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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 17:57:17 2023
Arch:   x86_64
Pid:    77786
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: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.76 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Au     Pd                   
        Pd             Pd             Pd          
                AAu            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                APd    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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     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 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 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 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 18:00:41  -177.819998
iter:   2 18:01:50  -165.991119  -1.31  -1.20
iter:   3 18:02:53  -170.390801  -1.45  -1.27
iter:   4 18:03:55  -178.804866  -0.98  -1.27
iter:   5 18:04:57  -158.665041  -0.66  -1.30
iter:   6 18:05:59  -145.219043  -1.75  -1.70
iter:   7 18:07:01  -139.514652  -1.77  -1.79
iter:   8 18:08:03  -138.887329  -2.50  -1.83
iter:   9 18:09:05  -138.245421  -1.98  -1.91
iter:  10 18:10:07  -138.409840  -2.67  -2.07
iter:  11 18:11:09  -137.848277  -2.92  -2.07
iter:  12 18:12:11  -137.457890  -3.11  -2.18
iter:  13 18:13:13  -137.264058  -2.82  -2.26
iter:  14 18:14:13  -137.261403c -3.16  -2.38
iter:  15 18:15:13  -137.223798c -3.79  -2.45
iter:  16 18:16:13  -137.249137c -3.53  -2.54
iter:  17 18:17:14  -137.172156c -3.51  -2.64
iter:  18 18:18:16  -137.161856c -4.33  -2.98
iter:  19 18:19:17  -137.160171c -4.99  -3.21
iter:  20 18:20:15  -137.158193c -4.82  -3.26
iter:  21 18:21:14  -137.157857c -5.11  -3.43
iter:  22 18:22:16  -137.158838c -5.74  -3.60
iter:  23 18:23:20  -137.158039c -5.86  -3.60
iter:  24 18:24:32  -137.158056c -6.14  -3.71
iter:  25 18:25:49  -137.157978c -6.29  -3.80
iter:  26 18:27:07  -137.157980c -6.12  -3.83
iter:  27 18:28:24  -137.157978c -6.53  -3.92
iter:  28 18:29:42  -137.158019c -6.60  -4.02c
iter:  29 18:31:00  -137.157892c -6.88  -4.14c
iter:  30 18:32:18  -137.158049c -6.86  -4.03c
iter:  31 18:33:35  -137.157958c -6.96  -4.17c
iter:  32 18:34:51  -137.158022c -7.21  -4.32c
iter:  33 18:36:03  -137.157971c -7.32  -4.30c
iter:  34 18:37:14  -137.157981c -7.60c -4.46c

Converged after 34 iterations.

Dipole moment: (-157.110134, -0.115901, -0.005986) |e|*Ang

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

Kinetic:       -225.888181
Potential:      +24.466073
External:        +0.000000
XC:             +69.020168
Entropy (-ST):   -2.627075
Local:           -3.442504
--------------------------
Free energy:   -138.471519
Extrapolated:  -137.157981

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40074    1.50431
  0   358     -0.39741    1.49178
  0   359     -0.36097    1.34188
  0   360     -0.34335    1.26190

  1   357     -0.33401    1.21786
  1   358     -0.32723    1.18536
  1   359     -0.30032    1.05292
  1   360     -0.27580    0.93049


Fermi level: -0.28972

No gap

Forces in eV/Ang:
  0 Pd    0.10067   -0.02377    0.43134
  1 Pd    0.19236   -0.12064    0.39182
  2 Au   -0.03107   -0.28409   -0.38845
  3 Pd   -0.13719   -0.06223    0.12806
  4 Au    0.14972   -0.00010   -0.58575
  5 Pd   -0.09464   -0.18748   -0.20180
  6 Pd    0.11317    0.05730   -0.16125
  7 Pd    0.00864   -0.10239   -0.36262
  8 Pd   -0.08588   -0.20051    0.01753
  9 Pd    0.23365   -0.06216   -0.25321
 10 Pd   -0.11335    0.04264   -0.12122
 11 Pd   -0.20927   -0.04995   -0.15068
 12 Au    0.09793    0.40778   -0.09439
 13 Au   -0.33283   -0.06488   -0.32636
 14 Pd   -0.04918    0.06348   -0.03249
 15 Au   -0.27484    0.05635   -0.06848
 16 Au    0.06945   -0.01628    0.11091
 17 Pd    0.28939    0.04577    0.29419
 18 Pd    0.15330    0.06038    0.67378
 19 Pd    0.07740    0.03841    0.39680
 20 Pd   -0.11216    0.06680    0.01286
 21 Pd   -0.21323    0.17366    0.07222
 22 Au   -0.11904   -0.09333    0.20663
 23 Pd    0.06809    0.20462   -0.25927
 24 Pd   -0.07484   -0.09294    0.37534
 25 Au   -0.04098    0.16683   -0.07943
 26 Pd   -0.03968    0.03901    0.17282
 27 Pd    0.17941    0.23766    0.06766
 28 Pd   -0.14468    0.12033   -0.16135
 29 Pd    0.03732    0.14073   -0.18265
 30 Pd   -0.05140    0.13150   -0.05601
 31 Pd   -0.29296    0.05216    0.19613
 32 Pd    0.15763   -0.11277   -0.39597
 33 Pd    0.02193    0.10706   -0.00254
 34 Pd    0.13110   -0.07940   -0.02900
 35 Pd    0.16496    0.11695    0.05555
 36 Pd   -0.33808    0.03419   -0.19524
 37 Pd   -0.07333    0.17253   -0.12977
 38 Au    0.03665   -0.19005    0.07818
 39 Au    0.43317   -0.03196    0.15281
 40 Pd    0.25210   -0.19160    0.21462
 41 Pd    0.01943   -0.32060   -0.05400
 42 Pd   -0.10236    0.01760    0.31565
 43 Pd    0.01309   -0.23064    0.51925
 44 Pd    0.03771   -0.01149    0.13999
 45 Pd    0.05817   -0.03155    0.15861
 46 Pd   -0.04267    0.04473   -0.48176
 47 Pd   -0.11973   -0.03921   -0.41294

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290953   -0.002377   10.043134    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095308    2.186581   10.039182    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.584999    4.002440   10.780542    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.779201    1.825981   10.832192    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295858    3.664398   11.580198    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.476236    1.447016   11.618593    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.984982    3.303698   12.442035    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179343    1.089083   12.421898    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681926    2.911476   13.279299    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918692    0.726666   13.252226    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371958    2.569350   14.084811    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567179    0.361446   14.081865    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.085865    2.239423   14.906881    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.247603   -0.006488   14.883684    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788002    1.838552   15.732458    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.560623    4.036484   15.728859    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.492645    1.464135   16.566184    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309825    3.668985   16.584512    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193809    1.105360   17.441858    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.981405    3.301809   17.414159    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884111    0.739561   18.195152    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.669190    2.948892   18.201089    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576203    0.357108   19.033916    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.390102    2.585548   18.987326    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.863774    4.387996   10.037534    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662347    6.612618    9.992057    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174511    8.432040   10.836668    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.401234    6.253260   10.826152    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.856791    8.073731   11.622638    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079804    5.877127   11.620508    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558897    7.708408   12.452558    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739555    5.501828   12.477773    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296649    7.317539   13.237949    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487892    5.140878   13.277292    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.986775    6.954436   14.094033    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194975    4.775425   14.102488    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.632636    6.599354   14.896796    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863925    4.414544   14.903342    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.386958    6.210489   15.743525    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.221796    8.424943   15.750988    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101282    5.843893   16.576555    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.873201    8.029638   16.549693    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758615    5.498373   17.406045    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565346    7.672193   17.426405    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489471    5.129023   18.207865    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286702    7.325662   18.209728    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174212    4.768204   18.965076    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961692    6.958455   18.971959    ( 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 18:38:48  -146.908564  -1.34
iter:   2 18:39:49  -183.939153  -1.16  -1.78
iter:   3 18:40:49  -142.420756  -1.66  -1.43
iter:   4 18:41:53  -138.827625  -2.21  -1.97
iter:   5 18:42:58  -138.041087  -2.71  -2.22
iter:   6 18:44:04  -137.719355  -3.35  -2.33
iter:   7 18:45:10  -137.557022  -3.06  -2.51
iter:   8 18:46:17  -137.520385c -4.02  -2.67
iter:   9 18:47:24  -137.495667c -3.62  -2.77
iter:  10 18:48:30  -137.492379c -4.13  -2.93
iter:  11 18:49:35  -137.510043c -4.53  -3.02
iter:  12 18:50:38  -137.488580c -4.72  -2.95
iter:  13 18:51:36  -137.487993c -4.49  -3.15
iter:  14 18:52:39  -137.487670c -4.99  -3.31
iter:  15 18:53:43  -137.486640c -5.29  -3.43
iter:  16 18:54:50  -137.485803c -5.16  -3.58
iter:  17 18:55:55  -137.485283c -5.45  -3.68
iter:  18 18:57:01  -137.487455c -5.67  -3.75
iter:  19 18:58:07  -137.484959c -5.99  -3.55
iter:  20 18:59:13  -137.484946c -6.19  -3.82
iter:  21 19:00:19  -137.484898c -6.26  -3.95
iter:  22 19:01:25  -137.484949c -6.64  -4.06c
iter:  23 19:02:31  -137.484965c -6.62  -4.12c
iter:  24 19:03:41  -137.484916c -6.42  -4.15c
iter:  25 19:04:44  -137.485103c -7.02  -4.36c
iter:  26 19:05:45  -137.484938c -7.17  -4.29c
iter:  27 19:06:46  -137.484957c -7.15  -4.47c
iter:  28 19:07:49  -137.484938c -7.07  -4.70c
iter:  29 19:08:54  -137.484921c -7.73c -4.85c

Converged after 29 iterations.

Dipole moment: (-157.724968, -0.087480, -0.011028) |e|*Ang

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

Kinetic:       -231.843091
Potential:      +29.348522
External:        +0.000000
XC:             +69.786947
Entropy (-ST):   -2.626011
Local:           -3.464294
--------------------------
Free energy:   -138.797926
Extrapolated:  -137.484921

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40957    1.51004
  0   358     -0.39933    1.47117
  0   359     -0.36518    1.32825
  0   360     -0.34729    1.24624

  1   357     -0.34168    1.21972
  1   358     -0.33130    1.16978
  1   359     -0.31041    1.06690
  1   360     -0.28306    0.93034


Fermi level: -0.29701

No gap

Forces in eV/Ang:
  0 Pd    0.04161   -0.02164    0.12803
  1 Pd    0.16364   -0.10104    0.08427
  2 Au    0.01474   -0.02117   -0.13794
  3 Pd   -0.00755   -0.04879   -0.01374
  4 Au   -0.03302    0.07550   -0.26895
  5 Pd   -0.06755   -0.02609   -0.13854
  6 Pd   -0.03461    0.03491    0.04132
  7 Pd    0.01201    0.07141    0.09553
  8 Pd    0.01886    0.00573   -0.06344
  9 Pd   -0.05432   -0.04307    0.03537
 10 Pd    0.00522    0.09502   -0.10812
 11 Pd   -0.12557    0.01893   -0.01388
 12 Au   -0.05713   -0.13754    0.00488
 13 Au    0.17242   -0.01349    0.10365
 14 Pd   -0.00237    0.02960    0.03091
 15 Au   -0.05570    0.03220    0.03005
 16 Au    0.03491   -0.07356    0.03761
 17 Pd    0.03939   -0.06820   -0.06171
 18 Pd    0.09285   -0.08274    0.19010
 19 Pd    0.11874   -0.04706    0.23172
 20 Pd    0.01923    0.07443    0.06736
 21 Pd   -0.06907    0.03986    0.06258
 22 Au   -0.10665    0.01138    0.05826
 23 Pd   -0.04497    0.10538   -0.07888
 24 Pd   -0.01291    0.00104    0.19194
 25 Au   -0.02332    0.00574    0.05430
 26 Pd    0.06291   -0.00992   -0.03570
 27 Pd   -0.00980   -0.00275   -0.02663
 28 Pd   -0.04021   -0.00105   -0.19364
 29 Pd    0.02402    0.05769   -0.15591
 30 Pd   -0.12283   -0.05671   -0.05429
 31 Pd    0.02532    0.01750   -0.07025
 32 Pd    0.07864    0.01001    0.08110
 33 Pd   -0.01023   -0.02595   -0.14734
 34 Pd   -0.08235    0.01260   -0.04545
 35 Pd   -0.01373    0.07466   -0.10323
 36 Pd   -0.01528    0.01347    0.01573
 37 Pd   -0.00928    0.04901    0.02950
 38 Au    0.01267    0.11472    0.00457
 39 Au   -0.16718    0.02629   -0.10909
 40 Pd    0.07620   -0.08839   -0.05472
 41 Pd    0.18987   -0.03370    0.00690
 42 Pd    0.06233   -0.04216    0.21257
 43 Pd    0.05295   -0.08499    0.22603
 44 Pd   -0.05166   -0.02725    0.06726
 45 Pd   -0.01638    0.01899    0.04707
 46 Pd   -0.00978    0.04416   -0.13011
 47 Pd   -0.07327    0.01643   -0.15269

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298077   -0.005467   10.067665    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.118953    2.171941   10.057648    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586089    3.993813   10.755749    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775354    1.818826   10.833304    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295136    3.673399   11.535545    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466148    1.439877   11.597738    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983286    3.309092   12.443498    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180960    1.095400   12.425501    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682330    2.907852   13.272110    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917234    0.720194   13.251005    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370146    2.581597   14.069314    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547711    0.362630   14.076974    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081156    2.231781   14.905435    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.261014   -0.009491   14.889034    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786663    1.843446   15.735446    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.548077    4.041535   15.730971    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498299    1.455013   16.573051    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320738    3.661835   16.583472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208174    1.096791   17.479000    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997227    3.297022   17.450314    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.883995    0.749872   18.203461    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.656374    2.957375   18.210103    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.560929    0.356460   19.045302    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386202    2.602509   18.972352    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860626    4.386124   10.068484    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658685    6.616886    9.996826    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181161    8.431695   10.836124    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403919    6.258037   10.824430    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848888    8.076190   11.596081    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083469    5.887028   11.597993    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543146    7.704470   12.444881    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736283    5.505035   12.473609    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309411    7.316311   13.239115    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.487144    5.140082   13.259668    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.979772    6.954234   14.087991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.196881    4.786840   14.091372    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.623552    6.601694   14.894478    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.861244    4.424094   14.904073    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.389256    6.220087   15.745749    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.211165    8.427392   15.741261    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.115783    5.829237   16.574640    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896260    8.018734   16.549357    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763849    5.493723   17.438174    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571942    7.657105   17.464512    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484120    5.125527   18.218893    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285998    7.327249   18.218747    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.172130    4.774431   18.939213    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950383    6.959573   18.944882    ( 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 19:10:30  -140.680305  -1.87
iter:   2 19:11:29  -157.166361  -1.62  -2.01
iter:   3 19:12:18  -139.446571  -2.08  -1.65
iter:   4 19:13:08  -137.974346  -2.72  -2.19
iter:   5 19:13:58  -137.648944  -3.26  -2.49
iter:   6 19:14:48  -137.656673c -3.82  -2.75
iter:   7 19:15:38  -137.596609c -4.08  -2.77
iter:   8 19:16:28  -137.586752c -4.38  -3.01
iter:   9 19:17:17  -137.583293c -4.36  -3.13
iter:  10 19:18:04  -137.584366c -5.05  -3.27
iter:  11 19:18:59  -137.582767c -5.18  -3.32
iter:  12 19:20:03  -137.582026c -4.98  -3.36
iter:  13 19:21:08  -137.581038c -5.37  -3.54
iter:  14 19:22:14  -137.581875c -5.72  -3.67
iter:  15 19:23:20  -137.581088c -5.85  -3.68
iter:  16 19:24:26  -137.580837c -5.66  -3.88
iter:  17 19:25:56  -137.580662c -6.38  -4.12c
iter:  18 19:27:28  -137.580856c -6.75  -4.14c
iter:  19 19:28:42  -137.580685c -6.77  -4.19c
iter:  20 19:29:57  -137.580837c -6.72  -4.18c
iter:  21 19:31:12  -137.580721c -7.07  -4.39c
iter:  22 19:32:26  -137.580745c -7.36  -4.52c
iter:  23 19:33:38  -137.580732c -7.43c -4.63c

Converged after 23 iterations.

Dipole moment: (-156.663574, -0.077747, -0.014193) |e|*Ang

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

Kinetic:       -234.929614
Potential:      +31.820642
External:        +0.000000
XC:             +70.296276
Entropy (-ST):   -2.614130
Local:           -3.460971
--------------------------
Free energy:   -138.887797
Extrapolated:  -137.580732

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41417    1.50004
  0   358     -0.40254    1.45519
  0   359     -0.36954    1.31514
  0   360     -0.35196    1.23388

  1   357     -0.34981    1.22371
  1   358     -0.33682    1.16120
  1   359     -0.31954    1.07605
  1   360     -0.28928    0.92505


Fermi level: -0.30430

No gap

Forces in eV/Ang:
  0 Pd    0.03972   -0.00968    0.03180
  1 Pd    0.09195   -0.07115   -0.00277
  2 Au    0.00450    0.01311   -0.08362
  3 Pd    0.04525   -0.01148   -0.01363
  4 Au   -0.00633    0.01386   -0.14283
  5 Pd   -0.01746    0.01598   -0.05915
  6 Pd   -0.07176    0.01757    0.13331
  7 Pd   -0.04975    0.05244    0.12249
  8 Pd    0.00537    0.05346   -0.05048
  9 Pd   -0.05618    0.02036    0.02518
 10 Pd   -0.00300    0.01842   -0.05993
 11 Pd    0.04956    0.01844    0.00289
 12 Au   -0.01175    0.00821    0.07810
 13 Au   -0.06417    0.02472    0.06362
 14 Pd   -0.00885   -0.00712    0.03826
 15 Au    0.07504    0.01782    0.01541
 16 Au    0.04275   -0.04173   -0.03256
 17 Pd   -0.02040   -0.04857   -0.16234
 18 Pd    0.01070   -0.03438    0.08800
 19 Pd    0.02053   -0.04379    0.07554
 20 Pd    0.04481   -0.01243    0.00203
 21 Pd    0.04493   -0.03173    0.05908
 22 Au   -0.06044    0.04859    0.01147
 23 Pd   -0.06727    0.03950   -0.01246
 24 Pd    0.01618    0.00046    0.04587
 25 Au   -0.00360   -0.03784    0.00477
 26 Pd    0.02442   -0.03604   -0.04102
 27 Pd   -0.03187   -0.00789   -0.03251
 28 Pd   -0.01563   -0.01519   -0.10544
 29 Pd   -0.01317    0.02604   -0.09084
 30 Pd   -0.04257    0.00598    0.09581
 31 Pd    0.04974    0.00846   -0.01711
 32 Pd   -0.04752    0.01550    0.00670
 33 Pd   -0.01579   -0.00979   -0.06730
 34 Pd   -0.02839    0.02681   -0.04043
 35 Pd   -0.04408   -0.02788   -0.09984
 36 Pd    0.07936    0.01808    0.03350
 37 Pd   -0.01867   -0.04441    0.04510
 38 Au   -0.03399   -0.04958    0.02276
 39 Au    0.04539   -0.00551    0.07637
 40 Pd    0.00529    0.00654   -0.14251
 41 Pd    0.02703    0.03624   -0.01845
 42 Pd    0.06385   -0.02825    0.12356
 43 Pd    0.02960   -0.00110    0.12696
 44 Pd   -0.01505   -0.02040   -0.00172
 45 Pd    0.00242    0.01185   -0.00765
 46 Pd   -0.01547    0.03439   -0.01089
 47 Pd   -0.05329    0.04314   -0.04105

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307451   -0.008282   10.085868    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.143115    2.154955   10.068189    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.586873    3.989630   10.730504    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778968    1.813791   10.832995    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.295333    3.678929   11.492227    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458805    1.437582   11.579237    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973500    3.314246   12.461459    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174641    1.104384   12.440924    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682460    2.912133   13.262277    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910857    0.719936   13.251751    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367959    2.589454   14.053570    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.545075    0.365250   14.074055    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078528    2.233667   14.915044    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.254187   -0.007781   14.897152    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.784427    1.844964   15.741746    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.551188    4.046579   15.733359    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507231    1.445340   16.572190    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324844    3.652547   16.562795    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216798    1.089083   17.512391    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007121    3.289281   17.478999    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889257    0.752818   18.207162    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.655685    2.957849   18.222704    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.545221    0.362219   19.053344    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375763    2.616711   18.962261    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860978    4.384589   10.090708    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.656346    6.614761    9.998661    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186889    8.426817   10.831695    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402127    6.261005   10.819768    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842208    8.076124   11.569141    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083403    5.895936   11.574524    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530401    7.704965   12.454879    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.739325    5.507984   12.471343    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309201    7.316979   13.236878    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484815    5.139368   13.243130    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974184    6.957216   14.079606    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192919    4.788500   14.073345    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.628065    6.605496   14.896501    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856863    4.423186   14.909550    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385695    6.215126   15.750571    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217361    8.427289   15.749618    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.124605    5.822584   16.555689    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909410    8.016584   16.546115    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774018    5.488044   17.471310    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578867    7.648840   17.502376    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480216    5.121148   18.224314    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286597    7.329264   18.222703    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168722    4.782179   18.922976    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937254    6.965760   18.924530    ( 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 19:35:21  -138.693054  -2.08
iter:   2 19:36:32  -140.573955  -2.22  -2.22
iter:   3 19:37:48  -139.442871  -2.54  -2.08
iter:   4 19:39:05  -137.686575  -3.21  -2.16
iter:   5 19:40:21  -137.648276  -3.73  -2.88
iter:   6 19:41:36  -137.638213c -4.21  -2.99
iter:   7 19:42:53  -137.633967c -4.44  -3.14
iter:   8 19:44:09  -137.632490c -4.64  -3.25
iter:   9 19:45:25  -137.637791c -5.04  -3.36
iter:  10 19:46:42  -137.631706c -5.22  -3.30
iter:  11 19:47:58  -137.631083c -5.23  -3.46
iter:  12 19:49:14  -137.630948c -5.42  -3.71
iter:  13 19:50:27  -137.630774c -5.97  -3.80
iter:  14 19:51:39  -137.630594c -6.14  -3.89
iter:  15 19:52:52  -137.631128c -6.07  -3.92
iter:  16 19:54:06  -137.630237c -6.10  -3.90
iter:  17 19:55:23  -137.630402c -6.58  -4.07c
iter:  18 19:56:40  -137.630388c -7.01  -4.34c
iter:  19 19:57:55  -137.630443c -7.07  -4.40c
iter:  20 19:59:10  -137.630457c -7.11  -4.47c
iter:  21 20:00:24  -137.630545c -7.34  -4.58c
iter:  22 20:01:38  -137.630421c -7.63c -4.62c

Converged after 22 iterations.

Dipole moment: (-156.832244, -0.125784, -0.015242) |e|*Ang

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

Kinetic:       -237.859973
Potential:      +34.200967
External:        +0.000000
XC:             +70.785968
Entropy (-ST):   -2.600259
Local:           -3.457254
--------------------------
Free energy:   -138.930550
Extrapolated:  -137.630421

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42007    1.48657
  0   358     -0.40903    1.44334
  0   359     -0.37910    1.31559
  0   360     -0.35811    1.21821

  1   357     -0.35985    1.22648
  1   358     -0.34514    1.15565
  1   359     -0.33009    1.08152
  1   360     -0.29575    0.91022


Fermi level: -0.31375

No gap

Forces in eV/Ang:
  0 Pd    0.01942   -0.00242    0.00135
  1 Pd    0.02952   -0.02809   -0.01364
  2 Au    0.01731    0.01923   -0.04865
  3 Pd    0.04151    0.01963    0.00108
  4 Au    0.01858   -0.03282   -0.06418
  5 Pd    0.01864    0.02519   -0.01725
  6 Pd   -0.04398    0.00118    0.05024
  7 Pd   -0.04543    0.02318    0.05513
  8 Pd   -0.01110    0.04738   -0.00704
  9 Pd   -0.02294    0.03665    0.01713
 10 Pd   -0.01405   -0.00585   -0.05253
 11 Pd    0.02080    0.03441   -0.03180
 12 Au    0.00712   -0.03862    0.10869
 13 Au    0.02157   -0.00099    0.08599
 14 Pd    0.04816    0.01787    0.01024
 15 Au    0.02445   -0.05479   -0.00683
 16 Au   -0.00441    0.01345   -0.00464
 17 Pd   -0.02689   -0.01121   -0.06848
 18 Pd   -0.03749    0.01224    0.01067
 19 Pd   -0.04786    0.00773    0.00191
 20 Pd    0.02280   -0.02784    0.01622
 21 Pd    0.07963   -0.04874    0.02177
 22 Au    0.00178    0.04266   -0.00991
 23 Pd   -0.03117   -0.00365    0.00629
 24 Pd    0.00389   -0.02911   -0.03147
 25 Au    0.02679   -0.02086   -0.01369
 26 Pd   -0.01464   -0.02072   -0.01935
 27 Pd   -0.04137   -0.00919   -0.03792
 28 Pd    0.01484   -0.01037   -0.01333
 29 Pd   -0.02459   -0.01131   -0.02944
 30 Pd    0.00381    0.03004    0.04835
 31 Pd    0.01044    0.00354    0.03785
 32 Pd   -0.09007    0.03184    0.02360
 33 Pd   -0.00233   -0.00733   -0.02776
 34 Pd    0.03071    0.01416   -0.05820
 35 Pd   -0.06180   -0.02105   -0.09201
 36 Pd    0.03106   -0.03663    0.06381
 37 Pd    0.05507   -0.02283    0.04610
 38 Au    0.00596    0.00612   -0.00988
 39 Au   -0.01241   -0.02186    0.04580
 40 Pd   -0.01983    0.00539   -0.09314
 41 Pd    0.01002    0.02215   -0.01508
 42 Pd    0.00664   -0.00179    0.02566
 43 Pd   -0.00494    0.04649    0.05345
 44 Pd    0.02565   -0.00234   -0.00731
 45 Pd   -0.00397   -0.01341   -0.02438
 46 Pd   -0.02092    0.00766   -0.01331
 47 Pd   -0.02189    0.02361    0.01073

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314387   -0.009986   10.096276    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.158567    2.143352   10.073148    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.589626    3.989068   10.711258    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785087    1.813875   10.833580    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.298387    3.677183   11.461910    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.457543    1.438944   11.567645    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964294    3.316910   12.473955    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.166438    1.111018   12.452989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680720    2.919135   13.257298    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906103    0.724029   13.253499    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364700    2.592819   14.038776    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.544038    0.370963   14.067534    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.078392    2.229009   14.933029    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255845   -0.007967   14.911633    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790236    1.848806   15.745475    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.553184    4.041216   15.733212    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510361    1.442968   16.572485    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324607    3.647238   16.547308    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.216521    1.087461   17.531273    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005732    3.287432   17.494195    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893799    0.751335   18.211749    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.664466    2.952704   18.231152    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.538184    0.369725   19.056571    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367748    2.623484   18.957252    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861009    4.379452   10.098390    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658813    6.612185    9.997677    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187361    8.422412   10.828001    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.396577    6.261969   10.812896    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840749    8.075312   11.554827    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080481    5.898846   11.559479    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.524726    7.709268   12.463726    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740462    5.509989   12.476049    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298482    7.321211   13.238487    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483719    5.138320   13.231681    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976266    6.959902   14.067831    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183641    4.787869   14.053328    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.631701    6.601901   14.905309    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.862732    4.421418   14.917525    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.385828    6.215111   15.751212    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.217468    8.424377   15.757946    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.127211    5.818774   16.536894    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.918031    8.016673   16.542748    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778537    5.485449   17.490513    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581244    7.650183   17.528401    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482044    5.118948   18.226837    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286305    7.328107   18.222137    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164280    4.786651   18.911167    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928182    6.971088   18.914883    ( 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 20:03:26  -138.292995  -2.40
iter:   2 20:04:40  -143.714580  -2.29  -2.35
iter:   3 20:05:52  -137.978344  -2.63  -1.92
iter:   4 20:07:02  -137.677332  -3.42  -2.56
iter:   5 20:08:13  -137.664622c -4.01  -2.99
iter:   6 20:09:21  -137.658369c -4.62  -3.10
iter:   7 20:10:30  -137.653182c -4.89  -3.18
iter:   8 20:11:42  -137.651482c -4.83  -3.33
iter:   9 20:12:55  -137.650877c -5.31  -3.52
iter:  10 20:14:07  -137.650443c -5.43  -3.61
iter:  11 20:15:16  -137.650442c -5.61  -3.80
iter:  12 20:16:28  -137.650410c -6.02  -3.77
iter:  13 20:17:52  -137.650229c -6.25  -3.97
iter:  14 20:19:06  -137.650225c -6.29  -4.10c
iter:  15 20:20:14  -137.650173c -6.52  -4.24c
iter:  16 20:21:21  -137.650221c -6.75  -4.34c
iter:  17 20:22:26  -137.650102c -7.12  -4.44c
iter:  18 20:23:28  -137.650223c -7.21  -4.38c
iter:  19 20:24:29  -137.650166c -7.63c -4.52c

Converged after 19 iterations.

Dipole moment: (-157.076149, 0.048110, -0.016162) |e|*Ang

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

Kinetic:       -239.597395
Potential:      +35.593116
External:        +0.000000
XC:             +71.099785
Entropy (-ST):   -2.591538
Local:           -3.449904
--------------------------
Free energy:   -138.945935
Extrapolated:  -137.650166

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42479    1.47886
  0   358     -0.41519    1.44104
  0   359     -0.38742    1.32272
  0   360     -0.36231    1.20614

  1   357     -0.36672    1.22715
  1   358     -0.35112    1.15199
  1   359     -0.33720    1.08336
  1   360     -0.29913    0.89363


Fermi level: -0.32048

No gap

Forces in eV/Ang:
  0 Pd   -0.00099    0.00960   -0.01740
  1 Pd   -0.00801   -0.00595   -0.01314
  2 Au    0.01255    0.01521   -0.00798
  3 Pd    0.02010    0.02062    0.01996
  4 Au    0.00879   -0.02985   -0.02108
  5 Pd    0.02317    0.02300    0.00501
  6 Pd   -0.00439   -0.01410    0.00685
  7 Pd   -0.00328    0.00082    0.01557
  8 Pd   -0.01563    0.02778   -0.00810
  9 Pd   -0.01361    0.01916    0.01490
 10 Pd    0.00315   -0.03006   -0.00796
 11 Pd    0.02650    0.01515   -0.01113
 12 Au    0.02892   -0.00631    0.04564
 13 Au   -0.00900    0.00153    0.05917
 14 Pd    0.00874   -0.02387    0.00449
 15 Au    0.04139   -0.01488    0.00205
 16 Au   -0.00482    0.01318   -0.02057
 17 Pd   -0.03688    0.03109    0.00068
 18 Pd   -0.03597    0.02790   -0.01264
 19 Pd   -0.02218    0.01927   -0.02856
 20 Pd   -0.01862   -0.00585   -0.00708
 21 Pd    0.01381   -0.00477   -0.01302
 22 Au    0.03288    0.00378   -0.00190
 23 Pd    0.02629   -0.01956    0.02862
 24 Pd    0.00496   -0.02777   -0.03404
 25 Au    0.01953   -0.00689    0.00175
 26 Pd   -0.01877   -0.00262    0.02636
 27 Pd   -0.01481   -0.01677   -0.01061
 28 Pd    0.02371   -0.00207    0.03322
 29 Pd   -0.02440   -0.02184    0.01817
 30 Pd    0.01418    0.01868    0.02201
 31 Pd   -0.00336   -0.00928    0.00750
 32 Pd   -0.03919    0.02991    0.00733
 33 Pd   -0.00920   -0.00275    0.00216
 34 Pd    0.00312    0.00965   -0.01995
 35 Pd   -0.00914   -0.02152   -0.02409
 36 Pd    0.01904   -0.01760    0.05083
 37 Pd    0.00158   -0.01580    0.01604
 38 Au   -0.01240   -0.02156   -0.01112
 39 Au    0.03475   -0.00502    0.00323
 40 Pd   -0.01208    0.00772   -0.02871
 41 Pd   -0.02429    0.00577   -0.01604
 42 Pd   -0.02258   -0.00021   -0.02846
 43 Pd   -0.01766    0.03813   -0.00643
 44 Pd    0.01812    0.02003   -0.03237
 45 Pd   -0.01092   -0.01118   -0.01642
 46 Pd   -0.00765   -0.00799   -0.00820
 47 Pd    0.00676   -0.01063    0.01517

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314823   -0.009073   10.094803    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.158969    2.141710   10.071653    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.591352    3.991102   10.708993    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788104    1.816251   10.835647    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.299448    3.673715   11.457372    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460107    1.441883   11.567304    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962732    3.315544   12.476118    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165252    1.111933   12.456422    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678949    2.923183   13.255903    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903793    0.726633   13.255700    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364876    2.589821   14.036540    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.547039    0.373309   14.065827    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.081393    2.227087   14.940033    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.255747   -0.007764   14.920164    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791931    1.846532   15.746372    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.558233    4.038879   15.733512    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.510000    1.444230   16.570153    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320120    3.650053   16.545472    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212308    1.090280   17.530783    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.003021    3.289343   17.492036    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892366    0.750468   18.211475    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.667191    2.951402   18.230453    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.541280    0.371034   19.056383    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.369742    2.621719   18.960254    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861643    4.375989   10.094876    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661292    6.610945    9.997897    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185394    8.421637   10.830267    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.394105    6.259866   10.810914    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843437    8.074828   11.557280    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077453    5.896517   11.560221    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525776    7.711551   12.467017    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.740610    5.509098   12.477084    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292856    7.325115   13.240121    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482579    5.137740   13.230734    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976653    6.961340   14.064449    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181423    4.785325   14.048535    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.634588    6.599490   14.912115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863703    4.419308   14.920302    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.384490    6.213177   15.749897    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.220458    8.423574   15.758802    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125781    5.819470   16.531565    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916298    8.017757   16.540740    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776629    5.485149   17.488845    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579512    7.654861   17.529572    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484183    5.120947   18.223365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284972    7.326789   18.220046    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163045    4.786148   18.909721    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.928188    6.970502   18.916175    ( 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 20:25:50  -137.762188  -3.33
iter:   2 20:26:44  -139.502814  -3.02  -2.74
iter:   3 20:27:39  -137.660456  -3.36  -2.14
iter:   4 20:28:35  -137.658696  -4.48  -3.35
iter:   5 20:29:31  -137.655700c -5.32  -3.42
iter:   6 20:30:25  -137.655887c -5.35  -3.58
iter:   7 20:31:24  -137.654952c -5.46  -3.68
iter:   8 20:32:38  -137.654963c -5.94  -3.88
iter:   9 20:33:51  -137.655080c -6.19  -4.00
iter:  10 20:35:05  -137.654779c -6.42  -4.08c
iter:  11 20:36:19  -137.654784c -6.36  -3.95
iter:  12 20:37:29  -137.654734c -6.97  -4.33c
iter:  13 20:38:41  -137.654761c -7.08  -4.40c
iter:  14 20:39:53  -137.654737c -7.08  -4.58c
iter:  15 20:41:05  -137.654775c -7.46c -4.72c

Converged after 15 iterations.

Dipole moment: (-157.042176, 0.123640, -0.015669) |e|*Ang

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

Kinetic:       -239.886955
Potential:      +35.841745
External:        +0.000000
XC:             +71.119948
Entropy (-ST):   -2.591470
Local:           -3.433778
--------------------------
Free energy:   -138.950510
Extrapolated:  -137.654775

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42549    1.47962
  0   358     -0.41569    1.44101
  0   359     -0.38904    1.32768
  0   360     -0.36293    1.20668

  1   357     -0.36693    1.22576
  1   358     -0.35183    1.15299
  1   359     -0.33726    1.08115
  1   360     -0.29833    0.88717


Fermi level: -0.32099

No gap

Forces in eV/Ang:
  0 Pd   -0.00093    0.00592   -0.00062
  1 Pd    0.00483   -0.01207    0.00138
  2 Au    0.00830    0.00346   -0.00988
  3 Pd    0.00486    0.00241    0.01354
  4 Au   -0.00092   -0.01302   -0.01504
  5 Pd    0.01068    0.01520   -0.00402
  6 Pd   -0.00037   -0.00598   -0.00772
  7 Pd    0.00069   -0.00093    0.00720
  8 Pd   -0.00173    0.00937    0.00542
  9 Pd    0.00772    0.00801    0.00184
 10 Pd    0.01083   -0.00717   -0.00807
 11 Pd    0.00339    0.00204   -0.00447
 12 Au   -0.00401    0.01491    0.01467
 13 Au   -0.00013   -0.00314    0.02322
 14 Pd    0.01831   -0.00437   -0.00018
 15 Au   -0.00427   -0.01655   -0.01127
 16 Au   -0.01633    0.01302    0.00791
 17 Pd   -0.00248    0.00703    0.00249
 18 Pd   -0.00818    0.01494    0.00721
 19 Pd   -0.00223    0.00905   -0.00685
 20 Pd   -0.00712    0.00205    0.00802
 21 Pd   -0.00200    0.00225   -0.00700
 22 Au    0.01392   -0.00463    0.00078
 23 Pd    0.01600   -0.00842    0.01374
 24 Pd    0.00450   -0.01563   -0.00565
 25 Au    0.00735   -0.00016    0.00732
 26 Pd   -0.00222    0.00155    0.02657
 27 Pd    0.00096   -0.00894    0.00004
 28 Pd    0.00436    0.00339    0.01913
 29 Pd   -0.01045   -0.01239    0.00901
 30 Pd    0.00771    0.00595    0.01200
 31 Pd   -0.00759   -0.00298   -0.00118
 32 Pd   -0.01391    0.00267    0.00326
 33 Pd   -0.00155   -0.00488   -0.00484
 34 Pd    0.00643   -0.00226   -0.00929
 35 Pd   -0.00285   -0.01271   -0.00800
 36 Pd   -0.01331   -0.00253    0.01264
 37 Pd    0.00372    0.00057   -0.00069
 38 Au    0.00804    0.00483   -0.01877
 39 Au    0.00976   -0.01379   -0.00257
 40 Pd   -0.00432    0.00132   -0.00541
 41 Pd   -0.00296   -0.00120    0.00094
 42 Pd   -0.00907    0.00081   -0.01768
 43 Pd   -0.01559    0.00944    0.00670
 44 Pd   -0.00593    0.00965   -0.00427
 45 Pd   -0.00457    0.00340   -0.00560
 46 Pd    0.00054   -0.00259   -0.01218
 47 Pd    0.00819   -0.00553   -0.00485

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    29.681    29.681   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.765   126.765   1.3% ||
Hamiltonian:                                19.071     0.129   0.0% |
 Atomic:                                     1.886     0.684   0.0% |
  XC Correction:                             1.201     1.201   0.0% |
 Calculate atomic Hamiltonians:             11.718    11.718   0.1% |
 Communicate:                                0.050     0.050   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.072     0.072   0.0% |
 XC 3D grid:                                 5.215     5.215   0.1% |
LCAO initialization:                       116.244     0.318   0.0% |
 LCAO eigensolver:                           6.280     0.002   0.0% |
  Calculate projections:                     0.051     0.051   0.0% |
  DenseAtomicCorrection:                     0.043     0.043   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.412     0.412   0.0% |
  Potential matrix:                          5.689     5.689   0.1% |
  Sum over cells:                            0.071     0.071   0.0% |
 LCAO to grid:                             107.783   107.783   1.1% |
 Set positions (LCAO WFS):                   1.863     0.831   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.740     0.740   0.0% |
  ST tci:                                    0.231     0.231   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.832     0.832   0.0% |
Redistribute:                                0.044     0.044   0.0% |
SCF-cycle:                                9510.443   355.383   3.6% ||
 Davidson:                                7917.132  1383.085  14.0% |-----|
  Apply H:                                 858.548   842.109   8.5% |--|
   HMM T:                                   16.439    16.439   0.2% |
  Subspace diag:                          1405.997     0.040   0.0% |
   calc_h_matrix:                         1082.839   220.632   2.2% ||
    Apply H:                               862.207   842.783   8.6% |--|
     HMM T:                                 19.424    19.424   0.2% |
   diagonalize:                             22.899    22.899   0.2% |
   rotate_psi:                             300.219   300.219   3.0% ||
  calc. matrices:                         3010.092  1304.751  13.2% |----|
   Apply H:                               1705.340  1672.476  17.0% |------|
    HMM T:                                  32.865    32.865   0.3% |
  diagonalize:                             709.575   709.575   7.2% |--|
  rotate_psi:                              549.836   549.836   5.6% |-|
 Density:                                  795.738     0.007   0.0% |
  Atomic density matrices:                   1.590     1.590   0.0% |
  Mix:                                     302.818   302.818   3.1% ||
  Multipole moments:                         0.101     0.101   0.0% |
  Pseudo density:                          491.221   491.215   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              416.798     2.381   0.0% |
  Atomic:                                   63.556    39.117   0.4% |
   XC Correction:                           24.439    24.439   0.2% |
  Calculate atomic Hamiltonians:           242.786   242.786   2.5% ||
  Communicate:                               0.686     0.686   0.0% |
  Poisson:                                   1.270     1.270   0.0% |
  XC 3D grid:                              106.118   106.118   1.1% |
 Orthonormalize:                            25.392     0.003   0.0% |
  calc_s_matrix:                             4.523     4.523   0.0% |
  inverse-cholesky:                          0.534     0.534   0.0% |
  projections:                              13.812    13.812   0.1% |
  rotate_psi_s:                              6.521     6.521   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      47.995    47.995   0.5% |
-------------------------------------------------------------------
Total:                                              9851.077 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 20:41:28 2023
