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

User:   lacmarco@node036.cluster
Date:   Wed Mar 22 15:29:19 2023
Arch:   x86_64
Pid:    61629
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: -10243855.690308

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: 224.09 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     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     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 15:32:27  -171.365603
iter:   2 15:33:34  -165.619416  -1.33  -1.21
iter:   3 15:34:38  -174.751505  -1.51  -1.25
iter:   4 15:35:42  -153.910849  -1.44  -1.22
iter:   5 15:36:47  -145.097767  -0.62  -1.33
iter:   6 15:37:51  -140.160285  -1.66  -1.70
iter:   7 15:38:55  -136.549561  -2.17  -1.80
iter:   8 15:40:00  -135.345292  -1.93  -1.84
iter:   9 15:41:04  -135.464655  -2.51  -1.92
iter:  10 15:42:08  -133.550417  -2.38  -1.92
iter:  11 15:43:11  -133.526822  -2.52  -2.07
iter:  12 15:44:15  -133.345235c -3.00  -2.23
iter:  13 15:45:19  -133.344093c -3.61  -2.30
iter:  14 15:46:24  -133.521363c -3.09  -2.32
iter:  15 15:47:28  -133.147427  -3.18  -2.34
iter:  16 15:48:33  -132.966504  -3.33  -2.46
iter:  17 15:49:37  -132.956381c -3.98  -2.79
iter:  18 15:50:41  -132.951310c -4.39  -2.91
iter:  19 15:51:46  -132.954836c -4.01  -3.00
iter:  20 15:52:50  -132.945126c -4.44  -3.14
iter:  21 15:53:54  -132.943483c -5.05  -3.34
iter:  22 15:54:58  -132.943093c -5.29  -3.45
iter:  23 15:56:03  -132.942318c -5.81  -3.50
iter:  24 15:57:07  -132.942914c -5.56  -3.54
iter:  25 15:58:11  -132.942309c -5.69  -3.59
iter:  26 15:59:16  -132.942576c -5.98  -3.87
iter:  27 16:00:21  -132.942192c -6.20  -3.95
iter:  28 16:01:25  -132.942193c -6.58  -4.09c
iter:  29 16:02:31  -132.942544c -6.76  -4.19c
iter:  30 16:03:36  -132.942078c -6.73  -4.04c
iter:  31 16:04:41  -132.942070c -7.03  -4.31c
iter:  32 16:05:46  -132.942022c -7.31  -4.44c
iter:  33 16:06:51  -132.942026c -7.66c -4.49c

Converged after 33 iterations.

Dipole moment: (-158.511334, -1.390504, 0.073255) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -207.524107
Potential:      +14.466403
External:        +0.000000
XC:             +64.807925
Entropy (-ST):   -2.527627
Local:           -3.428434
--------------------------
Free energy:   -134.205840
Extrapolated:  -132.942026

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41525    1.51280
  0   350     -0.39681    1.44171
  0   351     -0.38054    1.37394
  0   352     -0.36953    1.32565

  1   349     -0.35518    1.26009
  1   350     -0.34520    1.21296
  1   351     -0.32650    1.12217
  1   352     -0.30683    1.02441


Fermi level: -0.30194

No gap

Forces in eV/Ang:
  0 Pd    0.11218   -0.01354    0.28566
  1 Pd    0.02696   -0.13114    0.29301
  2 Pd   -0.04624   -0.01881   -0.04720
  3 Pd   -0.01698    0.01619   -0.17277
  4 Pd   -0.09485   -0.02431   -0.43041
  5 Au    0.04662    0.13027   -0.85420
  6 Au   -0.12768   -0.06755   -0.34556
  7 Pd   -0.18615    0.07730   -0.12922
  8 Pd    0.20840    0.18122    0.21198
  9 Au   -0.08155    0.21119   -0.06699
 10 Pd   -0.01912   -0.04255    0.03941
 11 Au    0.29876    0.06638    0.37556
 12 Pd   -0.00580   -0.16926    0.18316
 13 Pd    0.03604    0.05309    0.08358
 14 Pd   -0.07009    0.17482    0.25134
 15 Pd   -0.19245    0.08777   -0.01708
 16 Pd   -0.00412   -0.09380    0.26448
 17 Au    0.09034    0.03702    0.69084
 18 Pd    0.05303   -0.11233    0.25900
 19 Pd    0.21790   -0.06324    0.05720
 20 Pd    0.02547   -0.04174   -0.14968
 21 Pd    0.04084    0.00132   -0.12554
 22 Pd   -0.04945    0.05919   -0.48477
 23 Pd   -0.32952   -0.17060   -0.46333
 24 Pd    0.10207   -0.06633    0.17880
 25 Pd    0.02851   -0.02475    0.26567
 26 Pd    0.04166    0.11475   -0.20154
 27 Au    0.03853   -0.14469   -0.59696
 28 Pd   -0.08363   -0.01794   -0.71761
 29 Pd   -0.02101    0.06739   -0.72821
 30 Pd   -0.08962    0.05566   -0.07332
 31 Au    0.22600    0.08351   -0.26258
 32 Au   -0.33797    0.14841    0.10268
 33 Pd   -0.16827   -0.22335    0.20318
 34 Au    0.19650   -0.09510    0.27308
 35 Au   -0.15689   -0.20521    0.08608
 36 Pd    0.24069   -0.13904    0.21086
 37 Pd    0.23389   -0.15898    0.39028
 38 Pd   -0.21745    0.17414    0.29546
 39 Pd   -0.17724    0.09890    0.45558
 40 Pd    0.10188    0.00297    0.58672
 41 Pd    0.05161   -0.06455    0.43903
 42 Pd   -0.02868   -0.02195    0.22122
 43 Pd    0.08106   -0.05471    0.24577
 44 Pd   -0.07361    0.04699   -0.19024
 45 Pd    0.00737   -0.00937   -0.29124
 46 Pd    0.06853    0.28992   -0.61206

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292104   -0.001354   10.028566    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078768    2.185531   10.029301    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583483    4.028968   10.814666    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791222    1.833823   10.802110    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.271401    3.661977   11.595732    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.490362    1.478790   11.553354    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960897    3.291213   12.423604    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159864    1.107052   12.445238    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711354    2.949649   13.298744    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887173    0.754001   13.270848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381381    2.560831   14.100874    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.617983    0.373078   14.134489    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075492    2.181719   14.934636    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284490    0.005309   14.924678    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785912    1.849687   15.760840    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568861    4.039627   15.733999    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485288    1.456383   16.581541    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289920    3.668110   16.624177    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.183782    1.088089   17.400379    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995455    3.291644   17.380200    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897874    0.728708   18.178898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694598    2.931658   18.181312    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.583162    0.372360   18.964775    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350341    2.548025   18.966920    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.881465    4.390657   10.017880    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669295    6.593460   10.026567    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182644    8.439615   10.799232    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387146    6.215025   10.759691    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862896    8.059904   11.567012    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073971    5.869792   11.565952    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555076    7.700824   12.450827    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.791451    5.504963   12.431902    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.247089    7.343658   13.287815    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.468873    5.107837   13.297864    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.993316    6.952866   14.124242    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162790    4.743210   14.105541    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.690513    6.582032   14.937406    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894647    4.381392   14.955348    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361547    6.246908   15.765253    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160755    8.438030   15.781265    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086260    5.863351   16.613765    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876419    8.055244   16.598996    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.765983    5.494418   17.396602    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572144    7.689787   17.399056    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478339    5.134870   18.174842    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281623    7.327880   18.164742    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.980518    6.991368   18.952047    ( 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 16:08:42  -161.821449  -1.12
iter:   2 16:09:51  -265.026920  -0.51  -1.51
iter:   3 16:11:01  -145.746044  -1.23  -1.17
iter:   4 16:12:11  -136.489969  -1.84  -1.82
iter:   5 16:13:20  -134.625673  -2.41  -2.10
iter:   6 16:14:29  -134.198534  -3.29  -2.20
iter:   7 16:15:39  -133.908485  -2.44  -2.31
iter:   8 16:16:47  -133.541455  -3.44  -2.32
iter:   9 16:17:56  -133.451759  -3.32  -2.56
iter:  10 16:19:04  -133.422260c -3.66  -2.70
iter:  11 16:20:14  -133.409494c -4.09  -2.86
iter:  12 16:21:23  -133.415053c -4.35  -2.98
iter:  13 16:22:31  -133.417087c -4.51  -2.99
iter:  14 16:23:41  -133.403893c -4.33  -2.97
iter:  15 16:24:49  -133.403320c -4.90  -3.27
iter:  16 16:25:59  -133.404547c -5.10  -3.36
iter:  17 16:27:08  -133.402033c -5.21  -3.43
iter:  18 16:28:17  -133.400375c -5.23  -3.39
iter:  19 16:29:26  -133.400375c -5.58  -3.74
iter:  20 16:30:35  -133.400573c -5.91  -3.69
iter:  21 16:31:44  -133.400169c -6.33  -3.84
iter:  22 16:32:53  -133.400520c -6.06  -3.95
iter:  23 16:34:02  -133.400054c -6.34  -4.01c
iter:  24 16:35:11  -133.400334c -6.59  -4.06c
iter:  25 16:36:20  -133.400252c -7.01  -4.18c
iter:  26 16:37:30  -133.400355c -7.05  -4.29c
iter:  27 16:38:39  -133.400242c -6.94  -4.27c
iter:  28 16:39:49  -133.400334c -7.32  -4.46c
iter:  29 16:40:57  -133.400266c -7.38  -4.66c
iter:  30 16:42:06  -133.400375c -7.63c -4.58c

Converged after 30 iterations.

Dipole moment: (-154.595151, -1.529981, 0.086772) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -219.298826
Potential:      +24.753152
External:        +0.000000
XC:             +65.785016
Entropy (-ST):   -2.524524
Local:           -3.377455
--------------------------
Free energy:   -134.662636
Extrapolated:  -133.400375

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.41821    1.49136
  0   350     -0.40393    1.43533
  0   351     -0.38920    1.37379
  0   352     -0.37711    1.32064

  1   349     -0.36048    1.24417
  1   350     -0.35058    1.19710
  1   351     -0.32995    1.09626
  1   352     -0.30960    0.99481


Fermi level: -0.31064

No gap

Forces in eV/Ang:
  0 Pd    0.11238   -0.07634    0.08321
  1 Pd   -0.00791   -0.10672    0.02177
  2 Pd    0.01163   -0.01833   -0.07732
  3 Pd    0.06307   -0.00269   -0.08808
  4 Pd   -0.09354    0.08990   -0.23897
  5 Au   -0.15300    0.02616   -0.38028
  6 Au   -0.02804    0.19651    0.13967
  7 Pd   -0.14785    0.05720    0.05917
  8 Pd    0.04017   -0.07710    0.02103
  9 Au    0.15653   -0.09308    0.06438
 10 Pd    0.03025   -0.02847    0.05186
 11 Au   -0.04685    0.00031   -0.05598
 12 Pd   -0.06199    0.00731    0.08871
 13 Pd    0.01839    0.07207    0.11351
 14 Pd    0.02210   -0.07111    0.01680
 15 Pd    0.09323   -0.03621    0.09392
 16 Pd    0.07059   -0.00166   -0.03068
 17 Au    0.15065    0.09289    0.19220
 18 Pd    0.00046   -0.02910    0.22758
 19 Pd    0.08061   -0.04969    0.13651
 20 Pd   -0.03065    0.06913    0.00909
 21 Pd   -0.01825    0.06622   -0.02677
 22 Pd   -0.02359    0.04158   -0.15276
 23 Pd   -0.24778   -0.14581   -0.09760
 24 Pd    0.08045   -0.04475   -0.01987
 25 Pd    0.05333    0.01375    0.01793
 26 Pd    0.00774   -0.01621   -0.06132
 27 Au    0.07036   -0.08386   -0.23516
 28 Pd   -0.09188    0.08666   -0.25483
 29 Pd   -0.06695    0.10942   -0.25235
 30 Pd   -0.08950    0.06829    0.01269
 31 Au   -0.14722    0.04205    0.15375
 32 Au    0.04260   -0.10352   -0.03339
 33 Pd    0.08796   -0.00621   -0.00044
 34 Au   -0.02939   -0.02414   -0.01270
 35 Au    0.03751    0.03421    0.06153
 36 Pd    0.04766   -0.00178    0.09193
 37 Pd   -0.06941   -0.01594   -0.00287
 38 Pd    0.03241   -0.02764    0.05613
 39 Pd    0.04180   -0.00764    0.02282
 40 Pd   -0.02861   -0.14047    0.14485
 41 Pd    0.07729   -0.02942   -0.06129
 42 Pd    0.04246   -0.01759    0.21225
 43 Pd    0.02699   -0.00818    0.21521
 44 Pd   -0.11084    0.04333   -0.02876
 45 Pd   -0.04060   -0.03199   -0.00860
 46 Pd    0.03269    0.18136   -0.16332

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308892   -0.011411   10.045357    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078337    2.169058   10.038391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583976    4.026219   10.803760    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798924    1.833828   10.787125    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257395    3.672953   11.555903    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.471795    1.484940   11.486331    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.954563    3.314894   12.434032    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.136946    1.116031   12.450025    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720976    2.943688   13.305996    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.905439    0.746640   13.277641    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384838    2.556274   14.108355    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618420    0.374547   14.135412    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067438    2.179011   14.949923    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.287618    0.015669   14.940995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787231    1.844354   15.768398    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.576645    4.036884   15.745644    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.494229    1.454152   16.583309    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311132    3.680788   16.663628    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184983    1.081950   17.435062    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010455    3.283927   17.398891    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.894502    0.736651   18.176839    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693142    2.940157   18.175187    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579080    0.378952   18.934804    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311557    2.525704   18.944465    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893952    4.383505   10.019186    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676730    6.594687   10.034578    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184531    8.440011   10.787052    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.396975    6.201185   10.716765    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849343    8.070603   11.518975    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064955    5.885237   11.518004    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541699    7.710756   12.450873    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.777485    5.512138   12.445917    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.245264    7.333611   13.285753    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.476503    5.102235   13.302181    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.993786    6.947732   14.128494    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164211    4.743170   14.115264    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.701789    6.578811   14.953702    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890802    4.375931   14.963379    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361014    6.247119   15.778791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162288    8.439181   15.793987    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084794    5.845448   16.644918    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887416    8.050092   16.600606    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770797    5.491695   17.428511    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577341    7.687563   17.431872    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.462577    5.141424   18.167069    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276588    7.323586   18.157374    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986175    7.020805   18.917985    ( 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 16:43:48  -143.422467  -1.62
iter:   2 16:44:57  -194.275647  -1.04  -1.75
iter:   3 16:46:07  -138.941741  -1.67  -1.37
iter:   4 16:47:17  -134.441265  -2.22  -2.02
iter:   5 16:48:26  -133.825701  -2.93  -2.37
iter:   6 16:49:35  -133.802594  -3.56  -2.52
iter:   7 16:50:44  -133.627174c -3.16  -2.55
iter:   8 16:51:53  -133.568998c -4.32  -2.67
iter:   9 16:53:02  -133.552178c -3.96  -2.84
iter:  10 16:54:10  -133.545634c -4.19  -3.00
iter:  11 16:55:19  -133.541957c -4.70  -3.15
iter:  12 16:56:28  -133.548451c -4.75  -3.25
iter:  13 16:57:38  -133.558193c -4.83  -3.17
iter:  14 16:58:47  -133.540197c -4.69  -3.07
iter:  15 16:59:55  -133.539618c -5.47  -3.44
iter:  16 17:01:02  -133.539045c -5.56  -3.56
iter:  17 17:02:09  -133.538864c -5.65  -3.72
iter:  18 17:03:16  -133.538990c -5.98  -3.92
iter:  19 17:04:23  -133.538702c -6.22  -4.01c
iter:  20 17:05:30  -133.538847c -6.30  -3.91
iter:  21 17:06:37  -133.538801c -6.82  -4.11c
iter:  22 17:07:45  -133.538696c -6.80  -4.25c
iter:  23 17:08:51  -133.538738c -6.92  -4.34c
iter:  24 17:09:57  -133.538762c -7.17  -4.48c
iter:  25 17:11:03  -133.538730c -7.35  -4.60c
iter:  26 17:12:09  -133.538854c -7.56c -4.66c

Converged after 26 iterations.

Dipole moment: (-155.916099, -1.419552, 0.090145) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -223.940594
Potential:      +28.466618
External:        +0.000000
XC:             +66.594050
Entropy (-ST):   -2.510263
Local:           -3.403796
--------------------------
Free energy:   -134.793986
Extrapolated:  -133.538854

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.42815    1.48335
  0   350     -0.41746    1.44137
  0   351     -0.39817    1.36049
  0   352     -0.38684    1.31026

  1   349     -0.36988    1.23172
  1   350     -0.36100    1.18929
  1   351     -0.34158    1.09423
  1   352     -0.31555    0.96438


Fermi level: -0.32268

No gap

Forces in eV/Ang:
  0 Pd    0.08033   -0.08371    0.00434
  1 Pd    0.02904   -0.03159    0.05062
  2 Pd   -0.05607    0.08572   -0.01637
  3 Pd   -0.09566    0.04566   -0.00605
  4 Pd   -0.00230    0.01267   -0.06979
  5 Au   -0.02718   -0.02404   -0.14060
  6 Au   -0.03435   -0.03061    0.06744
  7 Pd    0.01106    0.05046    0.10430
  8 Pd    0.00387   -0.02208   -0.04376
  9 Au   -0.06439    0.00247   -0.04401
 10 Pd    0.01769    0.02847   -0.01262
 11 Au    0.01203   -0.04127   -0.12317
 12 Pd    0.00063    0.00848    0.05020
 13 Pd    0.02475   -0.03784    0.06862
 14 Pd    0.03705   -0.05425   -0.03269
 15 Pd    0.07534   -0.04472    0.01272
 16 Pd    0.06301    0.01215   -0.18323
 17 Au    0.08590    0.00817    0.05996
 18 Pd   -0.00024    0.01124    0.14625
 19 Pd    0.04021   -0.03220    0.10595
 20 Pd   -0.02866    0.06647    0.04625
 21 Pd   -0.05830    0.03839    0.01703
 22 Pd   -0.05080    0.02245    0.02148
 23 Pd   -0.13487   -0.05624    0.09126
 24 Pd    0.05098   -0.02924   -0.00066
 25 Pd    0.03240   -0.01918    0.01955
 26 Pd   -0.02291    0.00859    0.03341
 27 Au   -0.00365    0.00153   -0.09353
 28 Pd   -0.02618    0.01466   -0.10518
 29 Pd   -0.00542    0.03962   -0.09561
 30 Pd   -0.02464    0.00936    0.04305
 31 Au   -0.02511    0.03603    0.07147
 32 Au    0.00887   -0.00407   -0.07778
 33 Pd    0.02531    0.03568   -0.07031
 34 Au   -0.05027   -0.00965   -0.01496
 35 Au   -0.00541    0.02684    0.01043
 36 Pd   -0.00302    0.01691    0.05574
 37 Pd   -0.01213    0.00718    0.06142
 38 Pd    0.06906   -0.02062   -0.05014
 39 Pd    0.05499   -0.04905   -0.06841
 40 Pd    0.02963   -0.06884   -0.02680
 41 Pd    0.05440   -0.03208   -0.24142
 42 Pd    0.00392   -0.00616    0.08714
 43 Pd   -0.00104    0.01797    0.12219
 44 Pd   -0.05303    0.00368    0.07821
 45 Pd   -0.01554   -0.02205    0.09206
 46 Pd   -0.00477    0.11027    0.06971

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.326603   -0.026442   10.054220    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082520    2.158054   10.051316    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.575848    4.037103   10.797507    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787880    1.840360   10.779740    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251632    3.677991   11.529072    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.462527    1.484871   11.436643    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.946457    3.317532   12.443296    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.129270    1.126724   12.464801    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726699    2.940525   13.304353    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.901490    0.746754   13.273004    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388220    2.558355   14.109389    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623249    0.369931   14.122316    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064887    2.177620   14.963667    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292435    0.014246   14.956635    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792113    1.836842   15.768794    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587706    4.030654   15.750976    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505839    1.454187   16.560989    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.330817    3.686362   16.691591    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185868    1.080417   17.469178    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.023064    3.276327   17.420231    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889682    0.748045   18.181120    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684958    2.948246   18.174334    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.570190    0.384791   18.923311    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.277003    2.508991   18.945328    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.906090    4.376467   10.021315    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683917    6.592156   10.042548    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182359    8.442493   10.785777    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.400003    6.195507   10.683954    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840508    8.075894   11.481686    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061099    5.896390   11.481971    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533075    7.715805   12.456151    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.771787    5.520303   12.457727    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.242510    7.331321   13.275281    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480780    5.103166   13.295807    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.988907    6.943783   14.130522    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162330    4.744831   14.120701    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.707406    6.578737   14.968821    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.890236    4.373581   14.978451    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.368281    6.246067   15.779113    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168661    8.433707   15.793115    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089483    5.830144   16.657075    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.899044    8.043317   16.571880    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772597    5.489742   17.453115    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579678    7.688805   17.461901    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.449391    5.144510   18.173568    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272882    7.319041   18.164915    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988013    7.048534   18.910626    ( 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 17:13:46  -135.015037  -1.97
iter:   2 17:14:52  -134.353121  -2.23  -2.15
iter:   3 17:15:58  -133.686189  -3.06  -2.37
iter:   4 17:17:04  -133.805427  -3.56  -2.71
iter:   5 17:18:10  -133.620096c -3.84  -2.55
iter:   6 17:19:17  -133.609660c -4.12  -2.97
iter:   7 17:20:23  -133.606272c -4.37  -3.12
iter:   8 17:21:30  -133.604294c -4.50  -3.22
iter:   9 17:22:36  -133.604343c -5.04  -3.34
iter:  10 17:23:43  -133.607377c -4.95  -3.41
iter:  11 17:24:49  -133.603515c -5.05  -3.34
iter:  12 17:25:56  -133.602136c -5.53  -3.43
iter:  13 17:27:02  -133.601844c -5.93  -3.76
iter:  14 17:28:09  -133.601642c -5.85  -3.80
iter:  15 17:29:16  -133.601885c -5.83  -3.96
iter:  16 17:30:22  -133.601813c -6.42  -4.11c
iter:  17 17:31:28  -133.601620c -6.70  -4.13c
iter:  18 17:32:36  -133.601853c -6.67  -4.12c
iter:  19 17:33:42  -133.601774c -6.87  -4.30c
iter:  20 17:34:49  -133.601821c -7.03  -4.46c
iter:  21 17:35:55  -133.601861c -7.31  -4.55c
iter:  22 17:37:01  -133.601861c -7.45c -4.63c

Converged after 22 iterations.

Dipole moment: (-154.396675, -0.266770, 0.091375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -227.985762
Potential:      +31.727809
External:        +0.000000
XC:             +67.306178
Entropy (-ST):   -2.494849
Local:           -3.402663
--------------------------
Free energy:   -134.849286
Extrapolated:  -133.601861

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.43991    1.48319
  0   350     -0.43113    1.44885
  0   351     -0.40821    1.35281
  0   352     -0.39405    1.28935

  1   349     -0.38244    1.23530
  1   350     -0.37107    1.18090
  1   351     -0.35255    1.09010
  1   352     -0.32274    0.94137


Fermi level: -0.33448

No gap

Forces in eV/Ang:
  0 Pd    0.02678   -0.02808   -0.01135
  1 Pd   -0.00070    0.01176    0.01572
  2 Pd   -0.02912    0.03956    0.01811
  3 Pd   -0.06360    0.03206    0.02335
  4 Pd    0.01544   -0.01924    0.01185
  5 Au    0.02930   -0.01441   -0.02709
  6 Au   -0.00750    0.03430    0.04951
  7 Pd   -0.02240    0.00069    0.06055
  8 Pd   -0.01569    0.00057   -0.05693
  9 Au   -0.03231   -0.00514   -0.02548
 10 Pd    0.01160    0.03909   -0.05881
 11 Au   -0.01316   -0.00316   -0.18300
 12 Pd    0.02122    0.01239    0.07553
 13 Pd    0.03887   -0.06141    0.03371
 14 Pd    0.03328   -0.03729   -0.05298
 15 Pd    0.05201   -0.00024   -0.02099
 16 Pd    0.02862    0.01467   -0.06678
 17 Au   -0.01905   -0.04629    0.04903
 18 Pd   -0.00493    0.01009    0.06500
 19 Pd   -0.00616   -0.00819    0.06076
 20 Pd    0.00129   -0.00313    0.00373
 21 Pd   -0.02378   -0.01273    0.00912
 22 Pd   -0.07419    0.00639   -0.01926
 23 Pd   -0.05399    0.00430    0.08506
 24 Pd   -0.00604    0.00989    0.02461
 25 Pd   -0.00671   -0.00449   -0.00322
 26 Pd   -0.01804   -0.00229    0.03274
 27 Au    0.00483    0.00325   -0.00839
 28 Pd    0.00728   -0.00545   -0.01224
 29 Pd    0.04313   -0.03633    0.00123
 30 Pd    0.03223    0.00006    0.01472
 31 Au   -0.03897   -0.00563    0.04273
 32 Au   -0.00542    0.00629   -0.07644
 33 Pd   -0.00783    0.03941   -0.06512
 34 Au   -0.05254   -0.00432   -0.09491
 35 Au   -0.00204    0.00375   -0.03748
 36 Pd    0.00994   -0.02689    0.02225
 37 Pd    0.02706   -0.00215    0.04096
 38 Pd    0.04493   -0.02687   -0.01313
 39 Pd    0.02240   -0.03790   -0.01691
 40 Pd    0.05762    0.03260   -0.02782
 41 Pd    0.01100   -0.00379   -0.06389
 42 Pd   -0.02313    0.03753    0.02562
 43 Pd   -0.01219    0.02221    0.04636
 44 Pd    0.01377   -0.02315    0.06376
 45 Pd    0.02256   -0.01422    0.06032
 46 Pd   -0.01016    0.07266    0.05076

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.338428   -0.036491   10.058279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083759    2.153916   10.059679    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568977    4.045875   10.796721    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776041    1.847123   10.778469    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250082    3.678014   11.516222    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.461800    1.483910   11.406335    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.941658    3.326004   12.453564    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.120242    1.131499   12.478406    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728031    2.939475   13.297101    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897499    0.745822   13.268451    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391324    2.564012   14.102177    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.623847    0.368418   14.092875    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.066189    2.178124   14.981398    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300096    0.006279   14.968674    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798423    1.828974   15.762916    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.599066    4.028620   15.750940    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514705    1.455765   16.545343    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.337049    3.683013   16.714447    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.185742    1.080307   17.494330    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.028617    3.271623   17.438194    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888037    0.751978   18.182275    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678889    2.949952   18.174255    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555954    0.388532   18.911742    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.252596    2.501149   18.953794    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.910840    4.374631   10.026293    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686177    6.590781   10.046386    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179414    8.443349   10.788031    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.402965    6.192070   10.665381    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836901    8.077992   11.460149    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.065018    5.896668   11.462766    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.533171    7.718770   12.459716    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.763360    5.523169   12.468501    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.239561    7.330779   13.260952    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481364    5.107807   13.285499    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.980413    6.940995   14.118715    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161117    4.745239   14.118392    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.712741    6.573963   14.979431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894281    4.371367   14.991344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376340    6.242404   15.779881    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173536    8.426929   15.793370    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099488    5.827952   16.662462    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905776    8.039818   16.555189    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770283    5.494200   17.469102    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579520    7.691984   17.482793    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.445134    5.143046   18.183339    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274425    7.314999   18.174239    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988009    7.072270   18.909648    ( 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 17:38:37  -134.673046  -2.25
iter:   2 17:39:43  -139.505425  -2.16  -2.23
iter:   3 17:40:49  -134.279874  -2.50  -1.94
iter:   4 17:41:55  -133.735734  -3.27  -2.39
iter:   5 17:43:00  -133.639952  -3.88  -2.75
iter:   6 17:44:06  -133.637507c -4.48  -3.09
iter:   7 17:45:12  -133.631736c -4.62  -3.17
iter:   8 17:46:18  -133.629891c -4.69  -3.34
iter:   9 17:47:25  -133.628983c -5.18  -3.50
iter:  10 17:48:32  -133.629049c -5.46  -3.56
iter:  11 17:49:38  -133.628853c -5.47  -3.69
iter:  12 17:50:45  -133.628328c -5.43  -3.51
iter:  13 17:51:51  -133.628004c -6.21  -3.85
iter:  14 17:52:58  -133.628008c -6.37  -4.02c
iter:  15 17:54:04  -133.627893c -6.18  -4.05c
iter:  16 17:55:11  -133.627955c -6.48  -4.28c
iter:  17 17:56:17  -133.627837c -7.01  -4.40c
iter:  18 17:57:23  -133.628066c -7.16  -4.44c
iter:  19 17:58:30  -133.627954c -7.24  -4.34c
iter:  20 17:59:37  -133.627963c -7.39  -4.53c
iter:  21 18:00:43  -133.627972c -7.60c -4.66c

Converged after 21 iterations.

Dipole moment: (-153.407784, 0.781888, 0.090858) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -230.410629
Potential:      +33.674911
External:        +0.000000
XC:             +67.754167
Entropy (-ST):   -2.484465
Local:           -3.404189
--------------------------
Free energy:   -134.870204
Extrapolated:  -133.627972

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44913    1.48647
  0   350     -0.43919    1.44761
  0   351     -0.41638    1.35195
  0   352     -0.39882    1.27281

  1   349     -0.39157    1.23893
  1   350     -0.37869    1.17733
  1   351     -0.35960    1.08358
  1   352     -0.32917    0.93172


Fermi level: -0.34284

No gap

Forces in eV/Ang:
  0 Pd   -0.01445    0.01415   -0.02428
  1 Pd   -0.02577    0.03436    0.01047
  2 Pd    0.00484   -0.00632    0.02291
  3 Pd   -0.00296    0.00480    0.03367
  4 Pd    0.01320   -0.01943    0.03709
  5 Au    0.01898    0.00523    0.00849
  6 Au   -0.00577   -0.02193    0.03131
  7 Pd    0.00859   -0.00286    0.01335
  8 Pd   -0.01205    0.01880   -0.03504
  9 Au   -0.04249    0.02341   -0.00204
 10 Pd   -0.00577    0.01176   -0.03500
 11 Au    0.01576    0.00053   -0.07642
 12 Pd    0.01381    0.00555    0.04933
 13 Pd   -0.00773   -0.02646    0.00337
 14 Pd    0.03248   -0.01019   -0.03748
 15 Pd    0.01882    0.00929   -0.02088
 16 Pd   -0.00767   -0.01340   -0.02593
 17 Au   -0.01920   -0.00778   -0.00228
 18 Pd   -0.01045   -0.00906    0.01416
 19 Pd   -0.02859    0.01899    0.01236
 20 Pd   -0.01019   -0.01470   -0.03069
 21 Pd   -0.00213   -0.01248   -0.02595
 22 Pd   -0.03791    0.01479   -0.01546
 23 Pd   -0.00245    0.01652    0.06768
 24 Pd   -0.03769    0.02997    0.00629
 25 Pd   -0.02362    0.00643   -0.00143
 26 Pd    0.00415   -0.01181    0.00632
 27 Au    0.01909   -0.01893    0.02070
 28 Pd    0.02579   -0.00793    0.02131
 29 Pd    0.01519   -0.03699    0.02708
 30 Pd    0.03020   -0.03686   -0.02634
 31 Au    0.02230    0.00773    0.00171
 32 Au   -0.00173   -0.00754   -0.02477
 33 Pd   -0.01687    0.02415   -0.03324
 34 Au   -0.01619    0.01214   -0.05466
 35 Au   -0.01718   -0.00276    0.01091
 36 Pd   -0.00959    0.00065   -0.01428
 37 Pd    0.02578    0.00103    0.02726
 38 Pd    0.03382   -0.03470    0.01809
 39 Pd   -0.00021   -0.02079    0.00316
 40 Pd    0.01622    0.03094   -0.04204
 41 Pd    0.00405    0.02062   -0.04354
 42 Pd    0.00148    0.02976   -0.00038
 43 Pd    0.00356    0.00152   -0.00741
 44 Pd    0.02600   -0.01369    0.02710
 45 Pd    0.01943   -0.00985    0.01816
 46 Pd   -0.01764    0.00470    0.04681

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.339180   -0.036938   10.056122    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080897    2.157098   10.062527    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568240    4.046863   10.799169    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773473    1.849012   10.782198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251241    3.675898   11.517904    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.463541    1.484323   11.401101    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939987    3.325117   12.459793    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.119516    1.132249   12.482894    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726829    2.941291   13.291415    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.891773    0.748264   13.267435    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391282    2.566462   14.096732    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625728    0.368060   14.077852    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.067963    2.178982   14.990771    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.300573    0.001702   14.971611    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803669    1.825985   15.757183    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603833    4.029144   15.748643    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.515661    1.454461   16.538714    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.336382    3.681721   16.718507    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184427    1.079186   17.501301    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.026329    3.272936   17.443430    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886332    0.751255   18.178947    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677336    2.949003   18.171105    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548678    0.391135   18.907754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.247200    2.501354   18.963746    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.907373    4.377797   10.027809    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683901    6.591303   10.046898    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179344    8.442012   10.789226    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405937    6.189029   10.664058    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839165    8.077632   11.458345    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067377    5.892562   11.462108    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.536616    7.714940   12.457305    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.764167    5.524802   12.471219    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.239072    7.329474   13.255105    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479737    5.111726   13.279372    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976687    6.941944   14.109865    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158920    4.745202   14.119485    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.712504    6.573327   14.979836    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.897854    4.371150   14.996970    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382226    6.237353   15.782087    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174681    8.423014   15.793477    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103184    5.830799   16.658303    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907770    8.041583   16.545903    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770189    5.498540   17.472501    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579962    7.692771   17.486292    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.447170    5.141220   18.188582    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276914    7.312959   18.178437    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.985890    7.077601   18.915259    ( 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 18:02:19  -133.817868  -3.07
iter:   2 18:03:25  -137.371760  -2.65  -2.56
iter:   3 18:04:32  -133.724778  -3.09  -2.01
iter:   4 18:05:38  -133.640776  -3.92  -2.82
iter:   5 18:06:45  -133.638461c -4.61  -3.35
iter:   6 18:07:51  -133.636836c -5.26  -3.38
iter:   7 18:08:58  -133.636205c -5.21  -3.60
iter:   8 18:10:04  -133.635992c -5.64  -3.81
iter:   9 18:11:11  -133.636079c -6.03  -3.91
iter:  10 18:12:17  -133.635620c -6.19  -4.00c
iter:  11 18:13:24  -133.635833c -6.42  -4.14c
iter:  12 18:14:30  -133.635701c -6.62  -4.23c
iter:  13 18:15:37  -133.635642c -6.77  -4.26c
iter:  14 18:16:43  -133.635681c -7.13  -4.54c
iter:  15 18:17:50  -133.635622c -7.31  -4.55c
iter:  16 18:18:56  -133.635670c -7.53c -4.59c

Converged after 16 iterations.

Dipole moment: (-153.525341, 1.077310, 0.088595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -231.264796
Potential:      +34.385029
External:        +0.000000
XC:             +67.875112
Entropy (-ST):   -2.482774
Local:           -3.389628
--------------------------
Free energy:   -134.877057
Extrapolated:  -133.635670

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45103    1.48812
  0   350     -0.44007    1.44531
  0   351     -0.41847    1.35468
  0   352     -0.40019    1.27237

  1   349     -0.39328    1.24008
  1   350     -0.38094    1.18116
  1   351     -0.36047    1.08065
  1   352     -0.33086    0.93284


Fermi level: -0.34431

No gap

Forces in eV/Ang:
  0 Pd   -0.00742    0.00745   -0.01389
  1 Pd   -0.01405    0.01953    0.00826
  2 Pd    0.00165   -0.00466   -0.00240
  3 Pd    0.00092    0.00124    0.01265
  4 Pd    0.00266   -0.00798    0.02860
  5 Au    0.01560    0.00027    0.00701
  6 Au    0.00387   -0.00023    0.01747
  7 Pd   -0.00167   -0.01677   -0.00456
  8 Pd   -0.00131    0.01170    0.00000
  9 Au   -0.01595    0.00658    0.01765
 10 Pd   -0.00708   -0.00408   -0.00562
 11 Au    0.01141    0.00529   -0.03018
 12 Pd   -0.00489   -0.00600    0.02801
 13 Pd   -0.00310   -0.00894   -0.01016
 14 Pd    0.01113    0.00957   -0.01893
 15 Pd    0.00324    0.01172   -0.01154
 16 Pd    0.00277   -0.00217    0.01141
 17 Au   -0.01811   -0.01306    0.00725
 18 Pd   -0.02073   -0.00695    0.00255
 19 Pd   -0.00819    0.01824    0.00143
 20 Pd   -0.01009   -0.00201   -0.03091
 21 Pd    0.00272    0.00322   -0.03234
 22 Pd   -0.00824    0.01115   -0.01594
 23 Pd    0.00181    0.00502    0.01463
 24 Pd   -0.02370    0.01143    0.01005
 25 Pd   -0.00423   -0.00022   -0.01027
 26 Pd    0.00707   -0.00051   -0.01325
 27 Au    0.00160   -0.00826   -0.00016
 28 Pd    0.00667    0.00222    0.01378
 29 Pd    0.00285   -0.01802    0.02052
 30 Pd    0.02751   -0.01246   -0.03205
 31 Au    0.00751   -0.01123   -0.01142
 32 Au   -0.00424   -0.00392    0.01488
 33 Pd    0.00054    0.00182    0.00666
 34 Au    0.00387    0.01204   -0.02144
 35 Au   -0.00413   -0.01090    0.01821
 36 Pd    0.00303    0.00726   -0.00952
 37 Pd    0.01140    0.00603    0.00937
 38 Pd   -0.00639   -0.00498    0.01255
 39 Pd   -0.01697   -0.00415   -0.00501
 40 Pd    0.01198    0.02058   -0.01233
 41 Pd   -0.00218    0.00209   -0.00292
 42 Pd    0.00977    0.01650    0.00110
 43 Pd    0.00803   -0.01032   -0.01326
 44 Pd    0.01030   -0.00317    0.01173
 45 Pd    0.00429   -0.00976    0.00461
 46 Pd   -0.00622   -0.01232    0.00039

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.288    29.288   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    119.673   119.673   1.2% |
Hamiltonian:                                19.390     0.112   0.0% |
 Atomic:                                     3.571     2.723   0.0% |
  XC Correction:                             0.848     0.848   0.0% |
 Calculate atomic Hamiltonians:             10.488    10.488   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.144     5.144   0.1% |
LCAO initialization:                       107.578     0.380   0.0% |
 LCAO eigensolver:                           6.165     0.003   0.0% |
  Calculate projections:                     0.055     0.055   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.102     0.102   0.0% |
  Orbital Layouts:                           0.444     0.444   0.0% |
  Potential matrix:                          5.459     5.459   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                              99.698    99.698   1.0% |
 Set positions (LCAO WFS):                   1.335     0.283   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.735     0.735   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.062     0.062   0.0% |
PWDescriptor:                                0.778     0.778   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                9873.800   269.471   2.6% ||
 Davidson:                                8355.075  1546.327  15.2% |-----|
  Apply H:                                 856.688   840.909   8.2% |--|
   HMM T:                                   15.778    15.778   0.2% |
  Subspace diag:                          1414.322     0.042   0.0% |
   calc_h_matrix:                         1051.877   216.145   2.1% ||
    Apply H:                               835.733   819.174   8.0% |--|
     HMM T:                                 16.559    16.559   0.2% |
   diagonalize:                             29.696    29.696   0.3% |
   rotate_psi:                             332.707   332.707   3.3% ||
  calc. matrices:                         3071.246  1368.663  13.4% |----|
   Apply H:                               1702.583  1670.342  16.4% |------|
    HMM T:                                  32.241    32.241   0.3% |
  diagonalize:                             742.968   742.968   7.3% |--|
  rotate_psi:                              723.524   723.524   7.1% |--|
 Density:                                  803.539     0.009   0.0% |
  Atomic density matrices:                   2.001     2.001   0.0% |
  Mix:                                     308.920   308.920   3.0% ||
  Multipole moments:                         0.149     0.149   0.0% |
  Pseudo density:                          492.459   492.452   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              418.597     2.529   0.0% |
  Atomic:                                   52.500    32.444   0.3% |
   XC Correction:                           20.056    20.056   0.2% |
  Calculate atomic Hamiltonians:           246.046   246.046   2.4% ||
  Communicate:                               0.276     0.276   0.0% |
  Poisson:                                   1.207     1.207   0.0% |
  XC 3D grid:                              116.038   116.038   1.1% |
 Orthonormalize:                            27.118     0.003   0.0% |
  calc_s_matrix:                             4.265     4.265   0.0% |
  inverse-cholesky:                          0.658     0.658   0.0% |
  projections:                              15.367    15.367   0.2% |
  rotate_psi_s:                              6.824     6.824   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.778    46.778   0.5% |
-------------------------------------------------------------------
Total:                                             10197.330 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 18:19:16 2023
