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

User:   lacmarco@node245.cluster
Date:   Thu Mar 23 09:25:18 2023
Arch:   x86_64
Pid:    60983
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.63 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Au             Au        
                   Pd             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 Au     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 Au     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     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 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au    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 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:29:03  -178.023195
iter:   2 09:30:21  -165.632778  -1.30  -1.20
iter:   3 09:31:39  -159.772937  -1.53  -1.27
iter:   4 09:32:56  -195.397026  -0.70  -1.31
iter:   5 09:34:14  -149.686187  -0.95  -1.30
iter:   6 09:35:33  -142.700861  -1.77  -1.76
iter:   7 09:36:52  -141.607362  -2.31  -1.78
iter:   8 09:38:10  -138.528163  -1.89  -1.85
iter:   9 09:39:28  -137.864625  -2.60  -1.95
iter:  10 09:40:47  -137.979359  -2.63  -2.05
iter:  11 09:42:08  -137.724012c -3.10  -2.16
iter:  12 09:43:28  -137.694846c -3.25  -2.25
iter:  13 09:44:48  -137.479524c -3.10  -2.28
iter:  14 09:46:08  -137.371892c -3.42  -2.43
iter:  15 09:47:30  -137.349361c -3.32  -2.56
iter:  16 09:48:53  -137.380178c -3.73  -2.71
iter:  17 09:50:15  -137.274183c -3.78  -2.63
iter:  18 09:51:37  -137.275367c -4.13  -2.99
iter:  19 09:52:59  -137.270247c -4.68  -3.00
iter:  20 09:54:20  -137.265489c -4.92  -3.08
iter:  21 09:55:42  -137.266593c -4.82  -3.19
iter:  22 09:57:05  -137.265916c -5.15  -3.25
iter:  23 09:58:26  -137.267464c -5.48  -3.36
iter:  24 09:59:46  -137.267826c -5.43  -3.43
iter:  25 10:01:06  -137.266431c -5.55  -3.38
iter:  26 10:02:28  -137.266039c -5.70  -3.63
iter:  27 10:03:48  -137.266038c -6.07  -3.80
iter:  28 10:05:09  -137.265879c -6.51  -4.01c
iter:  29 10:06:29  -137.265889c -6.11  -4.09c
iter:  30 10:07:49  -137.265710c -6.77  -4.24c
iter:  31 10:09:08  -137.265843c -7.08  -4.20c
iter:  32 10:10:28  -137.265720c -7.17  -4.39c
iter:  33 10:11:48  -137.265741c -7.17  -4.52c
iter:  34 10:13:10  -137.265725c -7.60c -4.64c

Converged after 34 iterations.

Dipole moment: (-157.006060, 0.099457, -0.041587) |e|*Ang

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

Kinetic:       -225.993732
Potential:      +27.829649
External:        +0.000000
XC:             +65.397223
Entropy (-ST):   -2.543430
Local:           -3.227150
--------------------------
Free energy:   -138.537440
Extrapolated:  -137.265725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42539    1.55168
  0   355     -0.41022    1.49671
  0   356     -0.38069    1.37761
  0   357     -0.34922    1.23543

  1   354     -0.34572    1.21883
  1   355     -0.33569    1.17058
  1   356     -0.31875    1.08736
  1   357     -0.30196    1.00361


Fermi level: -0.30123

No gap

Forces in eV/Ang:
  0 Pd    0.06802   -0.04572    0.28115
  1 Au   -0.10353   -0.12911   -0.26998
  2 Pd    0.01296    0.07826   -0.05584
  3 Pd    0.25328   -0.09795   -0.22728
  4 Pd   -0.24559    0.19454   -0.37783
  5 Pd   -0.04481    0.01640   -0.49831
  6 Au   -0.30040    0.33040   -0.25659
  7 Pd   -0.22057   -0.12591   -0.08827
  8 Au    0.35062    0.03540   -0.15813
  9 Au   -0.02280   -0.47330    0.07323
 10 Au    0.21009   -0.01518    0.13605
 11 Pd   -0.00451   -0.23292    0.22582
 12 Pd   -0.14645   -0.14439    0.25980
 13 Pd    0.16215   -0.02150   -0.01339
 14 Pd   -0.07062   -0.21101    0.19871
 15 Pd    0.13721    0.23934    0.11264
 16 Pd    0.09520   -0.05598    0.08096
 17 Pd    0.03478   -0.07793    0.04774
 18 Pd    0.17535    0.05218    0.22859
 19 Pd   -0.04156   -0.19294    0.24616
 20 Pd   -0.13526    0.01995   -0.15682
 21 Au   -0.05497    0.05740    0.36363
 22 Pd   -0.07173    0.04523   -0.28841
 23 Pd    0.02078    0.01992   -0.38830
 24 Pd    0.16825    0.11708    0.25313
 25 Pd    0.01721   -0.13672    0.34278
 26 Pd    0.02086   -0.22247   -0.00429
 27 Pd    0.08253   -0.04920    0.06004
 28 Pd   -0.09680   -0.06395   -0.40166
 29 Pd   -0.11051    0.22345   -0.29901
 30 Au   -0.05267    0.01255   -0.12122
 31 Pd   -0.03144    0.28566   -0.28730
 32 Pd    0.11226   -0.19426    0.09931
 33 Pd    0.16877    0.11554    0.00020
 34 Pd   -0.01675    0.03025    0.08704
 35 Pd   -0.17585    0.24481    0.12200
 36 Pd   -0.01417    0.00919   -0.07874
 37 Au   -0.08981    0.26656    0.30154
 38 Pd    0.05891   -0.04060   -0.14762
 39 Pd   -0.10298    0.00835    0.08641
 40 Pd   -0.03118    0.03361   -0.16366
 41 Pd   -0.01004    0.04488   -0.13452
 42 Pd    0.07171   -0.03518    0.24062
 43 Au    0.07456   -0.02643    0.58349
 44 Pd    0.00931   -0.02046   -0.07166
 45 Pd   -0.07733    0.13643   -0.13083
 46 Au   -0.09980   -0.11272    0.06408
 47 Au    0.07011    0.10660    0.09820

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287688   -0.004572   10.028115    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065719    2.185734    9.973002    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589402    4.038675   10.813802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818249    1.822409   10.796659    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256327    3.683862   11.600990    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481219    1.467404   11.588943    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943625    3.331007   12.432501    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156422    1.086731   12.449333    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.725575    2.935067   13.261734    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893047    0.685552   13.284870    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.404302    2.563568   14.110538    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587656    0.343149   14.119515    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061427    2.184206   14.942299    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.297101   -0.002150   14.914981    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785859    1.811103   15.755577    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.601828    4.054783   15.746970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495219    1.460165   16.563189    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284364    3.656615   16.559866    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.196014    1.104541   17.397339    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969509    3.278674   17.399096    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881801    0.734877   18.178184    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.685017    2.937267   18.230229    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580934    0.370964   18.984412    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385371    2.567078   18.974423    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888083    4.408998   10.025313    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.668166    6.582263   10.034278    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180565    8.405893   10.818958    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391545    6.224575   10.825390    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861579    8.055303   11.598608    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065021    5.885398   11.608872    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558770    7.696513   12.446038    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765708    5.525178   12.429430    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292112    7.309391   13.287477    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502577    5.141726   13.277566    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971991    6.965401   14.105637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160894    4.788212   14.109134    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665027    6.596854   14.908445    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.862277    4.423946   14.946473    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389183    6.225434   15.720945    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168181    8.428974   15.744347    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072954    5.866414   16.538727    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.870254    8.066187   16.541641    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776022    5.493095   17.398542    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.571493    7.692614   17.432829    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486631    5.128126   18.186701    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273153    7.342460   18.180783    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.168498    4.752459   19.019661    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.980676    6.973036   19.023073    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:15:07  -141.580020  -1.49
iter:   2 10:16:33  -139.780418  -1.94  -1.98
iter:   3 10:17:58  -141.734569  -2.29  -2.10
iter:   4 10:19:20  -137.986342  -2.66  -1.96
iter:   5 10:20:38  -137.658905  -3.24  -2.39
iter:   6 10:21:52  -137.609133  -3.21  -2.63
iter:   7 10:23:01  -137.554813c -3.96  -2.67
iter:   8 10:24:20  -137.537688c -3.78  -2.84
iter:   9 10:25:42  -137.536766c -4.40  -3.00
iter:  10 10:27:04  -137.531967c -4.53  -3.08
iter:  11 10:28:24  -137.532891c -4.67  -3.22
iter:  12 10:29:47  -137.531891c -5.02  -3.34
iter:  13 10:31:09  -137.531342c -5.36  -3.45
iter:  14 10:32:32  -137.531318c -5.33  -3.52
iter:  15 10:33:56  -137.530231c -5.33  -3.63
iter:  16 10:35:18  -137.530492c -5.70  -3.79
iter:  17 10:36:40  -137.530065c -6.10  -3.79
iter:  18 10:38:02  -137.530096c -6.46  -3.87
iter:  19 10:39:23  -137.529951c -6.41  -3.93
iter:  20 10:40:47  -137.529801c -6.25  -4.02c
iter:  21 10:42:08  -137.529891c -6.77  -4.06c
iter:  22 10:43:29  -137.529880c -6.86  -4.17c
iter:  23 10:44:50  -137.529996c -6.74  -4.23c
iter:  24 10:46:12  -137.530019c -6.84  -4.41c
iter:  25 10:47:34  -137.530020c -7.36  -4.55c
iter:  26 10:48:54  -137.529942c -7.41c -4.60c

Converged after 26 iterations.

Dipole moment: (-159.833051, -0.370967, -0.039295) |e|*Ang

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

Kinetic:       -234.767254
Potential:      +35.330920
External:        +0.000000
XC:             +66.430298
Entropy (-ST):   -2.537474
Local:           -3.255170
--------------------------
Free energy:   -138.798678
Extrapolated:  -137.529942

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43614    1.55789
  0   355     -0.41557    1.48302
  0   356     -0.39019    1.37993
  0   357     -0.35437    1.21738

  1   354     -0.35656    1.22780
  1   355     -0.34264    1.16085
  1   356     -0.33053    1.10136
  1   357     -0.30615    0.97978


Fermi level: -0.31019

No gap

Forces in eV/Ang:
  0 Pd    0.05909   -0.07216    0.07731
  1 Au    0.01668   -0.10063   -0.10991
  2 Pd    0.02543    0.03348   -0.07945
  3 Pd   -0.00886   -0.04904   -0.03273
  4 Pd   -0.12011    0.03733   -0.21919
  5 Pd   -0.02762    0.00928   -0.24543
  6 Au   -0.05037   -0.04527    0.11645
  7 Pd    0.00950    0.06056   -0.03007
  8 Au   -0.11947   -0.02850    0.04776
  9 Au   -0.00645    0.17764   -0.08038
 10 Au    0.03341   -0.03535   -0.07474
 11 Pd    0.06067   -0.00234   -0.02580
 12 Pd    0.10986    0.02441   -0.03488
 13 Pd    0.01466   -0.10969    0.08705
 14 Pd    0.02222    0.09712   -0.02859
 15 Pd   -0.02390    0.00940    0.03044
 16 Pd    0.04095   -0.03244   -0.02443
 17 Pd    0.07168    0.00565    0.02084
 18 Pd    0.03415   -0.01669    0.19152
 19 Pd    0.00140   -0.02756    0.19399
 20 Pd   -0.04555   -0.02438   -0.00389
 21 Au   -0.06365    0.05217    0.19143
 22 Pd   -0.09985    0.05616   -0.15569
 23 Pd    0.00212   -0.01033   -0.19998
 24 Pd    0.09372    0.01212    0.07383
 25 Pd    0.05916   -0.06127    0.06310
 26 Pd   -0.00138   -0.02988   -0.04050
 27 Pd    0.03897   -0.00625   -0.01331
 28 Pd   -0.05716    0.04901   -0.25894
 29 Pd   -0.07084    0.12404   -0.19186
 30 Au   -0.04382    0.07538    0.09333
 31 Pd   -0.07786    0.02848    0.09796
 32 Pd   -0.02225   -0.04917    0.01385
 33 Pd    0.00932    0.02959   -0.01058
 34 Pd    0.03789   -0.06315   -0.03332
 35 Pd    0.01673   -0.01096   -0.03162
 36 Pd    0.07274    0.02922    0.05166
 37 Au    0.05299   -0.14925   -0.05436
 38 Pd   -0.05726    0.05752    0.04234
 39 Pd   -0.07165   -0.04322    0.05770
 40 Pd   -0.03515    0.03090    0.13938
 41 Pd    0.04725   -0.09240    0.00007
 42 Pd    0.01222    0.02038    0.20233
 43 Au    0.03674   -0.03051    0.24958
 44 Pd    0.03833    0.00685   -0.01150
 45 Pd    0.04044   -0.01643   -0.03514
 46 Au   -0.01361    0.04684   -0.00016
 47 Au   -0.03777    0.03209   -0.01478

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.296599   -0.014481   10.044774    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.065040    2.170214    9.952695    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592812    4.044758   10.802749    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.823770    1.813934   10.786789    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.235421    3.693436   11.564670    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476715    1.468952   11.546317    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.929720    3.334136   12.439895    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151829    1.090772   12.443402    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.720264    2.932544   13.263389    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891675    0.694700   13.277063    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.413806    2.558902   14.105047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594870    0.336805   14.122274    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070890    2.183398   14.944846    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303092   -0.015965   14.925152    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786706    1.817347   15.757295    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602510    4.062149   15.753580    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502645    1.454788   16.562343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293931    3.655270   16.563626    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204705    1.103882   17.426430    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968597    3.270322   17.428944    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.872776    0.732450   18.173633    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675895    2.945066   18.262825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567001    0.378927   18.958092    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386168    2.566348   18.940152    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903787    4.413510   10.040822    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675763    6.571302   10.050824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180942    8.396492   10.813953    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398403    6.222539   10.825345    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852153    8.059561   11.556864    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053585    5.906202   11.577907    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.552103    7.705948   12.454161    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755481    5.536054   12.433791    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292344    7.298393   13.291736    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508095    5.148309   13.276293    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976134    6.958558   14.103876    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.158339    4.793258   14.108488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673448    6.600624   14.912639    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866342    4.412848   14.947753    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383797    6.231328   15.722219    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156843    8.423969   15.753569    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067896    5.871023   16.551309    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875703    8.056190   16.538149    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779365    5.494641   17.429253    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577873    7.688240   17.478174    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491505    5.128421   18.183446    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276027    7.344026   18.173132    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.164256    4.755185   19.021309    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.977937    6.979689   19.023843    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:50:53  -139.861779  -1.91
iter:   2 10:52:14  -144.427686  -1.91  -2.07
iter:   3 10:53:35  -139.785474  -2.24  -1.89
iter:   4 10:54:56  -137.787039  -2.98  -2.14
iter:   5 10:56:17  -137.659889  -3.42  -2.69
iter:   6 10:57:37  -137.637795c -3.97  -2.84
iter:   7 10:58:56  -137.627856c -4.17  -2.99
iter:   8 11:00:15  -137.622238c -4.33  -3.11
iter:   9 11:01:40  -137.623036c -4.89  -3.23
iter:  10 11:03:01  -137.621216c -5.09  -3.29
iter:  11 11:04:25  -137.621480c -5.16  -3.39
iter:  12 11:05:48  -137.620150c -5.29  -3.54
iter:  13 11:07:11  -137.619941c -5.72  -3.71
iter:  14 11:08:34  -137.619985c -5.86  -3.81
iter:  15 11:09:58  -137.619699c -5.88  -3.92
iter:  16 11:11:22  -137.619954c -6.27  -4.04c
iter:  17 11:12:46  -137.619593c -6.46  -4.05c
iter:  18 11:14:10  -137.619616c -6.83  -4.17c
iter:  19 11:15:35  -137.619530c -6.86  -4.26c
iter:  20 11:16:57  -137.619547c -6.94  -4.30c
iter:  21 11:18:20  -137.619530c -7.16  -4.52c
iter:  22 11:19:46  -137.619680c -7.29  -4.54c
iter:  23 11:21:09  -137.619580c -7.48c -4.52c

Converged after 23 iterations.

Dipole moment: (-158.155459, 0.933956, -0.038060) |e|*Ang

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

Kinetic:       -238.656432
Potential:      +38.447831
External:        +0.000000
XC:             +67.090023
Entropy (-ST):   -2.525832
Local:           -3.238086
--------------------------
Free energy:   -138.882496
Extrapolated:  -137.619580

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.44438    1.56137
  0   355     -0.41824    1.46536
  0   356     -0.39590    1.37346
  0   357     -0.36098    1.21444

  1   354     -0.36423    1.22987
  1   355     -0.34705    1.14708
  1   356     -0.33780    1.10158
  1   357     -0.31074    0.96665


Fermi level: -0.31742

No gap

Forces in eV/Ang:
  0 Pd    0.03514   -0.08604   -0.00253
  1 Au    0.06807   -0.02645    0.01281
  2 Pd   -0.02852   -0.01600    0.01004
  3 Pd   -0.08069    0.03243   -0.01480
  4 Pd    0.02923   -0.04137   -0.10146
  5 Pd   -0.02958    0.02971   -0.08830
  6 Au   -0.08659   -0.00156   -0.04905
  7 Pd    0.02824    0.05755   -0.00066
  8 Au    0.01204   -0.00237   -0.03495
  9 Au    0.01618    0.02325   -0.02791
 10 Au   -0.03572   -0.00752   -0.10145
 11 Pd   -0.01240    0.05595   -0.08953
 12 Pd    0.02817   -0.00759    0.02740
 13 Pd    0.00100    0.00945    0.09459
 14 Pd    0.06086    0.02149    0.03651
 15 Pd   -0.00133   -0.06141    0.02638
 16 Pd    0.00585   -0.00923   -0.09574
 17 Pd    0.06217    0.01439   -0.09265
 18 Pd   -0.01409   -0.02239    0.06426
 19 Pd    0.01888    0.04510    0.08913
 20 Pd    0.02567   -0.01463    0.00931
 21 Au   -0.04454    0.04068    0.05836
 22 Pd   -0.10286    0.04727   -0.05828
 23 Pd   -0.01608    0.00172   -0.05675
 24 Pd    0.01848   -0.05480    0.06568
 25 Pd    0.07297   -0.00323    0.01354
 26 Pd   -0.02606    0.06693   -0.03058
 27 Pd   -0.03340    0.04018   -0.01169
 28 Pd   -0.00421    0.04210   -0.11212
 29 Pd    0.01370   -0.04397   -0.07258
 30 Au   -0.03466    0.04410    0.06582
 31 Pd   -0.04546   -0.01629    0.12907
 32 Pd    0.00486    0.07839   -0.01329
 33 Pd   -0.06745   -0.05485   -0.01386
 34 Pd    0.00076    0.01107   -0.05047
 35 Pd    0.04118   -0.04591   -0.03989
 36 Pd    0.01180   -0.03352    0.11291
 37 Au    0.01151   -0.00889    0.09190
 38 Pd   -0.03317   -0.01553    0.06520
 39 Pd    0.05109    0.00908   -0.05811
 40 Pd    0.05148   -0.04889    0.03608
 41 Pd    0.01907   -0.05970   -0.02586
 42 Pd   -0.02330   -0.00759    0.07206
 43 Au   -0.00202    0.00478    0.10412
 44 Pd    0.03007   -0.01547    0.01598
 45 Pd    0.04208   -0.04642    0.05320
 46 Au    0.00446    0.05598    0.03016
 47 Au   -0.04217    0.02042    0.00931

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305493   -0.030508   10.053590    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.073074    2.159380    9.944010    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590333    4.045666   10.799352    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817348    1.814168   10.778725    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.229001    3.693361   11.533139    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470496    1.473778   11.512981    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.909548    3.338418   12.433427    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151744    1.098941   12.440167    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.723394    2.931612   13.257650    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893141    0.696643   13.270993    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.414635    2.555941   14.090409    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595875    0.339726   14.113313    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076896    2.180606   14.952169    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307136   -0.020152   14.941860    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794664    1.820564   15.764939    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603960    4.058934   15.760842    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507230    1.450914   16.549710    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306448    3.655951   16.552840    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207840    1.101084   17.448615    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970421    3.271390   17.455002    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871501    0.729719   18.171607    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665763    2.954188   18.286887    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546874    0.388894   18.937186    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384476    2.566504   18.915425    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913989    4.408891   10.058269    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688832    6.565314   10.062415    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177722    8.399858   10.807811    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397265    6.226778   10.824326    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847014    8.066316   11.521565    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049998    5.910342   11.553163    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.544285    7.715715   12.465068    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745037    5.540824   12.450271    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294221    7.303002   13.292531    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.502641    5.144457   13.273909    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977651    6.957768   14.097157    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161250    4.791338   14.103994    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678134    6.597560   14.928926    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868573    4.410063   14.963849    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377786    6.231041   15.730165    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158492    8.423389   15.749984    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072711    5.866415   16.559416    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880294    8.044645   16.531928    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778164    5.493840   17.453243    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.580775    7.686964   17.515566    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497577    5.126209   18.183679    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282117    7.339625   18.176199    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162252    4.762771   19.026711    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.971815    6.986090   19.026394    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:23:10  -138.987858  -2.10
iter:   2 11:24:33  -138.358596  -2.28  -2.17
iter:   3 11:25:56  -137.887364  -3.11  -2.40
iter:   4 11:27:19  -137.718894  -3.69  -2.55
iter:   5 11:28:44  -137.682654c -4.11  -2.81
iter:   6 11:30:09  -137.669740c -4.12  -3.02
iter:   7 11:31:35  -137.667006c -4.57  -3.19
iter:   8 11:32:59  -137.666114c -4.86  -3.30
iter:   9 11:34:22  -137.665486c -5.03  -3.39
iter:  10 11:35:46  -137.668648c -5.02  -3.51
iter:  11 11:37:09  -137.665247c -5.47  -3.50
iter:  12 11:38:32  -137.665168c -5.77  -3.65
iter:  13 11:39:54  -137.665121c -5.92  -3.83
iter:  14 11:41:18  -137.665003c -5.95  -3.98
iter:  15 11:42:42  -137.664933c -6.24  -4.12c
iter:  16 11:44:04  -137.664716c -6.47  -4.23c
iter:  17 11:45:27  -137.664871c -6.92  -4.35c
iter:  18 11:46:50  -137.664706c -7.04  -4.33c
iter:  19 11:48:13  -137.664699c -7.11  -4.49c
iter:  20 11:49:34  -137.664748c -7.35  -4.64c
iter:  21 11:50:57  -137.664781c -7.53c -4.77c

Converged after 21 iterations.

Dipole moment: (-156.994728, 1.939005, -0.036899) |e|*Ang

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

Kinetic:       -241.507273
Potential:      +40.747908
External:        +0.000000
XC:             +67.587201
Entropy (-ST):   -2.515549
Local:           -3.234842
--------------------------
Free energy:   -138.922556
Extrapolated:  -137.664781

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45248    1.55607
  0   355     -0.42576    1.45701
  0   356     -0.40362    1.36519
  0   357     -0.37150    1.21868

  1   354     -0.37377    1.22946
  1   355     -0.35402    1.13404
  1   356     -0.34850    1.10686
  1   357     -0.32011    0.96529


Fermi level: -0.32705

No gap

Forces in eV/Ang:
  0 Pd   -0.00007   -0.03955   -0.04579
  1 Au    0.03589    0.00098   -0.00478
  2 Pd   -0.02573   -0.01833    0.01498
  3 Pd   -0.06636    0.04714   -0.00130
  4 Pd    0.03798   -0.03437   -0.04260
  5 Pd    0.00128   -0.00145   -0.03102
  6 Au    0.01384   -0.00537    0.03636
  7 Pd    0.00382    0.00765    0.02583
  8 Au   -0.06830    0.00906   -0.01973
  9 Au    0.03325    0.03777   -0.00720
 10 Au   -0.00719    0.00793   -0.07833
 11 Pd   -0.04043    0.02859   -0.07296
 12 Pd    0.01538   -0.00760    0.02010
 13 Pd   -0.01720    0.03782    0.05019
 14 Pd    0.04195   -0.00365    0.01787
 15 Pd    0.00826   -0.08352    0.01861
 16 Pd   -0.00851   -0.00018   -0.07033
 17 Pd    0.03050    0.00286   -0.07883
 18 Pd   -0.00650   -0.02477   -0.00716
 19 Pd   -0.00404    0.02566    0.03067
 20 Pd    0.01280    0.00393    0.00237
 21 Au    0.00368    0.02800    0.00079
 22 Pd   -0.05393    0.04093    0.00396
 23 Pd   -0.02827    0.01388    0.01140
 24 Pd   -0.00017   -0.02775   -0.00581
 25 Pd    0.02816    0.00624    0.00109
 26 Pd   -0.00285    0.04291   -0.02179
 27 Pd   -0.03143    0.01594    0.02387
 28 Pd    0.02392    0.00104   -0.03016
 29 Pd    0.02082   -0.04252   -0.00676
 30 Au   -0.00899    0.00462    0.06527
 31 Pd   -0.01418   -0.01838    0.09633
 32 Pd   -0.02979    0.03658   -0.01711
 33 Pd   -0.01883   -0.00839   -0.00228
 34 Pd   -0.00819    0.01307   -0.04342
 35 Pd    0.00604    0.00146   -0.04729
 36 Pd   -0.00497   -0.01059    0.08622
 37 Au   -0.00007   -0.01733    0.03199
 38 Pd    0.02427   -0.02345    0.01781
 39 Pd    0.07623   -0.00550   -0.03756
 40 Pd    0.02910   -0.02326   -0.02552
 41 Pd    0.01126   -0.02001   -0.03871
 42 Pd    0.00225    0.00706    0.03257
 43 Au   -0.02024    0.02015    0.02559
 44 Pd    0.00822   -0.02766    0.03050
 45 Pd    0.01858   -0.01780    0.04523
 46 Au   -0.00508    0.00800    0.03674
 47 Au   -0.01397    0.01040    0.03691

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.309586   -0.042665   10.052755    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080254    2.153657    9.936753    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586296    4.044363   10.798806    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.807338    1.819716   10.773874    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.228858    3.690341   11.510906    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468084    1.475221   11.490573    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.902663    3.340620   12.437129    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150728    1.102495   12.441925    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.714608    2.932491   13.252643    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.898286    0.702320   13.267336    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.416030    2.555554   14.074172    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.591092    0.342999   14.101070    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081715    2.177962   14.958709    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.307219   -0.017738   14.955617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803096    1.820985   15.770864    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606275    4.047456   15.767138    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508718    1.448773   16.535707    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316148    3.656063   16.538616    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209732    1.096663   17.459016    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970025    3.273561   17.472397    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871202    0.729263   18.170086    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661885    2.962381   18.300082    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.530686    0.399253   18.926828    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379927    2.568619   18.903537    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.919842    4.404525   10.065639    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697976    6.562397   10.069682    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176518    8.405014   10.802026    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393534    6.229890   10.827880    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.847396    8.068754   11.499251    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050002    5.909049   11.539374    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539519    7.720617   12.478719    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.738307    5.542153   12.468971    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290743    7.307435   13.291199    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499744    5.143531   13.272703    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977383    6.958638   14.088788    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161901    4.792747   14.095976    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679888    6.595681   14.946865    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869426    4.406110   14.974658    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379197    6.228116   15.734697    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168396    8.421693   15.744996    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077605    5.862407   16.559039    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884055    8.037065   16.523258    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778943    5.494762   17.470444    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579778    7.688898   17.539049    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501293    5.121364   18.187584    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286759    7.336472   18.182249    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159889    4.766073   19.034295    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967852    6.990884   19.033204    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:52:59  -138.093401  -2.42
iter:   2 11:54:23  -138.807214  -2.67  -2.43
iter:   3 11:55:49  -138.405392  -2.94  -2.27
iter:   4 11:57:13  -137.694867  -3.63  -2.33
iter:   5 11:58:38  -137.690006  -4.33  -3.13
iter:   6 12:00:03  -137.686053c -4.58  -3.20
iter:   7 12:01:25  -137.683665c -4.68  -3.33
iter:   8 12:02:48  -137.683326c -5.21  -3.50
iter:   9 12:04:11  -137.683104c -5.30  -3.58
iter:  10 12:05:34  -137.684786c -5.45  -3.60
iter:  11 12:06:56  -137.682670c -5.73  -3.62
iter:  12 12:08:21  -137.682733c -6.11  -3.96
iter:  13 12:09:46  -137.682611c -6.31  -4.05c
iter:  14 12:11:09  -137.682627c -6.29  -4.13c
iter:  15 12:12:32  -137.682497c -6.60  -4.28c
iter:  16 12:13:55  -137.682500c -6.88  -4.40c
iter:  17 12:15:18  -137.682387c -7.05  -4.44c
iter:  18 12:16:42  -137.682488c -7.42c -4.47c

Converged after 18 iterations.

Dipole moment: (-156.409312, 2.465793, -0.036051) |e|*Ang

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

Kinetic:       -243.446393
Potential:      +42.292546
External:        +0.000000
XC:             +67.956079
Entropy (-ST):   -2.509467
Local:           -3.229986
--------------------------
Free energy:   -138.937222
Extrapolated:  -137.682488

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45698    1.54802
  0   355     -0.43095    1.45058
  0   356     -0.40988    1.36277
  0   357     -0.37969    1.22519

  1   354     -0.38057    1.22935
  1   355     -0.36060    1.13290
  1   356     -0.35599    1.11017
  1   357     -0.32751    0.96821


Fermi level: -0.33386

No gap

Forces in eV/Ang:
  0 Pd   -0.01906    0.00250   -0.02207
  1 Au   -0.00505    0.01300    0.00812
  2 Pd   -0.00547   -0.01156    0.02558
  3 Pd   -0.00976    0.01401    0.00462
  4 Pd    0.03154   -0.01916   -0.00376
  5 Pd    0.00036   -0.01613    0.01285
  6 Au    0.01484   -0.01249    0.01833
  7 Pd    0.01268   -0.02769   -0.00923
  8 Au   -0.00535    0.01840   -0.00221
  9 Au   -0.01189   -0.00455   -0.01870
 10 Au   -0.02801    0.01833   -0.05648
 11 Pd   -0.01677    0.01434   -0.03921
 12 Pd    0.00681   -0.01003    0.00652
 13 Pd   -0.00774    0.01526    0.01012
 14 Pd   -0.00035   -0.00889    0.01265
 15 Pd    0.01039   -0.03176   -0.00843
 16 Pd   -0.00120    0.00096   -0.00676
 17 Pd   -0.00289   -0.00940   -0.00413
 18 Pd   -0.00443   -0.00926   -0.03574
 19 Pd   -0.00843    0.00819   -0.01219
 20 Pd   -0.00355    0.00962   -0.01187
 21 Au   -0.00038    0.01272   -0.02585
 22 Pd   -0.00242    0.01531    0.01409
 23 Pd   -0.00783    0.00143    0.01020
 24 Pd   -0.01441    0.01158   -0.01800
 25 Pd   -0.01148    0.00379    0.01734
 26 Pd    0.01367    0.00035    0.00831
 27 Pd   -0.00679   -0.00606    0.03391
 28 Pd    0.01982   -0.00919    0.01161
 29 Pd    0.01251   -0.01424    0.01662
 30 Au    0.00085   -0.01103    0.01166
 31 Pd    0.02572   -0.00095    0.00010
 32 Pd   -0.01127    0.03227   -0.01424
 33 Pd   -0.01173   -0.01266    0.01098
 34 Pd   -0.01347    0.00519   -0.02748
 35 Pd   -0.00443    0.01819   -0.04083
 36 Pd    0.00728   -0.01038    0.03767
 37 Au    0.00019   -0.00111    0.03391
 38 Pd    0.02024   -0.00069    0.01030
 39 Pd    0.03355   -0.01430   -0.00677
 40 Pd    0.00987    0.00380   -0.00394
 41 Pd   -0.00176    0.00931    0.01064
 42 Pd    0.00346    0.01283   -0.00254
 43 Au   -0.00297    0.00686   -0.00601
 44 Pd   -0.00027    0.01088    0.00311
 45 Pd   -0.00687   -0.00197    0.00134
 46 Au   -0.00328   -0.01530   -0.00075
 47 Au    0.00461    0.00016    0.00811

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307821   -0.043446   10.050054    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.080429    2.154656    9.937218    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585342    4.042925   10.801587    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805168    1.821800   10.774143    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.232479    3.687814   11.508798    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467933    1.473573   11.490371    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.903908    3.339136   12.439701    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152237    1.099910   12.441123    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.712934    2.934543   13.252116    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897439    0.702784   13.264867    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.412894    2.557529   14.066408    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588869    0.345069   14.095489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083052    2.176766   14.959755    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306246   -0.015882   14.957978    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803866    1.820272   15.772589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.607485    4.042772   15.766674    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508651    1.448727   16.533662    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316678    3.655115   16.536889    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.209266    1.095212   17.455884    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969109    3.274815   17.472440    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870893    0.730248   18.168788    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661518    2.964461   18.298157    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.529028    0.401816   18.927654    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378659    2.568934   18.903873    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.918659    4.405311   10.064129    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.697529    6.562655   10.071944    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177888    8.405692   10.802423    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392405    6.229543   10.831844    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849661    8.068042   11.498823    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051446    5.907221   11.540175    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539221    7.719859   12.481324    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740538    5.541925   12.470901    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289109    7.311529   13.289439    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498044    5.141954   13.273797    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975911    6.959234   14.084953    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161642    4.794633   14.090681    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680883    6.594373   14.952654    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869622    4.405362   14.979056    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381453    6.227844   15.736381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172997    8.419958   15.743759    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.079136    5.862449   16.558785    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884216    8.037345   16.523796    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779324    5.496284   17.471531    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.579319    7.689827   17.540030    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.501597    5.122163   18.188319    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286497    7.335847   18.183026    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.159409    4.764809   19.034813    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967931    6.991239   19.034585    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:18:44  -137.692923  -3.61
iter:   2 12:20:08  -137.761042  -4.18  -3.26
iter:   3 12:21:32  -137.689756c -4.47  -2.80
iter:   4 12:22:54  -137.685227c -5.35  -3.32
iter:   5 12:24:07  -137.685155c -5.63  -3.75
iter:   6 12:25:15  -137.685066c -5.71  -3.85
iter:   7 12:26:33  -137.685073c -6.01  -3.95
iter:   8 12:28:01  -137.685121c -6.37  -4.08c
iter:   9 12:29:26  -137.684904c -6.31  -4.16c
iter:  10 12:30:50  -137.685140c -6.74  -4.06c
iter:  11 12:32:14  -137.684974c -6.83  -4.31c
iter:  12 12:33:38  -137.684959c -7.24  -4.50c
iter:  13 12:35:01  -137.684977c -7.42c -4.59c

Converged after 13 iterations.

Dipole moment: (-156.430362, 2.395933, -0.037738) |e|*Ang

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

Kinetic:       -243.760924
Potential:      +42.578091
External:        +0.000000
XC:             +67.979468
Entropy (-ST):   -2.510060
Local:           -3.226582
--------------------------
Free energy:   -138.940007
Extrapolated:  -137.684977

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.45743    1.54776
  0   355     -0.43176    1.45168
  0   356     -0.41120    1.36620
  0   357     -0.38038    1.22593

  1   354     -0.38074    1.22765
  1   355     -0.36141    1.13425
  1   356     -0.35671    1.11112
  1   357     -0.32795    0.96776


Fermi level: -0.33440

No gap

Forces in eV/Ang:
  0 Pd   -0.00717   -0.00162   -0.00581
  1 Au   -0.01082    0.00834   -0.00115
  2 Pd    0.00452   -0.00111    0.00131
  3 Pd    0.00015    0.00572   -0.00808
  4 Pd    0.01507   -0.00288   -0.01733
  5 Pd   -0.00046   -0.01348   -0.00519
  6 Au    0.01156    0.00429    0.01218
  7 Pd   -0.00108   -0.01480   -0.00656
  8 Au   -0.02171    0.00363    0.01247
  9 Au   -0.00083   -0.00256    0.00629
 10 Au    0.01889   -0.00317   -0.00235
 11 Pd   -0.01056   -0.00511    0.00272
 12 Pd   -0.01844   -0.00233   -0.00397
 13 Pd   -0.00360    0.00761    0.00225
 14 Pd   -0.00003   -0.01516   -0.00851
 15 Pd    0.02047   -0.00417    0.00059
 16 Pd    0.00515    0.00281   -0.00790
 17 Pd   -0.00449   -0.00728   -0.01749
 18 Pd   -0.00261   -0.00093   -0.02203
 19 Pd   -0.01377   -0.00179    0.00435
 20 Pd   -0.00493    0.00381    0.00404
 21 Au    0.00458    0.00166   -0.00719
 22 Pd   -0.00340    0.01794    0.00854
 23 Pd   -0.00618   -0.00048    0.00022
 24 Pd   -0.01188    0.00867   -0.00566
 25 Pd   -0.00100   -0.00280    0.00669
 26 Pd   -0.00060   -0.00899   -0.01219
 27 Pd   -0.00177   -0.00468    0.01794
 28 Pd    0.00305   -0.00356    0.00567
 29 Pd    0.00513   -0.00556    0.00956
 30 Au    0.00805   -0.00734    0.01177
 31 Pd   -0.00022   -0.00373    0.01263
 32 Pd   -0.01139    0.00412    0.01115
 33 Pd    0.00337    0.01726    0.02120
 34 Pd    0.00906   -0.00622   -0.00305
 35 Pd   -0.00172    0.00805   -0.00412
 36 Pd    0.00276    0.00292    0.01560
 37 Au   -0.00587    0.01333    0.00274
 38 Pd    0.01195   -0.00223   -0.00603
 39 Pd    0.00722   -0.01098   -0.00792
 40 Pd   -0.00586    0.00353   -0.00116
 41 Pd    0.00434    0.00648   -0.00176
 42 Pd    0.00526    0.01515    0.00818
 43 Au   -0.00023    0.00791   -0.00594
 44 Pd    0.00365    0.00384    0.00043
 45 Pd    0.00249   -0.00026    0.00171
 46 Au   -0.00035   -0.01111   -0.00371
 47 Au   -0.00137    0.00016    0.00421

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.004    31.004   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.736   138.736   1.2% |
Hamiltonian:                                20.631     0.116   0.0% |
 Atomic:                                     3.091     1.221   0.0% |
  XC Correction:                             1.869     1.869   0.0% |
 Calculate atomic Hamiltonians:             11.320    11.320   0.1% |
 Communicate:                                0.074     0.074   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.059     0.059   0.0% |
 XC 3D grid:                                 5.969     5.969   0.1% |
LCAO initialization:                       132.365     0.508   0.0% |
 LCAO eigensolver:                           9.188     0.002   0.0% |
  Calculate projections:                     0.086     0.086   0.0% |
  DenseAtomicCorrection:                     0.061     0.061   0.0% |
  Distribute overlap matrix:                 0.074     0.074   0.0% |
  Orbital Layouts:                           0.945     0.945   0.0% |
  Potential matrix:                          7.946     7.946   0.1% |
  Sum over cells:                            0.073     0.073   0.0% |
 LCAO to grid:                             120.771   120.771   1.1% |
 Set positions (LCAO WFS):                   1.899     0.418   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.995     0.995   0.0% |
  ST tci:                                    0.380     0.380   0.0% |
  mktci:                                     0.102     0.102   0.0% |
PWDescriptor:                                0.747     0.747   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                               11026.831   286.364   2.5% ||
 Davidson:                                9457.667  1817.562  15.9% |-----|
  Apply H:                                 926.271   910.853   8.0% |--|
   HMM T:                                   15.418    15.418   0.1% |
  Subspace diag:                          1595.643     0.046   0.0% |
   calc_h_matrix:                         1166.118   261.563   2.3% ||
    Apply H:                               904.555   888.576   7.8% |--|
     HMM T:                                 15.979    15.979   0.1% |
   diagonalize:                             30.166    30.166   0.3% |
   rotate_psi:                             399.313   399.313   3.5% ||
  calc. matrices:                         3444.478  1616.770  14.2% |-----|
   Apply H:                               1827.708  1797.228  15.8% |-----|
    HMM T:                                  30.479    30.479   0.3% |
  diagonalize:                             909.395   909.395   8.0% |--|
  rotate_psi:                              764.318   764.318   6.7% |--|
 Density:                                  795.148     0.008   0.0% |
  Atomic density matrices:                   2.348     2.348   0.0% |
  Mix:                                     298.646   298.646   2.6% ||
  Multipole moments:                         0.157     0.157   0.0% |
  Pseudo density:                          493.988   493.981   4.3% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              452.870     2.486   0.0% |
  Atomic:                                   73.551    33.820   0.3% |
   XC Correction:                           39.731    39.731   0.3% |
  Calculate atomic Hamiltonians:           245.400   245.400   2.2% ||
  Communicate:                               1.251     1.251   0.0% |
  Poisson:                                   1.184     1.184   0.0% |
  XC 3D grid:                              128.999   128.999   1.1% |
 Orthonormalize:                            34.782     0.003   0.0% |
  calc_s_matrix:                             5.755     5.755   0.1% |
  inverse-cholesky:                          0.561     0.561   0.0% |
  projections:                              19.226    19.226   0.2% |
  rotate_psi_s:                              9.236     9.236   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      55.395    55.395   0.5% |
-------------------------------------------------------------------
Total:                                             11405.755 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 12:35:24 2023
