.613413c -5.97  -3.86
iter:  22 05:42:03  -137.613300c -6.56  -3.95
iter:  23 05:43:16  -137.613881c -6.61  -4.02c
iter:  24 05:44:26  -137.613109c -6.64  -3.91
iter:  25 05:45:28  -137.613328c -6.68  -4.08c
iter:  26 05:46:31  -137.613362c -6.85  -4.28c
iter:  27 05:47:33  -137.613331c -6.97  -4.39c
iter:  28 05:48:36  -137.613290c -7.01  -4.56c
iter:  29 05:49:39  -137.613523c -7.47c -4.59c

Converged after 29 iterations.

Dipole moment: (-155.794372, 2.276239, -0.062120) |e|*Ang

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

Kinetic:       -227.471255
Potential:      +21.808173
External:        +0.000000
XC:             +73.075278
Entropy (-ST):   -2.697109
Local:           -3.677164
--------------------------
Free energy:   -138.962077
Extrapolated:  -137.613523

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.38735    1.49352
  0   360     -0.38102    1.46922
  0   361     -0.37468    1.44412
  0   362     -0.35725    1.37155

  1   359     -0.31941    1.19833
  1   360     -0.30857    1.14576
  1   361     -0.29543    1.08093
  1   362     -0.28548    1.03137


Fermi level: -0.27921

No gap

Forces in eV/Ang:
  0 Pd    0.01680   -0.06614    0.14218
  1 Pd    0.06738    0.00286    0.14273
  2 Pd    0.03079   -0.05613    0.03117
  3 Pd    0.05589    0.00347   -0.00971
  4 Pd   -0.03826    0.04342   -0.23808
  5 Pd   -0.07038    0.03067   -0.21962
  6 Pd   -0.03330    0.11906   -0.04427
  7 Pd   -0.08002    0.09091    0.11315
  8 Pd   -0.05788    0.00988   -0.04674
  9 Pd    0.04263   -0.02186   -0.09646
 10 Au    0.06089   -0.00775   -0.02867
 11 Pd   -0.15141    0.01104   -0.10206
 12 Au   -0.14371   -0.17382    0.08587
 13 Au    0.22043    0.10824    0.14641
 14 Pd    0.03227    0.04100   -0.03460
 15 Pd   -0.11544   -0.03011   -0.00086
 16 Pd    0.14533    0.01212   -0.01993
 17 Pd    0.05569   -0.18996   -0.00642
 18 Au    0.12801   -0.13733    0.20362
 19 Pd    0.10793   -0.04441    0.19331
 20 Pd    0.02363    0.04918    0.02457
 21 Pd   -0.03991    0.07270    0.00805
 22 Pd   -0.06175    0.04592   -0.06173
 23 Au   -0.22929    0.14444    0.14226
 24 Pd    0.04984   -0.01858    0.18741
 25 Pd    0.02596   -0.05103    0.18634
 26 Pd    0.08798   -0.04049   -0.04207
 27 Pd    0.00788   -0.05540   -0.04605
 28 Pd   -0.02731    0.01791   -0.23436
 29 Pd   -0.01012    0.01839   -0.24901
 30 Pd   -0.14586    0.01593   -0.02720
 31 Pd   -0.04031    0.01017    0.03490
 32 Pd    0.04931    0.00796    0.00606
 33 Pd   -0.06033    0.00225   -0.13102
 34 Au    0.01497   -0.05127   -0.14096
 35 Pd    0.01957    0.08313   -0.13339
 36 Pd   -0.08345   -0.09299   -0.03697
 37 Pd    0.12001    0.07064   -0.05754
 38 Au    0.10930    0.19884    0.08901
 39 Au   -0.24000   -0.00506    0.08447
 40 Pd    0.05674    0.00564   -0.07344
 41 Pd    0.08058   -0.11553   -0.09528
 42 Pd    0.07942   -0.04215    0.18066
 43 Pd    0.09021   -0.08258    0.18865
 44 Pd   -0.11774    0.00834    0.05183
 45 Au   -0.11097    0.06927    0.15176
 46 Pd    0.00593   -0.02579   -0.08832
 47 Pd    0.07729    0.01281   -0.17631

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289220   -0.015317   10.075168    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092800    2.194378   10.074759    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587123    4.025533   10.836766    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797360    1.837291   10.835240    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277044    3.681122   11.563312    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466506    1.465800   11.565437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971214    3.319181   12.423204    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174636    1.105802   12.409041    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672069    2.929542   13.267885    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.920303    0.743043   13.228331    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352853    2.592163   14.078661    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.552918    0.371649   14.087985    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.106689    2.239572   14.891076    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.244743   -0.019435   14.887019    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825120    1.856735   15.735057    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.542169    4.026976   15.740864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.461195    1.453944   16.568199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296213    3.663341   16.575945    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189620    1.104250   17.522502    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.013089    3.314037   17.439506    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.935069    0.751806   18.210189    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666236    2.943841   18.171199    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.562068    0.367659   18.956063    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342911    2.595027   19.045808    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885573    4.390153   10.078036    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675555    6.582800   10.078429    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185066    8.429287   10.830139    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379135    6.224205   10.831336    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.872694    8.072445   11.567557    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066854    5.858496   11.567452    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538068    7.695109   12.422006    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769948    5.492501   12.441899    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283609    7.314566   13.223102    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474793    5.134039   13.238731    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.996533    6.941580   14.068970    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186139    4.778704   14.069942    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.643415    6.572424   14.900518    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.903403    4.400961   14.902739    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.367805    6.190984   15.726979    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217897    8.437050   15.732547    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.126872    5.821853   16.573758    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912502    8.047466   16.577353    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782810    5.487317   17.423419    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.526755    7.669643   17.449452    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.450032    5.128856   18.199832    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.268140    7.321573   18.313658    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183221    4.765999   18.963289    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.989893    6.968822   18.941528    ( 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 05:51:09  -142.130900  -1.81
iter:   2 05:52:12  -173.571698  -1.40  -1.93
iter:   3 05:53:15  -140.240707  -1.98  -1.52
iter:   4 05:54:17  -137.992649  -2.47  -2.17
iter:   5 05:55:31  -137.825110  -3.36  -2.56
iter:   6 05:56:34  -137.808080c -3.38  -2.71
iter:   7 05:57:36  -137.780647c -4.05  -2.69
iter:   8 05:58:38  -137.751086c -4.22  -2.83
iter:   9 05:59:41  -137.734962c -4.30  -2.93
iter:  10 06:00:44  -137.735345c -4.78  -3.17
iter:  11 06:01:46  -137.730493c -5.09  -3.22
iter:  12 06:02:48  -137.729468c -5.04  -3.38
iter:  13 06:03:50  -137.730064c -5.21  -3.51
iter:  14 06:04:53  -137.729695c -5.69  -3.65
iter:  15 06:05:56  -137.729780c -5.70  -3.55
iter:  16 06:06:52  -137.729674c -5.72  -3.82
iter:  17 06:07:47  -137.729407c -6.00  -3.92
iter:  18 06:08:41  -137.729832c -6.27  -4.00c
iter:  19 06:09:35  -137.729093c -6.37  -3.91
iter:  20 06:10:30  -137.729069c -6.84  -4.27c
iter:  21 06:11:39  -137.729013c -6.95  -4.36c
iter:  22 06:12:52  -137.729073c -6.95  -4.45c
iter:  23 06:14:05  -137.729123c -7.41c -4.58c

Converged after 23 iterations.

Dipole moment: (-154.552226, 2.198348, -0.066147) |e|*Ang

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

Kinetic:       -230.750010
Potential:      +24.504494
External:        +0.000000
XC:             +73.547694
Entropy (-ST):   -2.689506
Local:           -3.686547
--------------------------
Free energy:   -139.073876
Extrapolated:  -137.729123

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.39414    1.48760
  0   360     -0.38966    1.47033
  0   361     -0.37944    1.42959
  0   362     -0.36681    1.37671

  1   359     -0.32767    1.19789
  1   360     -0.31414    1.13212
  1   361     -0.30380    1.08103
  1   362     -0.29258    1.02508


Fermi level: -0.28756

No gap

Forces in eV/Ang:
  0 Pd    0.04960   -0.05011    0.03192
  1 Pd    0.05671   -0.03033    0.01446
  2 Pd    0.02077   -0.04861   -0.03655
  3 Pd    0.02723   -0.00084   -0.06920
  4 Pd   -0.03659    0.00305   -0.11922
  5 Pd   -0.01545    0.03336   -0.08763
  6 Pd   -0.07497    0.02339    0.16042
  7 Pd   -0.05898    0.04351    0.15386
  8 Pd    0.00989    0.00258   -0.02134
  9 Pd   -0.06849   -0.02187    0.03127
 10 Au   -0.01348    0.00851   -0.07784
 11 Pd    0.05581   -0.00046   -0.05913
 12 Au    0.01879   -0.00323    0.08053
 13 Au   -0.03531    0.00371    0.08132
 14 Pd   -0.07639   -0.07794   -0.03094
 15 Pd    0.11910    0.04552   -0.02470
 16 Pd    0.14629   -0.01044   -0.02123
 17 Pd    0.00702   -0.08380   -0.02442
 18 Au   -0.01269    0.01409    0.18307
 19 Pd    0.01129   -0.04436    0.04110
 20 Pd    0.01258   -0.01387   -0.01767
 21 Pd    0.01483    0.00675    0.05447
 22 Pd   -0.01834    0.05868   -0.00625
 23 Au   -0.13297    0.07263    0.04870
 24 Pd    0.06529   -0.01057   -0.00919
 25 Pd    0.02011   -0.06858    0.00284
 26 Pd    0.02114   -0.01952   -0.05989
 27 Pd    0.02096   -0.00822   -0.06623
 28 Pd   -0.04102   -0.00223   -0.15320
 29 Pd   -0.01833    0.04893   -0.16766
 30 Pd   -0.04309    0.08098    0.19559
 31 Pd   -0.03489    0.01939    0.06734
 32 Pd   -0.00672    0.04071    0.02042
 33 Pd    0.00944    0.01550    0.04435
 34 Au   -0.10727    0.07544   -0.08401
 35 Pd   -0.02066   -0.01695   -0.06223
 36 Pd    0.11327    0.06226    0.02699
 37 Pd   -0.08914   -0.06365    0.01524
 38 Au    0.02476   -0.00529    0.05657
 39 Au    0.01394   -0.02807    0.05763
 40 Pd   -0.01410    0.00989   -0.12633
 41 Pd   -0.00699   -0.02816   -0.19440
 42 Pd    0.02865   -0.01675    0.09848
 43 Pd    0.06949   -0.01541    0.07075
 44 Pd    0.00974    0.00626    0.00927
 45 Au   -0.00597   -0.01667    0.10050
 46 Pd   -0.02574   -0.00075   -0.05087
 47 Pd    0.01151    0.01182   -0.06729

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297615   -0.026554   10.094676    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105156    2.189847   10.091886    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590945    4.016189   10.835306    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803705    1.837975   10.827652    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.270181    3.685360   11.528421    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459262    1.471443   11.535767    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959559    3.329587   12.438522    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163192    1.115922   12.427534    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.668801    2.930000   13.261990    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915975    0.740614   13.222447    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.349332    2.596573   14.064716    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.550111    0.372685   14.075022    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.107833    2.237978   14.901819    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.243533   -0.017420   14.899611    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820290    1.851017   15.729510    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547813    4.031458   15.738187    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.483112    1.451443   16.566317    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301264    3.644791   16.575158    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194188    1.101630   17.574212    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023842    3.308512   17.460838    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.942868    0.754275   18.210880    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663541    2.949100   18.175849    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553862    0.377435   18.945391    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.311109    2.614154   19.061980    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.898106    4.387096   10.094093    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680432    6.569934   10.096116    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192080    8.425291   10.821917    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381704    6.220322   10.822267    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866340    8.074230   11.528793    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062798    5.865169   11.526179    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523381    7.706578   12.442538    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763885    5.494951   12.450131    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284917    7.318468   13.218925    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472363    5.136716   13.234672    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.985674    6.947066   14.048701    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185102    4.781516   14.053015    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652485    6.574213   14.900682    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.900149    4.395539   14.900842    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.373210    6.192690   15.736785    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.215926    8.434255   15.743058    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.133780    5.817984   16.556460    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.920007    8.037468   16.550553    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791481    5.482259   17.449879    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.534594    7.661103   17.475903    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.442232    5.129839   18.203810    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261492    7.320984   18.348608    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.180606    4.765226   18.946567    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.996477    6.971739   18.916432    ( 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 06:15:45  -139.453546  -2.01
iter:   2 06:16:50  -156.465584  -1.79  -2.14
iter:   3 06:17:55  -138.773643  -2.29  -1.68
iter:   4 06:19:00  -137.852229  -2.87  -2.34
iter:   5 06:20:04  -137.826447  -3.65  -2.85
iter:   6 06:21:09  -137.809552c -4.03  -2.93
iter:   7 06:22:13  -137.816241c -4.54  -3.09
iter:   8 06:23:26  -137.803590c -4.59  -3.04
iter:   9 06:24:42  -137.802536c -4.69  -3.26
iter:  10 06:25:59  -137.801643c -5.17  -3.38
iter:  11 06:27:14  -137.800450c -5.20  -3.44
iter:  12 06:28:27  -137.800155c -5.24  -3.59
iter:  13 06:29:38  -137.803185c -5.59  -3.68
iter:  14 06:30:43  -137.800001c -5.86  -3.63
iter:  15 06:31:43  -137.799843c -5.98  -3.71
iter:  16 06:32:46  -137.799868c -6.12  -4.07c
iter:  17 06:33:48  -137.800016c -6.61  -4.17c
iter:  18 06:34:51  -137.800010c -6.97  -4.27c
iter:  19 06:35:54  -137.800077c -6.83  -4.35c
iter:  20 06:36:56  -137.800060c -7.06  -4.48c
iter:  21 06:37:59  -137.800134c -7.45c -4.61c

Converged after 21 iterations.

Dipole moment: (-154.275741, 2.618360, -0.065926) |e|*Ang

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

Kinetic:       -234.312810
Potential:      +27.402715
External:        +0.000000
XC:             +74.116807
Entropy (-ST):   -2.675013
Local:           -3.669340
--------------------------
Free energy:   -139.137640
Extrapolated:  -137.800134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.40529    1.48764
  0   360     -0.39723    1.45634
  0   361     -0.38613    1.41131
  0   362     -0.37929    1.38251

  1   359     -0.33842    1.19608
  1   360     -0.32285    1.12019
  1   361     -0.31540    1.08334
  1   362     -0.30392    1.02611


Fermi level: -0.29869

No gap

Forces in eV/Ang:
  0 Pd    0.04107   -0.03415    0.02194
  1 Pd    0.04398   -0.03670   -0.00089
  2 Pd    0.00292    0.00732   -0.04189
  3 Pd   -0.02991   -0.00077   -0.03841
  4 Pd    0.00239   -0.01567   -0.02841
  5 Pd    0.02998   -0.01371   -0.01216
  6 Pd   -0.03675   -0.02341    0.06922
  7 Pd   -0.01257    0.00372    0.06864
  8 Pd   -0.00188    0.00084   -0.00115
  9 Pd   -0.07427    0.01661    0.01491
 10 Au   -0.00432    0.00172   -0.05984
 11 Pd    0.05232    0.02669   -0.05169
 12 Au   -0.02101   -0.01972    0.10638
 13 Au    0.00682    0.00944    0.10978
 14 Pd    0.03323   -0.04730    0.00622
 15 Pd    0.07142   -0.01226   -0.00723
 16 Pd    0.01844   -0.00222   -0.00308
 17 Pd   -0.00094   -0.00770   -0.02182
 18 Au   -0.04609    0.04960    0.11417
 19 Pd   -0.04590   -0.01163   -0.03423
 20 Pd   -0.01709   -0.05341   -0.03080
 21 Pd    0.02545   -0.03341   -0.00507
 22 Pd    0.01599    0.01680   -0.02889
 23 Au   -0.02758    0.01657    0.01254
 24 Pd    0.04015   -0.03121   -0.05627
 25 Pd    0.04590   -0.04083   -0.02981
 26 Pd   -0.03733    0.02733   -0.03740
 27 Pd   -0.01685    0.02250   -0.01618
 28 Pd   -0.00801   -0.00840   -0.05017
 29 Pd   -0.00282    0.01285   -0.06262
 30 Pd    0.01517    0.03448    0.08096
 31 Pd   -0.01468    0.02046    0.06446
 32 Pd   -0.07006    0.03708    0.01331
 33 Pd    0.02876    0.04334    0.03451
 34 Au   -0.02492    0.03711   -0.07866
 35 Pd   -0.06725   -0.02471   -0.03192
 36 Pd    0.01836    0.01934    0.05913
 37 Pd   -0.03478    0.01311    0.06983
 38 Au    0.05392   -0.03789    0.03279
 39 Au   -0.01140   -0.02556    0.05968
 40 Pd   -0.03394   -0.01990   -0.07854
 41 Pd    0.03021    0.02831   -0.10344
 42 Pd   -0.02087    0.00463   -0.02923
 43 Pd    0.01017    0.04117    0.01062
 44 Pd    0.07274    0.01118    0.00676
 45 Au    0.04540   -0.01590    0.02364
 46 Pd   -0.02476   -0.00119   -0.02721
 47 Pd   -0.02105    0.01784   -0.02721

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306859   -0.036857   10.109779    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117330    2.182946   10.102904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593037    4.013211   10.830065    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.802414    1.838362   10.820277    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267611    3.685875   11.506004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459352    1.471664   11.517737    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949949    3.332404   12.450855    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156279    1.121461   12.443012    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.665632    2.930353   13.258761    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905666    0.742403   13.218857    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.347398    2.599225   14.050383    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.552569    0.377376   14.061239    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.103788    2.233220   14.921154    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.246645   -0.014298   14.920940    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825837    1.844226   15.728110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.555776    4.030236   15.736547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493918    1.450061   16.565532    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304361    3.634567   16.572536    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191635    1.105839   17.616942    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.024067    3.305065   17.468681    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.944912    0.748905   18.207743    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664646    2.947644   18.175594    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551451    0.383723   18.934202    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.291495    2.626328   19.072762    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.909329    4.380911   10.097603    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689552    6.558544   10.104013    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190589    8.427439   10.813666    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379936    6.221218   10.816879    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862832    8.074343   11.502280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060569    5.869177   11.496807    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517363    7.715356   12.458411    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759220    5.498699   12.461993    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276007    7.324595   13.217279    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474264    5.144126   13.234347    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980101    6.952262   14.027179    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175583    4.780936   14.039567    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.655272    6.574789   14.908047    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897759    4.397354   14.908895    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384101    6.189554   15.745793    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.210981    8.429967   15.756413    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.134194    5.812125   16.539225    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.930077    8.035880   16.526584    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793088    5.480234   17.459007    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.538398    7.661940   17.492249    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.446833    5.131875   18.207226    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263571    7.319425   18.370752    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176504    4.764444   18.933668    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.997503    6.975770   18.898417    ( 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 06:39:30  -138.123495  -2.31
iter:   2 06:40:32  -138.346899  -2.79  -2.52
iter:   3 06:41:35  -138.598194  -3.11  -2.44
iter:   4 06:42:37  -137.855426  -3.57  -2.28
iter:   5 06:43:39  -137.838643  -4.34  -2.99
iter:   6 06:44:41  -137.833036c -4.52  -3.17
iter:   7 06:45:43  -137.831084c -4.65  -3.31
iter:   8 06:46:45  -137.830284c -5.06  -3.46
iter:   9 06:47:47  -137.830582c -5.20  -3.55
iter:  10 06:48:50  -137.829368c -5.40  -3.69
iter:  11 06:49:53  -137.829976c -5.70  -3.64
iter:  12 06:50:55  -137.829380c -6.10  -3.93
iter:  13 06:51:57  -137.829501c -6.15  -3.98
iter:  14 06:53:00  -137.829511c -6.24  -4.13c
iter:  15 06:54:02  -137.829522c -6.57  -4.24c
iter:  16 06:55:05  -137.829590c -6.82  -4.28c
iter:  17 06:56:08  -137.829192c -6.88  -4.28c
iter:  18 06:57:10  -137.829387c -7.22  -4.22c
iter:  19 06:58:12  -137.829317c -7.23  -4.49c
iter:  20 06:59:14  -137.829341c -7.47c -4.56c

Converged after 20 iterations.

Dipole moment: (-154.141201, 3.054205, -0.065811) |e|*Ang

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

Kinetic:       -236.294806
Potential:      +29.028853
External:        +0.000000
XC:             +74.434733
Entropy (-ST):   -2.667226
Local:           -3.664508
--------------------------
Free energy:   -139.162954
Extrapolated:  -137.829341

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41405    1.48703
  0   360     -0.40403    1.44789
  0   361     -0.39331    1.40402
  0   362     -0.38752    1.37951

  1   359     -0.34773    1.19792
  1   360     -0.33108    1.11676
  1   361     -0.32419    1.08265
  1   362     -0.31302    1.02701


Fermi level: -0.30762

No gap

Forces in eV/Ang:
  0 Pd    0.01218   -0.00239   -0.00682
  1 Pd    0.00226   -0.01771   -0.01617
  2 Pd   -0.00480    0.01568   -0.00244
  3 Pd   -0.00780   -0.00588    0.00525
  4 Pd    0.02277   -0.01424    0.01448
  5 Pd    0.02154   -0.02248    0.01555
  6 Pd    0.00098   -0.01058    0.03225
  7 Pd    0.01130   -0.01079    0.02275
  8 Pd   -0.01736    0.02085    0.00325
  9 Pd   -0.03785    0.02158    0.03944
 10 Au   -0.01004   -0.00541   -0.01080
 11 Pd    0.02582    0.01801   -0.03139
 12 Au    0.01991    0.00398    0.05857
 13 Au   -0.00715   -0.01585    0.07411
 14 Pd    0.01586   -0.01622   -0.00981
 15 Pd    0.03414   -0.01473   -0.00446
 16 Pd   -0.01853    0.02634   -0.01026
 17 Pd   -0.03330    0.01189   -0.00967
 18 Au   -0.04329    0.03491    0.07046
 19 Pd   -0.02360   -0.00274   -0.04360
 20 Pd   -0.01733   -0.03052   -0.02015
 21 Pd   -0.01315   -0.01549   -0.02998
 22 Pd    0.01230   -0.02264   -0.00779
 23 Au    0.03464   -0.01277    0.01166
 24 Pd    0.01111   -0.02005   -0.02905
 25 Pd    0.02720   -0.00773   -0.02026
 26 Pd   -0.03172    0.01411    0.00118
 27 Pd   -0.00410    0.00571    0.01540
 28 Pd    0.01643   -0.00411    0.00962
 29 Pd    0.00256   -0.01740    0.01406
 30 Pd    0.01911   -0.00339    0.02382
 31 Pd    0.01855   -0.01666    0.00143
 32 Pd   -0.04085    0.02535    0.02311
 33 Pd   -0.00969    0.02459    0.02156
 34 Au   -0.03788    0.03240   -0.01598
 35 Pd   -0.01512   -0.01196   -0.01731
 36 Pd    0.02246    0.00351    0.04344
 37 Pd   -0.01484   -0.01061    0.03799
 38 Au   -0.00557   -0.02279    0.00798
 39 Au    0.03151   -0.01893    0.01081
 40 Pd   -0.00574    0.00810   -0.02687
 41 Pd   -0.01280    0.02213   -0.02650
 42 Pd   -0.01417    0.00801   -0.06160
 43 Pd    0.00341    0.02362   -0.01484
 44 Pd    0.03430    0.02396   -0.00683
 45 Au    0.02738    0.01067   -0.01491
 46 Pd    0.00529   -0.00386    0.00851
 47 Pd   -0.01129    0.00494   -0.01316

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.310001   -0.039255   10.112066    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120017    2.179646   10.103367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593022    4.014212   10.829033    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801689    1.837698   10.819518    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.269706    3.684439   11.502681    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461579    1.469201   11.515415    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948193    3.332323   12.456970    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155950    1.121668   12.449486    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.662681    2.933078   13.258330    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899433    0.745125   13.222786    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.346299    2.598859   14.046509    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.555385    0.380384   14.054428    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.104675    2.231731   14.932219    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247682   -0.015020   14.934654    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.828568    1.841178   15.726362    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560902    4.028157   15.735656    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494686    1.453209   16.563912    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301040    3.633002   16.570775    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186656    1.109929   17.633673    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.021822    3.303743   17.465690    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.943162    0.744540   18.204838    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.663012    2.945971   18.172088    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.552216    0.382326   18.931253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.291037    2.627673   19.076848    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912888    4.377347   10.095554    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694519    6.555361   10.103746    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187049    8.429190   10.812092    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379281    6.221683   10.817459    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.864044    8.073935   11.497652    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060454    5.867889   11.492162    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.517800    7.716594   12.464229    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760453    5.497324   12.464423    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269885    7.328875   13.220135    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.472997    5.148352   13.236325    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.974290    6.956998   14.020834    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172319    4.779830   14.034384    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.658307    6.574925   14.914430    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.896023    4.396591   14.914527    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385887    6.187649   15.748919    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.212499    8.426829   15.760506    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.133759    5.812414   16.532390    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.930422    8.037578   16.518432    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.792144    5.480618   17.454086    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.540284    7.664472   17.494147    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.451123    5.135240   18.207249    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.266564    7.320948   18.373245    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.176498    4.763667   18.932168    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.996762    6.977096   18.892869    ( 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 07:00:47  -137.868416  -3.14
iter:   2 07:01:49  -138.037297  -3.73  -2.98
iter:   3 07:02:43  -137.889516c -3.95  -2.54
iter:   4 07:03:38  -137.840119c -4.74  -2.91
iter:   5 07:04:33  -137.838574c -5.18  -3.41
iter:   6 07:05:27  -137.837143c -5.38  -3.54
iter:   7 07:06:21  -137.836507c -5.42  -3.65
iter:   8 07:07:16  -137.836293c -5.73  -3.78
iter:   9 07:08:14  -137.836646c -5.88  -3.87
iter:  10 07:09:27  -137.836106c -6.33  -4.07c
iter:  11 07:10:40  -137.836558c -6.29  -3.94
iter:  12 07:11:54  -137.836424c -6.75  -4.21c
iter:  13 07:12:59  -137.836286c -6.81  -4.35c
iter:  14 07:14:03  -137.836349c -6.94  -4.52c
iter:  15 07:15:01  -137.836277c -7.31  -4.65c
iter:  16 07:15:55  -137.836299c -7.74c -4.69c

Converged after 16 iterations.

Dipole moment: (-153.677343, 3.302686, -0.062430) |e|*Ang

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

Kinetic:       -236.408634
Potential:      +29.106633
External:        +0.000000
XC:             +74.450611
Entropy (-ST):   -2.666216
Local:           -3.651801
--------------------------
Free energy:   -139.169407
Extrapolated:  -137.836299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41524    1.48577
  0   360     -0.40525    1.44668
  0   361     -0.39474    1.40367
  0   362     -0.38856    1.37748

  1   359     -0.35009    1.20194
  1   360     -0.33325    1.11997
  1   361     -0.32567    1.08246
  1   362     -0.31444    1.02652


Fermi level: -0.30914

No gap

Forces in eV/Ang:
  0 Pd   -0.00151    0.00739   -0.00493
  1 Pd   -0.00817   -0.00353   -0.00362
  2 Pd    0.01360   -0.00656    0.00670
  3 Pd    0.00464   -0.01263    0.01834
  4 Pd    0.00537   -0.00974    0.00989
  5 Pd    0.00890   -0.00144    0.00353
  6 Pd    0.00531   -0.01047   -0.00807
  7 Pd    0.00472   -0.00647    0.00469
  8 Pd    0.00035    0.00812   -0.00459
  9 Pd   -0.00428    0.01468    0.00179
 10 Au    0.00359   -0.00465   -0.00732
 11 Pd    0.00947    0.00122   -0.01138
 12 Au   -0.00720    0.00481    0.02152
 13 Au   -0.00991    0.00378    0.02764
 14 Pd    0.01392   -0.00036   -0.00729
 15 Pd   -0.00019   -0.00518   -0.00218
 16 Pd   -0.02894    0.01164    0.00773
 17 Pd   -0.01581    0.02286    0.00614
 18 Au   -0.01492    0.01184    0.04292
 19 Pd   -0.01314    0.00355   -0.02033
 20 Pd   -0.00363    0.00162   -0.01020
 21 Pd    0.00533   -0.00556   -0.02564
 22 Pd    0.00719   -0.01135   -0.02016
 23 Au    0.00385    0.00159    0.00721
 24 Pd   -0.00395   -0.01231   -0.00792
 25 Pd    0.01057    0.00603   -0.00885
 26 Pd    0.00227   -0.00716    0.02336
 27 Pd    0.01259   -0.00717    0.01917
 28 Pd    0.00288   -0.00448    0.01076
 29 Pd    0.00205   -0.00568    0.01423
 30 Pd    0.01327   -0.00493    0.00021
 31 Pd    0.00014    0.00342   -0.00546
 32 Pd   -0.01928    0.00522    0.00467
 33 Pd   -0.00243   -0.00431    0.00399
 34 Au    0.01354   -0.00372   -0.01640
 35 Pd   -0.00738   -0.00565    0.00016
 36 Pd   -0.01505    0.00113    0.00256
 37 Pd    0.00342    0.00912   -0.00056
 38 Au   -0.00246   -0.01588   -0.00271
 39 Au    0.00395   -0.00007    0.00465
 40 Pd   -0.00986   -0.00824    0.00643
 41 Pd    0.00944    0.01858    0.00361
 42 Pd    0.00414    0.00481   -0.04394
 43 Pd   -0.00890    0.01223   -0.00524
 44 Pd    0.00415   -0.00135   -0.00483
 45 Au    0.00664    0.00589   -0.01785
 46 Pd    0.00790    0.00036   -0.01024
 47 Pd    0.00262   -0.00603   -0.01619

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.436    32.435   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    113.756   113.756   1.2% |
Hamiltonian:                                23.554     0.097   0.0% |
 Atomic:                                     8.078     7.088   0.1% |
  XC Correction:                             0.990     0.990   0.0% |
 Calculate atomic Hamiltonians:             10.300    10.300   0.1% |
 Communicate:                                0.060     0.060   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.967     4.967   0.1% |
LCAO initialization:                       113.798     0.314   0.0% |
 LCAO eigensolver:                           9.275     0.002   0.0% |
  Calculate projections:                     0.091     0.091   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 0.024     0.024   0.0% |
  Orbital Layouts:                           0.658     0.658   0.0% |
  Potential matrix:                          8.334     8.334   0.1% |
  Sum over cells:                            0.091     0.091   0.0% |
 LCAO to grid:                             102.966   102.966   1.1% |
 Set positions (LCAO WFS):                   1.244     0.267   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.681     0.681   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.680     0.680   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                8849.351   276.053   3.0% ||
 Davidson:                                7464.893  1338.500  14.6% |-----|
  Apply H:                                 715.407   700.995   7.6% |--|
   HMM T:                                   14.412    14.412   0.2% |
  Subspace diag:                          1251.181     0.036   0.0% |
   calc_h_matrix:                          927.971   211.665   2.3% ||
    Apply H:                               716.306   700.146   7.6% |--|
     HMM T:                                 16.160    16.160   0.2% |
   diagonalize:                             25.415    25.415   0.3% |
   rotate_psi:                             297.760   297.760   3.2% ||
  calc. matrices:                         2721.290  1292.611  14.1% |-----|
   Apply H:                               1428.678  1400.071  15.3% |-----|
    HMM T:                                  28.608    28.608   0.3% |
  diagonalize:                             845.517   845.517   9.2% |---|
  rotate_psi:                              592.997   592.997   6.5% |--|
 Density:                                  700.685     0.007   0.0% |
  Atomic density matrices:                   1.488     1.488   0.0% |
  Mix:                                     274.266   274.266   3.0% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          424.811   424.805   4.6% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              381.412     1.948   0.0% |
  Atomic:                                   54.942    32.221   0.4% |
   XC Correction:                           22.721    22.721   0.2% |
  Calculate atomic Hamiltonians:           218.035   218.035   2.4% ||
  Communicate:                               1.696     1.696   0.0% |
  Poisson:                                   1.025     1.025   0.0% |
  XC 3D grid:                              103.767   103.767   1.1% |
 Orthonormalize:                            26.308     0.003   0.0% |
  calc_s_matrix:                             4.774     4.774   0.1% |
  inverse-cholesky:                          0.435     0.435   0.0% |
  projections:                              14.297    14.297   0.2% |
  rotate_psi_s:                              6.800     6.800   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      44.947    44.947   0.5% |
-------------------------------------------------------------------
Total:                                              9178.559 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 07:16:11 2023
