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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 05:59:15 2023
Arch:   x86_64
Pid:    56251
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 ...

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

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

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 223.60 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Au     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 Au     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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 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 Au     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 Au     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 Pd     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 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 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:03:23  -178.913863
iter:   2 06:04:36  -167.716708  -1.29  -1.20
iter:   3 06:05:48  -176.660025  -1.45  -1.26
iter:   4 06:06:58  -164.960465  -1.29  -1.24
iter:   5 06:08:07  -152.108904  -0.68  -1.32
iter:   6 06:09:37  -145.430600  -1.61  -1.66
iter:   7 06:10:48  -140.668459  -1.98  -1.78
iter:   8 06:12:00  -138.877153  -2.05  -1.83
iter:   9 06:13:11  -139.475747  -2.29  -1.97
iter:  10 06:14:23  -138.411383  -2.64  -2.02
iter:  11 06:15:34  -138.181979  -3.18  -2.13
iter:  12 06:16:46  -137.914071  -2.79  -2.19
iter:  13 06:17:57  -137.814875  -2.93  -2.32
iter:  14 06:19:07  -137.802902c -3.35  -2.45
iter:  15 06:20:19  -137.792069c -3.81  -2.50
iter:  16 06:21:32  -137.895758c -3.82  -2.56
iter:  17 06:22:43  -137.746065c -3.78  -2.49
iter:  18 06:23:56  -137.739788c -3.94  -2.69
iter:  19 06:25:06  -137.737959c -4.31  -2.77
iter:  20 06:26:16  -137.736424c -4.40  -2.82
iter:  21 06:27:24  -137.737070c -4.64  -2.90
iter:  22 06:28:36  -137.748069c -4.68  -2.97
iter:  23 06:29:46  -137.735430c -4.67  -2.95
iter:  24 06:30:57  -137.732853c -4.98  -3.09
iter:  25 06:32:03  -137.732379c -5.03  -3.23
iter:  26 06:33:04  -137.731039c -5.44  -3.38
iter:  27 06:34:05  -137.730126c -5.44  -3.47
iter:  28 06:35:01  -137.731499c -5.71  -3.45
iter:  29 06:36:02  -137.728442c -5.55  -3.50
iter:  30 06:37:03  -137.727937c -5.60  -3.62
iter:  31 06:38:03  -137.727644c -6.15  -3.84
iter:  32 06:39:04  -137.727429c -6.56  -3.97
iter:  33 06:40:00  -137.727282c -6.53  -4.01c
iter:  34 06:41:00  -137.728254c -6.53  -4.04c
iter:  35 06:42:01  -137.727327c -6.75  -3.86
iter:  36 06:43:02  -137.727324c -7.22  -4.17c
iter:  37 06:44:02  -137.727314c -7.54c -4.21c

Converged after 37 iterations.

Dipole moment: (-157.499033, -0.143903, 0.037568) |e|*Ang

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

Kinetic:       -225.724295
Potential:      +22.963758
External:        +0.000000
XC:             +69.819204
Entropy (-ST):   -2.630412
Local:           -3.470775
--------------------------
Free energy:   -139.042521
Extrapolated:  -137.727314

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40895    1.48722
  0   358     -0.40401    1.46815
  0   359     -0.37049    1.32755
  0   360     -0.31932    1.08407

  1   357     -0.35065    1.23634
  1   358     -0.33607    1.16646
  1   359     -0.31558    1.06546
  1   360     -0.31265    1.05085


Fermi level: -0.30247

No gap

Forces in eV/Ang:
  0 Au    0.02833   -0.00908   -0.28570
  1 Pd    0.16715    0.09292    0.29603
  2 Au    0.18366   -0.28736   -0.30671
  3 Pd   -0.15054    0.07965    0.02580
  4 Pd    0.04586    0.19444   -0.20293
  5 Pd   -0.11158    0.22454   -0.34750
  6 Pd    0.01053    0.16406   -0.06925
  7 Au    0.06668    0.17708    0.09910
  8 Pd   -0.00625    0.13330    0.01219
  9 Pd   -0.17830    0.14331   -0.06574
 10 Pd   -0.02094    0.13838    0.03901
 11 Au    0.36919    0.16418    0.14148
 12 Pd   -0.01243    0.01439   -0.05056
 13 Pd    0.12224   -0.11203    0.12435
 14 Au   -0.19963    0.19624    0.13548
 15 Pd   -0.09914    0.21568   -0.07010
 16 Pd    0.24733   -0.03128    0.12233
 17 Au    0.04911   -0.03114    0.11371
 18 Pd    0.08895   -0.16280    0.26921
 19 Pd    0.08938    0.05678    0.37950
 20 Pd   -0.20482   -0.05901   -0.03478
 21 Pd   -0.02133    0.20198   -0.00330
 22 Au    0.02408    0.01055    0.07249
 23 Pd   -0.04257    0.04301   -0.27797
 24 Pd   -0.12666   -0.11657    0.37708
 25 Au   -0.00144   -0.01784   -0.24603
 26 Pd    0.09366   -0.07846   -0.00748
 27 Pd    0.28642   -0.10381    0.12593
 28 Au   -0.23912    0.15627   -0.90921
 29 Pd   -0.23890   -0.17461   -0.34501
 30 Pd    0.08634   -0.12082    0.20200
 31 Pd   -0.12405   -0.19819    0.11571
 32 Pd   -0.07317   -0.19918    0.08974
 33 Pd    0.13128    0.03657    0.24413
 34 Au   -0.23850   -0.32193    0.26910
 35 Pd   -0.03448   -0.04721   -0.06223
 36 Pd    0.25101   -0.19544    0.06115
 37 Pd    0.00259    0.00461   -0.06865
 38 Pd   -0.12290    0.18754   -0.07045
 39 Pd   -0.27488   -0.03689    0.11170
 40 Pd    0.10076    0.03674    0.23746
 41 Pd    0.03582   -0.30249    0.27633
 42 Pd    0.04548   -0.05939    0.22469
 43 Pd    0.16423   -0.13393    0.19679
 44 Pd   -0.07889    0.05071   -0.04404
 45 Pd    0.04889    0.00393   -0.12823
 46 Pd   -0.01241    0.12299   -0.32557
 47 Pd   -0.12472   -0.05263   -0.41523

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.283719   -0.000908    9.971430    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092787    2.207937   10.029603    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606472    4.002114   10.788716    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777867    1.840169   10.821967    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285472    3.683852   11.618480    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474541    1.488218   11.604023    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.974718    3.314373   12.451235    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.185147    1.117030   12.468070    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689889    2.944857   13.278766    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877498    0.747213   13.270973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381199    2.578924   14.100834    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625026    0.382858   14.111081    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074829    2.200084   14.911264    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.293110   -0.011203   14.928755    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.772958    1.851829   15.749254    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578192    4.052417   15.728696    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510433    1.462635   16.567326    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.285797    3.661294   16.566464    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.187374    1.083042   17.401401    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982603    3.303645   17.412429    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874845    0.726981   18.190388    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688381    2.951725   18.193537    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590514    0.367496   19.020502    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379035    2.569387   18.985455    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858592    4.385633   10.037708    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666301    6.594151    9.975397    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187845    8.420293   10.818639    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411935    6.219113   10.831980    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.847346    8.077325   11.547852    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052182    5.845592   11.604272    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.572671    7.683175   12.478360    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756446    5.476794   12.469731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273569    7.308899   13.286521    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498828    5.133829   13.301959    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.949815    6.930183   14.123843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175031    4.759010   14.090710    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.691546    6.576391   14.922435    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871518    4.397751   14.909455    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371003    6.248248   15.728661    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150991    8.424450   15.746877    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086148    5.866727   16.578839    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.874840    8.031449   16.582726    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.773399    5.490673   17.396949    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580461    7.681864   17.394159    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.477811    5.135243   18.189462    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285775    7.329209   18.181043    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.177238    4.776030   18.980696    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961193    6.957113   18.971730    ( 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 06:45:36  -148.267241  -1.46
iter:   2 06:46:39  -198.394203  -1.04  -1.75
iter:   3 06:47:36  -144.335136  -1.69  -1.39
iter:   4 06:48:38  -138.933837  -2.12  -1.95
iter:   5 06:49:41  -138.334095  -2.85  -2.34
iter:   6 06:50:45  -138.167827  -2.90  -2.48
iter:   7 06:51:48  -138.192071c -3.57  -2.55
iter:   8 06:52:49  -138.052751c -3.69  -2.55
iter:   9 06:53:46  -138.021229c -3.90  -2.76
iter:  10 06:54:49  -138.012913c -4.18  -2.91
iter:  11 06:55:52  -138.007906c -4.65  -3.02
iter:  12 06:56:54  -138.005203c -4.91  -3.12
iter:  13 06:57:58  -138.004592c -4.54  -3.22
iter:  14 06:58:48  -138.004937c -5.04  -3.42
iter:  15 06:59:45  -138.009376c -5.21  -3.50
iter:  16 07:00:41  -138.004087c -5.47  -3.38
iter:  17 07:01:38  -138.003847c -5.39  -3.63
iter:  18 07:03:33  -138.003752c -5.73  -3.77
iter:  19 07:05:00  -138.003501c -5.95  -3.83
iter:  20 07:06:29  -138.003341c -6.29  -3.94
iter:  21 07:08:04  -138.003157c -6.38  -4.05c
iter:  22 07:09:56  -138.003344c -6.75  -4.13c
iter:  23 07:11:32  -138.002983c -6.76  -4.15c
iter:  24 07:13:06  -138.003188c -6.89  -4.18c
iter:  25 07:14:50  -138.003183c -7.03  -4.38c
iter:  26 07:16:21  -138.003218c -7.15  -4.50c
iter:  27 07:17:53  -138.003229c -7.52c -4.63c

Converged after 27 iterations.

Dipole moment: (-154.517268, 0.140034, 0.042565) |e|*Ang

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

Kinetic:       -237.061540
Potential:      +32.962900
External:        +0.000000
XC:             +70.872667
Entropy (-ST):   -2.624428
Local:           -3.465042
--------------------------
Free energy:   -139.315443
Extrapolated:  -138.003229

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41431    1.48061
  0   358     -0.40749    1.45396
  0   359     -0.37682    1.32421
  0   360     -0.32505    1.07733

  1   357     -0.35726    1.23413
  1   358     -0.34009    1.15152
  1   359     -0.32355    1.06984
  1   360     -0.31802    1.04232


Fermi level: -0.30955

No gap

Forces in eV/Ang:
  0 Au    0.06566   -0.03905   -0.00913
  1 Pd    0.07416    0.01397    0.16757
  2 Au    0.07183    0.04966   -0.17957
  3 Pd   -0.08697    0.08264    0.01308
  4 Pd   -0.00814    0.05177   -0.11977
  5 Pd    0.01805   -0.02647   -0.15469
  6 Pd   -0.03763    0.09055    0.09904
  7 Au   -0.15075   -0.00633   -0.03544
  8 Pd    0.03389    0.01168   -0.00007
  9 Pd    0.13599   -0.09341    0.06218
 10 Pd    0.01144    0.08487   -0.00516
 11 Au   -0.11292   -0.11310   -0.06269
 12 Pd   -0.04117    0.06313    0.09437
 13 Pd    0.07294    0.03050    0.07873
 14 Au    0.02255   -0.07512    0.05138
 15 Pd   -0.00093    0.00692    0.02925
 16 Pd    0.03223   -0.04699    0.05967
 17 Au    0.07214    0.02515   -0.09474
 18 Pd    0.04983   -0.03627    0.18163
 19 Pd    0.02322    0.02102    0.24048
 20 Pd   -0.03824   -0.00325   -0.00538
 21 Pd    0.01569    0.05152   -0.00116
 22 Au   -0.03837    0.04595    0.00795
 23 Pd   -0.05048    0.04266   -0.12937
 24 Pd   -0.01739   -0.02654    0.20848
 25 Au    0.10812   -0.12393    0.00577
 26 Pd   -0.11250   -0.03935   -0.00146
 27 Pd   -0.00279   -0.00071    0.04417
 28 Au   -0.00657   -0.01862   -0.22612
 29 Pd   -0.03680    0.00787   -0.16584
 30 Pd   -0.08454   -0.00574   -0.08596
 31 Pd   -0.00672    0.11420   -0.04987
 32 Pd    0.02390   -0.00932   -0.00300
 33 Pd    0.01451   -0.06343   -0.03724
 34 Au    0.08073    0.17554   -0.11737
 35 Pd   -0.03594   -0.08818    0.04235
 36 Pd   -0.05231    0.00907    0.03383
 37 Pd   -0.06079   -0.02927    0.08091
 38 Pd    0.05358   -0.02826    0.04989
 39 Pd   -0.01076    0.02711   -0.01066
 40 Pd   -0.00878   -0.10521   -0.00039
 41 Pd    0.09593   -0.00647   -0.02367
 42 Pd    0.04877   -0.05489    0.14276
 43 Pd    0.05028   -0.05300    0.16600
 44 Pd   -0.02592    0.03265   -0.03873
 45 Pd   -0.02344   -0.03049   -0.03451
 46 Pd   -0.04645    0.08993   -0.13113
 47 Pd   -0.07603   -0.00661   -0.14152

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.292039   -0.005687    9.964100    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.105146    2.211611   10.055740    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.618920    4.001641   10.760937    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764368    1.851605   10.824066    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285522    3.694184   11.599987    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474213    1.490033   11.578268    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970535    3.328587   12.461333    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.168929    1.120168   12.466085    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693726    2.949147   13.279025    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889540    0.739398   13.276825    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382082    2.591910   14.101084    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619871    0.373191   14.106828    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069729    2.207802   14.921223    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304342   -0.010081   14.940712    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771228    1.847319   15.758248    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575911    4.057955   15.730590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519631    1.456440   16.577005    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.295333    3.663562   16.557844    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195167    1.075221   17.428600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987284    3.307355   17.448947    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865872    0.725307   18.188995    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689753    2.962192   18.193328    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586542    0.373116   19.023022    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372182    2.575332   18.964193    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853778    4.379967   10.070420    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.678949    6.579225    9.970683    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176704    8.413959   10.818304    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.417883    6.216756   10.839919    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.841336    8.078565   11.501413    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042632    5.842690   11.577264    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564648    7.679855   12.472705    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752940    5.485845   12.466418    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274769    7.303441   13.288136    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503405    5.127192   13.302941    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954057    6.943716   14.115975    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170061    4.747633   14.094313    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690911    6.573173   14.927742    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864445    4.394420   14.917439    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374593    6.249043   15.732969    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.143706    8.426821   15.748074    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.087326    5.855193   16.583996    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886875    8.024062   16.586004    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780115    5.482935   17.418614    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589956    7.672715   17.417939    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473043    5.140182   18.183956    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284097    7.325719   18.174186    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171518    4.789271   18.958185    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949544    6.955185   18.946036    ( 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 07:20:11  -140.644535  -2.01
iter:   2 07:21:41  -156.780020  -1.65  -2.05
iter:   3 07:23:22  -139.570775  -2.16  -1.68
iter:   4 07:24:50  -138.244379  -2.74  -2.25
iter:   5 07:26:15  -138.125116  -3.42  -2.70
iter:   6 07:27:42  -138.135076c -3.80  -2.86
iter:   7 07:29:17  -138.094875c -4.33  -2.86
iter:   8 07:30:44  -138.089224c -4.57  -3.06
iter:   9 07:32:10  -138.086741c -4.50  -3.20
iter:  10 07:33:36  -138.085667c -5.09  -3.36
iter:  11 07:35:03  -138.084875c -5.25  -3.47
iter:  12 07:36:38  -138.090345c -5.25  -3.56
iter:  13 07:38:04  -138.084798c -5.46  -3.41
iter:  14 07:39:30  -138.084772c -5.99  -3.64
iter:  15 07:40:55  -138.084558c -6.15  -3.79
iter:  16 07:42:20  -138.084556c -6.03  -3.91
iter:  17 07:43:56  -138.084485c -6.28  -4.10c
iter:  18 07:45:23  -138.084836c -6.45  -4.21c
iter:  19 07:46:48  -138.084302c -6.74  -4.06c
iter:  20 07:48:14  -138.084461c -6.85  -4.14c
iter:  21 07:49:39  -138.084442c -7.02  -4.39c
iter:  22 07:51:15  -138.084445c -7.38  -4.48c
iter:  23 07:52:38  -138.084426c -7.53c -4.61c

Converged after 23 iterations.

Dipole moment: (-154.327572, -0.068680, 0.044749) |e|*Ang

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

Kinetic:       -238.601503
Potential:      +34.152875
External:        +0.000000
XC:             +71.116825
Entropy (-ST):   -2.613171
Local:           -3.446039
--------------------------
Free energy:   -139.391012
Extrapolated:  -138.084426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41824    1.47236
  0   358     -0.41042    1.44143
  0   359     -0.38182    1.31941
  0   360     -0.33084    1.07594

  1   357     -0.36226    1.22909
  1   358     -0.34511    1.14641
  1   359     -0.33004    1.07200
  1   360     -0.32159    1.02986


Fermi level: -0.31562

No gap

Forces in eV/Ang:
  0 Au    0.03481   -0.04108    0.00029
  1 Pd    0.00252   -0.00738    0.07216
  2 Au    0.01758    0.01788   -0.07827
  3 Pd    0.00287    0.01921    0.05529
  4 Pd   -0.00818   -0.01885   -0.06066
  5 Pd   -0.01938   -0.03722   -0.05665
  6 Pd   -0.04887   -0.02122    0.19151
  7 Au   -0.04436   -0.01866    0.06535
  8 Pd    0.02237   -0.00295   -0.02729
  9 Pd    0.00484   -0.00507   -0.01153
 10 Pd   -0.05975   -0.07808   -0.03558
 11 Au    0.01786    0.00379   -0.07752
 12 Pd    0.03300   -0.03066    0.06039
 13 Pd   -0.04735    0.03527    0.01968
 14 Au    0.04658   -0.03881    0.02371
 15 Pd    0.00506   -0.05283    0.02356
 16 Pd   -0.00199   -0.04855   -0.06112
 17 Au    0.00130   -0.04034   -0.04000
 18 Pd    0.00386    0.02664    0.10721
 19 Pd    0.02515   -0.02845    0.13931
 20 Pd    0.03277    0.00263    0.01851
 21 Pd    0.00761   -0.02158    0.01336
 22 Au   -0.06455    0.03033   -0.00128
 23 Pd   -0.01992    0.06207   -0.04094
 24 Pd    0.02004    0.01955    0.05724
 25 Au    0.09317   -0.08010   -0.01012
 26 Pd   -0.07278    0.00803    0.02834
 27 Pd   -0.05798    0.02670   -0.00878
 28 Au    0.01623   -0.00920   -0.13153
 29 Pd    0.01238    0.06073   -0.02850
 30 Pd   -0.05575    0.02824   -0.03981
 31 Pd    0.02179    0.08552    0.00847
 32 Pd    0.01162    0.02045    0.00229
 33 Pd   -0.04446   -0.00587   -0.06286
 34 Au    0.01293    0.00671   -0.09507
 35 Pd    0.04563    0.07811   -0.03368
 36 Pd   -0.02494    0.02474    0.03226
 37 Pd   -0.02445    0.01974    0.08202
 38 Pd    0.02714   -0.03870    0.00143
 39 Pd    0.07954   -0.00394   -0.01547
 40 Pd    0.05239   -0.00736   -0.17796
 41 Pd    0.06040    0.01335   -0.06303
 42 Pd    0.00679   -0.00594    0.06792
 43 Pd   -0.00734    0.00183    0.09401
 44 Pd    0.01600   -0.00429   -0.01260
 45 Pd   -0.02383   -0.00845    0.00283
 46 Pd   -0.07493    0.03687    0.00712
 47 Pd   -0.03247    0.02653   -0.01837

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.300802   -0.013653    9.958118    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112432    2.213061   10.080090    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628560    4.001043   10.734914    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757541    1.859985   10.833102    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284847    3.697846   11.581457    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470165    1.487796   11.555764    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961911    3.333236   12.492192    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.156450    1.120646   12.475586    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698470    2.951903   13.275367    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893476    0.736851   13.276973    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.373717    2.587669   14.096515    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.624036    0.371341   14.095432    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072158    2.206831   14.933516    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303579   -0.005728   14.949836    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775094    1.841897   15.766812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574653    4.054969   15.734029    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525764    1.446583   16.573623    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.300042    3.658445   16.549673    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.199916    1.074052   17.458120    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993762    3.305443   17.488106    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.864660    0.724371   18.190691    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691198    2.965601   18.195112    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.575908    0.379918   19.024646    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366014    2.587132   18.946537    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853307    4.379169   10.096246    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.697555    6.561326    9.964728    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162589    8.411630   10.822127    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.415062    6.218504   10.843306    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.838663    8.079380   11.453743    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037920    5.848335   11.558271    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554200    7.681242   12.466717    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753296    5.499823   12.467417    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276181    7.302012   13.290065    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500343    5.123932   13.296895    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.955242    6.947073   14.101861    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174120    4.753493   14.090390    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.689664    6.573338   14.935208    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.858003    4.395878   14.931798    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378716    6.245783   15.734266    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149157    8.426880   15.747519    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096329    5.849658   16.563227    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900931    8.019747   16.581234    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784383    5.478216   17.439741    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.594598    7.667743   17.443391    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472505    5.142173   18.179385    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280493    7.323083   18.170383    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158293    4.801375   18.946368    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.938722    6.957616   18.928321    ( 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 07:56:26  -138.733700  -2.18
iter:   2 07:58:06  -140.454089  -2.44  -2.35
iter:   3 07:59:29  -138.952393  -2.72  -2.11
iter:   4 08:01:30  -138.151686  -3.51  -2.32
iter:   5 08:03:51  -138.148038  -3.94  -3.03
iter:   6 08:05:22  -138.137046c -4.39  -3.02
iter:   7 08:06:48  -138.134934c -4.55  -3.21
iter:   8 08:08:30  -138.133410c -4.89  -3.31
iter:   9 08:10:17  -138.132844c -5.04  -3.44
iter:  10 08:11:31  -138.134749c -5.20  -3.47
iter:  11 08:12:47  -138.131851c -5.53  -3.54
iter:  12 08:14:02  -138.131830c -5.77  -3.73
iter:  13 08:15:18  -138.132085c -5.97  -3.83
iter:  14 08:16:33  -138.131843c -6.25  -3.98
iter:  15 08:17:49  -138.131826c -6.22  -4.05c
iter:  16 08:19:04  -138.132125c -6.39  -4.21c
iter:  17 08:20:18  -138.131650c -6.70  -4.08c
iter:  18 08:21:33  -138.131760c -7.04  -4.34c
iter:  19 08:22:47  -138.131726c -7.08  -4.38c
iter:  20 08:24:04  -138.131657c -7.11  -4.52c
iter:  21 08:25:19  -138.131686c -7.61c -4.64c

Converged after 21 iterations.

Dipole moment: (-154.502567, -0.120576, 0.045501) |e|*Ang

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

Kinetic:       -239.935430
Potential:      +35.189727
External:        +0.000000
XC:             +71.348050
Entropy (-ST):   -2.600602
Local:           -3.433731
--------------------------
Free energy:   -139.431987
Extrapolated:  -138.131686

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42339    1.46180
  0   358     -0.41691    1.43594
  0   359     -0.38780    1.31104
  0   360     -0.33831    1.07410

  1   357     -0.36986    1.22792
  1   358     -0.35236    1.14350
  1   359     -0.33640    1.06458
  1   360     -0.32908    1.02808


Fermi level: -0.32347

No gap

Forces in eV/Ang:
  0 Au   -0.00237   -0.00234    0.00993
  1 Pd   -0.02890   -0.00938    0.02309
  2 Au   -0.01404   -0.04106    0.00272
  3 Pd    0.03190   -0.00327    0.05246
  4 Pd   -0.00107   -0.03612    0.01330
  5 Pd   -0.01009   -0.02789   -0.02584
  6 Pd   -0.00407   -0.02608    0.10225
  7 Au   -0.00778   -0.02774    0.05704
  8 Pd   -0.02500    0.01696   -0.02021
  9 Pd   -0.00692    0.01423   -0.02450
 10 Pd   -0.00361   -0.01713   -0.03816
 11 Au   -0.03333    0.00608   -0.08778
 12 Pd    0.02746   -0.04693    0.07388
 13 Pd   -0.01925   -0.02558    0.02911
 14 Au    0.03987    0.00358   -0.03267
 15 Pd    0.00981   -0.04628   -0.01156
 16 Pd   -0.01824   -0.02958   -0.04721
 17 Au    0.01364   -0.03268   -0.04748
 18 Pd   -0.01259    0.03125    0.02043
 19 Pd   -0.01701   -0.01558    0.04183
 20 Pd    0.04573   -0.00813    0.02963
 21 Pd    0.01052   -0.04897    0.02927
 22 Au   -0.04069    0.02331   -0.01166
 23 Pd   -0.01739    0.03361    0.03273
 24 Pd    0.01824    0.01496    0.00379
 25 Au    0.03587   -0.01609   -0.03345
 26 Pd   -0.00876    0.04098    0.03141
 27 Pd   -0.03258    0.01316   -0.02282
 28 Au    0.01992   -0.00932   -0.04520
 29 Pd    0.02619    0.03831    0.02814
 30 Pd   -0.00679    0.03190   -0.01389
 31 Pd    0.01955    0.00358    0.02888
 32 Pd   -0.04626    0.04403    0.00937
 33 Pd   -0.03695    0.01109   -0.03179
 34 Au    0.04556    0.02563   -0.10038
 35 Pd   -0.03432    0.02945   -0.05079
 36 Pd    0.01545    0.00989    0.02251
 37 Pd    0.06346   -0.00674    0.06139
 38 Pd   -0.01143   -0.01961   -0.03381
 39 Pd    0.05688   -0.01173   -0.00347
 40 Pd    0.02110    0.01216   -0.07789
 41 Pd    0.02549    0.01640   -0.06568
 42 Pd   -0.01918    0.02176    0.01466
 43 Pd   -0.03471    0.03828    0.02653
 44 Pd    0.01896   -0.02073    0.00162
 45 Pd    0.00842    0.01275   -0.00255
 46 Pd   -0.04049    0.01253    0.02281
 47 Pd   -0.01724    0.01918    0.01775

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.304430   -0.017079    9.955852    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.112887    2.212995   10.095509    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631871    3.994146   10.722415    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.757498    1.864037   10.843609    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284631    3.695967   11.574445    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467222    1.484063   11.540401    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958203    3.333654   12.517127    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149227    1.117803   12.486383    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696863    2.956195   13.271509    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895169    0.737225   13.274319    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370924    2.586577   14.089893    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.620536    0.370485   14.079267    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075887    2.201171   14.949148    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302827   -0.008269   14.958951    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.781087    1.840629   15.766434    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575056    4.048992   15.733481    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.527096    1.438416   16.567857    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305078    3.652610   16.539388    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201011    1.076447   17.474732    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994187    3.303446   17.512387    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868815    0.722500   18.195093    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693293    2.961850   18.199772    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.566451    0.386168   19.024051    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.360499    2.596416   18.941893    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854639    4.379822   10.110643    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710110    6.551372    9.956795    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155693    8.415566   10.827639    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411355    6.220213   10.842670    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.839114    8.078897   11.423487    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038092    5.854475   11.551440    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549136    7.685329   12.462603    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755280    5.505306   12.471586    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.269957    7.306472   13.292465    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495298    5.123570   13.291434    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962202    6.953145   14.082843    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169414    4.757323   14.082440    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.692081    6.573743   14.941612    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.864087    4.394772   14.945843    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378530    6.242676   15.730329    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156900    8.425518   15.747362    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102371    5.847977   16.547673    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910703    8.018826   16.571747    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784098    5.478532   17.452092    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592977    7.669921   17.458955    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474055    5.140734   18.177274    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280524    7.323584   18.167439    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.147738    4.809168   18.941618    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.930881    6.960591   18.920399    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:27:05  -138.255299  -2.53
iter:   2 08:28:20  -138.240684  -3.22  -2.73
iter:   3 08:29:34  -138.364474c -3.59  -2.77
iter:   4 08:30:48  -138.157918c -4.03  -2.59
iter:   5 08:32:02  -138.155488c -4.61  -3.22
iter:   6 08:33:13  -138.153364c -4.74  -3.30
iter:   7 08:34:18  -138.152164c -4.94  -3.42
iter:   8 08:35:23  -138.151270c -5.25  -3.55
iter:   9 08:36:29  -138.153854c -5.35  -3.70
iter:  10 08:37:33  -138.151388c -5.58  -3.62
iter:  11 08:38:54  -138.151222c -5.95  -3.67
iter:  12 08:40:17  -138.151282c -6.19  -3.95
iter:  13 08:41:41  -138.151268c -6.41  -4.05c
iter:  14 08:43:04  -138.151301c -6.39  -4.16c
iter:  15 08:44:26  -138.151405c -6.58  -4.35c
iter:  16 08:45:50  -138.151078c -6.92  -4.39c
iter:  17 08:47:13  -138.151231c -7.06  -4.21c
iter:  18 08:48:36  -138.151216c -7.40c -4.54c

Converged after 18 iterations.

Dipole moment: (-154.556630, 0.120601, 0.043713) |e|*Ang

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

Kinetic:       -240.690223
Potential:      +35.773715
External:        +0.000000
XC:             +71.487812
Entropy (-ST):   -2.593851
Local:           -3.425593
--------------------------
Free energy:   -139.448141
Extrapolated:  -138.151216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42737    1.45585
  0   358     -0.42201    1.43434
  0   359     -0.39270    1.30835
  0   360     -0.34411    1.07563

  1   357     -0.37505    1.22647
  1   358     -0.35777    1.14305
  1   359     -0.34138    1.06204
  1   360     -0.33537    1.03202


Fermi level: -0.32896

No gap

Forces in eV/Ang:
  0 Au   -0.01566    0.01689    0.00973
  1 Pd   -0.02328    0.00100    0.01465
  2 Au   -0.01300   -0.02190    0.02812
  3 Pd    0.01169   -0.00479    0.01973
  4 Pd    0.00061   -0.01658    0.03369
  5 Pd    0.01104   -0.01824   -0.00242
  6 Pd    0.00135   -0.01211    0.01671
  7 Au    0.01231   -0.00259    0.03521
  8 Pd   -0.00820    0.01136   -0.01262
  9 Pd   -0.02672    0.01470   -0.01315
 10 Pd   -0.00296   -0.01513   -0.02439
 11 Au    0.00359    0.02948   -0.05518
 12 Pd    0.02216   -0.03693    0.03710
 13 Pd   -0.02392   -0.02097    0.02562
 14 Au    0.01488   -0.00127   -0.00715
 15 Pd    0.03089   -0.01766    0.00476
 16 Pd   -0.00816    0.00404   -0.02742
 17 Au   -0.01032    0.00038    0.00819
 18 Pd   -0.01160    0.01258   -0.00338
 19 Pd   -0.01290   -0.00241    0.00209
 20 Pd    0.01730    0.00458    0.00306
 21 Pd   -0.01111   -0.01633    0.01053
 22 Au   -0.00752    0.00122   -0.00452
 23 Pd   -0.00241    0.00819    0.03092
 24 Pd    0.01137    0.00203   -0.00118
 25 Au    0.00054   -0.00104   -0.02436
 26 Pd    0.01375    0.03074    0.02739
 27 Pd    0.00115   -0.01037   -0.00686
 28 Au    0.02786   -0.02142   -0.01643
 29 Pd    0.00212    0.00663    0.04650
 30 Pd    0.00076    0.00074   -0.01154
 31 Pd    0.02795   -0.02525   -0.00039
 32 Pd   -0.02189    0.01991    0.00578
 33 Pd   -0.02714    0.01527   -0.02843
 34 Au   -0.00342   -0.02496   -0.03851
 35 Pd   -0.00436    0.02560   -0.02705
 36 Pd    0.02184    0.00366    0.00552
 37 Pd    0.02636    0.02351    0.02713
 38 Pd   -0.01248   -0.01409    0.00115
 39 Pd    0.03674   -0.02080    0.00374
 40 Pd   -0.00025    0.02093   -0.02520
 41 Pd   -0.01457    0.00559   -0.03812
 42 Pd   -0.00946    0.00920    0.00110
 43 Pd   -0.01666    0.02129    0.00833
 44 Pd    0.00104   -0.00686   -0.01923
 45 Pd   -0.00034    0.02040   -0.01784
 46 Pd   -0.00951   -0.00664    0.00578
 47 Pd    0.00137    0.00610    0.01565

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.303830   -0.016036    9.956418    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110638    2.213287   10.102776    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631666    3.990098   10.721431    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.758165    1.865131   10.848834    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.284590    3.693871   11.576056    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468126    1.480563   11.534975    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957056    3.332959   12.526244    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.147873    1.116864   12.493434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695844    2.958811   13.268882    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893020    0.738519   13.272466    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369754    2.584810   14.085034    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.619640    0.373426   14.067613    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079432    2.195439   14.958508    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299954   -0.011272   14.965221    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.784612    1.839456   15.766088    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579299    4.045351   15.734358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526736    1.436621   16.563305    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305403    3.651502   16.537442    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200203    1.078311   17.480059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992923    3.302817   17.520801    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871656    0.722687   18.196410    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692362    2.959401   18.202200    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.562862    0.388181   19.023439    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.358455    2.600144   18.943548    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.856298    4.379985   10.115916    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.714183    6.547652    9.951682    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154843    8.420168   10.832612    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410680    6.219183   10.842075    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.842845    8.075773   11.411670    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.037943    5.856852   11.554452    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547219    7.686242   12.459351    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.759447    5.504297   12.472034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265939    7.309946   13.293791    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490593    5.124989   13.285980    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963768    6.952385   14.072394    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167733    4.761112   14.077328    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.695134    6.574378   14.944180    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868222    4.397590   14.953487    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377329    6.239816   15.730116    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163555    8.422608   15.747753    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103807    5.849504   16.540406    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911903    8.019173   16.564313    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783277    5.479260   17.456580    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590940    7.672674   17.465402    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474282    5.139833   18.173759    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280184    7.326147   18.163998    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143500    4.810951   18.940000    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928519    6.962050   18.919198    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:50:38  -138.201966  -3.10
iter:   2 08:52:02  -138.925065  -3.32  -2.89
iter:   3 08:53:25  -138.159078  -3.69  -2.32
iter:   4 08:54:48  -138.157840  -4.63  -3.39
iter:   5 08:56:12  -138.157034c -5.20  -3.51
iter:   6 08:57:35  -138.156592c -5.38  -3.57
iter:   7 08:58:59  -138.156233c -5.43  -3.68
iter:   8 09:00:06  -138.156325c -5.80  -3.86
iter:   9 09:01:09  -138.156279c -5.89  -3.96
iter:  10 09:02:11  -138.156251c -6.10  -3.68
iter:  11 09:03:13  -138.156189c -6.44  -4.16c
iter:  12 09:04:15  -138.156164c -6.74  -4.24c
iter:  13 09:05:13  -138.156111c -6.78  -4.33c
iter:  14 09:06:15  -138.156092c -7.07  -4.50c
iter:  15 09:07:17  -138.155934c -7.18  -4.63c
iter:  16 09:08:20  -138.156101c -7.60c -4.52c

Converged after 16 iterations.

Dipole moment: (-154.607896, 0.199530, 0.043074) |e|*Ang

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

Kinetic:       -240.867424
Potential:      +35.920470
External:        +0.000000
XC:             +71.511862
Entropy (-ST):   -2.592209
Local:           -3.424904
--------------------------
Free energy:   -139.452205
Extrapolated:  -138.156101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42855    1.45470
  0   358     -0.42326    1.43347
  0   359     -0.39437    1.30926
  0   360     -0.34608    1.07811

  1   357     -0.37633    1.22558
  1   358     -0.35896    1.14172
  1   359     -0.34258    1.06069
  1   360     -0.33776    1.03665


Fermi level: -0.33043

No gap

Forces in eV/Ang:
  0 Au   -0.00487    0.01403    0.00826
  1 Pd   -0.01202    0.00621    0.00985
  2 Au    0.00141   -0.00566    0.01597
  3 Pd    0.00095   -0.01444   -0.00275
  4 Pd   -0.00129   -0.00303    0.02874
  5 Pd    0.01350    0.00260   -0.00137
  6 Pd    0.00396    0.00241   -0.00553
  7 Au    0.00794    0.00186    0.02186
  8 Pd   -0.00498    0.00345    0.01635
  9 Pd   -0.00895    0.00330    0.01194
 10 Pd    0.01316    0.01185    0.00608
 11 Au   -0.00129    0.00286   -0.01353
 12 Pd   -0.00026    0.00183    0.01098
 13 Pd   -0.00546   -0.01178    0.01028
 14 Au    0.00449    0.01274   -0.00901
 15 Pd    0.00761   -0.00172   -0.01056
 16 Pd   -0.00309    0.01342   -0.00079
 17 Au    0.00376    0.00001    0.00079
 18 Pd   -0.00578    0.00397   -0.01388
 19 Pd   -0.00685    0.00687   -0.02449
 20 Pd   -0.00503    0.00428   -0.00828
 21 Pd   -0.01030    0.00478   -0.00329
 22 Au    0.00833   -0.00868   -0.01209
 23 Pd   -0.00128   -0.00484    0.01315
 24 Pd   -0.00295   -0.00071    0.00042
 25 Au   -0.00452   -0.00420   -0.02170
 26 Pd    0.01359    0.00611    0.01224
 27 Pd    0.01131   -0.00455   -0.00636
 28 Au    0.00472   -0.01621   -0.00520
 29 Pd   -0.00085   -0.00885    0.02507
 30 Pd    0.01234   -0.01032   -0.00178
 31 Pd    0.00836   -0.01913   -0.00434
 32 Pd   -0.01558    0.00155    0.01513
 33 Pd    0.00216    0.00828    0.00763
 34 Au    0.00447   -0.01014   -0.00431
 35 Pd   -0.00743   -0.00989    0.01713
 36 Pd    0.00108    0.00486   -0.00605
 37 Pd    0.00895    0.00475    0.00201
 38 Pd    0.00000    0.00107   -0.00354
 39 Pd    0.00036   -0.01510   -0.00675
 40 Pd   -0.01018    0.00845    0.01452
 41 Pd   -0.00947   -0.00479   -0.01638
 42 Pd   -0.00430    0.00383   -0.01084
 43 Pd   -0.01031    0.00578   -0.00360
 44 Pd   -0.00664    0.00384   -0.00609
 45 Pd    0.00173    0.00692   -0.01133
 46 Pd    0.00273    0.00186   -0.00494
 47 Pd    0.00358   -0.00004   -0.00500

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    33.749    33.749   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.687   138.687   1.2% |
Hamiltonian:                                19.856     0.124   0.0% |
 Atomic:                                     2.468     1.136   0.0% |
  XC Correction:                             1.333     1.333   0.0% |
 Calculate atomic Hamiltonians:             11.767    11.767   0.1% |
 Communicate:                                0.073     0.073   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 5.367     5.367   0.0% |
LCAO initialization:                       149.209     0.575   0.0% |
 LCAO eigensolver:                          14.015     0.003   0.0% |
  Calculate projections:                     0.076     0.076   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.688     0.688   0.0% |
  Potential matrix:                         13.101    13.101   0.1% |
  Sum over cells:                            0.097     0.097   0.0% |
 LCAO to grid:                             128.978   128.978   1.1% |
 Set positions (LCAO WFS):                   5.641     2.623   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     2.494     2.494   0.0% |
  ST tci:                                    0.394     0.394   0.0% |
  mktci:                                     0.128     0.128   0.0% |
PWDescriptor:                                0.871     0.871   0.0% |
Redistribute:                                0.040     0.040   0.0% |
SCF-cycle:                               10967.885   352.943   3.1% ||
 Davidson:                                9267.646  1669.485  14.7% |-----|
  Apply H:                                1047.303  1030.090   9.1% |---|
   HMM T:                                   17.213    17.213   0.2% |
  Subspace diag:                          1585.727     0.046   0.0% |
   calc_h_matrix:                         1189.419   252.183   2.2% ||
    Apply H:                               937.236   919.533   8.1% |--|
     HMM T:                                 17.703    17.703   0.2% |
   diagonalize:                             36.431    36.431   0.3% |
   rotate_psi:                             359.831   359.831   3.2% ||
  calc. matrices:                         3447.128  1602.079  14.1% |-----|
   Apply H:                               1845.049  1812.340  16.0% |-----|
    HMM T:                                  32.709    32.709   0.3% |
  diagonalize:                             826.780   826.780   7.3% |--|
  rotate_psi:                              691.224   691.224   6.1% |-|
 Density:                                  843.609     0.008   0.0% |
  Atomic density matrices:                   1.829     1.829   0.0% |
  Mix:                                     323.209   323.209   2.8% ||
  Multipole moments:                         0.123     0.123   0.0% |
  Pseudo density:                          518.440   518.433   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              473.769     2.435   0.0% |
  Atomic:                                   74.491    36.376   0.3% |
   XC Correction:                           38.115    38.115   0.3% |
  Calculate atomic Hamiltonians:           268.342   268.342   2.4% ||
  Communicate:                               1.016     1.016   0.0% |
  Poisson:                                   1.308     1.308   0.0% |
  XC 3D grid:                              126.177   126.177   1.1% |
 Orthonormalize:                            29.918     0.003   0.0% |
  calc_s_matrix:                             5.023     5.023   0.0% |
  inverse-cholesky:                          0.514     0.514   0.0% |
  projections:                              14.864    14.864   0.1% |
  rotate_psi_s:                              9.513     9.513   0.1% |
Set symmetry:                                0.015     0.015   0.0% |
Other:                                      50.696    50.696   0.4% |
-------------------------------------------------------------------
Total:                                             11361.009 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 09:08:36 2023
