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

User:   lacmarco@node027.cluster
Date:   Fri Mar 24 17:57:16 2023
Arch:   x86_64
Pid:    70952
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: 224.25 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     Au      Pd     Pd             
              Pd      Pd     Au                   
        Au             Pd             Pd          
                PPd            PAu                
          Pd             Pd             Pd        
                   Au     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Pd          
                PPd    Au       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 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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 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 18:00:23  -177.230284
iter:   2 18:01:22  -165.181167  -1.33  -1.21
iter:   3 18:02:17  -159.025832  -1.46  -1.27
iter:   4 18:03:12  -187.714522  -0.69  -1.32
iter:   5 18:04:07  -147.269094  -1.03  -1.35
iter:   6 18:05:01  -142.186975  -1.80  -1.79
iter:   7 18:05:56  -141.816660  -2.31  -1.77
iter:   8 18:06:50  -138.878610  -2.02  -1.84
iter:   9 18:07:46  -137.630497  -2.59  -1.92
iter:  10 18:08:54  -137.752809  -2.53  -2.01
iter:  11 18:10:03  -137.361622  -2.68  -2.09
iter:  12 18:11:11  -137.284035  -3.44  -2.22
iter:  13 18:12:19  -137.215180c -3.09  -2.28
iter:  14 18:13:26  -137.071302c -2.96  -2.39
iter:  15 18:14:34  -137.064594c -3.70  -2.65
iter:  16 18:15:39  -137.049702c -4.15  -2.71
iter:  17 18:16:39  -137.033204c -3.92  -2.77
iter:  18 18:17:39  -137.012423c -4.03  -2.87
iter:  19 18:18:38  -137.012713c -4.69  -2.97
iter:  20 18:19:43  -137.011657c -4.50  -3.01
iter:  21 18:20:51  -137.013269c -4.86  -3.16
iter:  22 18:21:52  -137.012061c -5.34  -3.25
iter:  23 18:22:55  -137.011421c -5.04  -3.38
iter:  24 18:23:56  -137.011587c -5.41  -3.68
iter:  25 18:24:59  -137.011222c -6.39  -3.90
iter:  26 18:26:02  -137.011358c -6.29  -4.00
iter:  27 18:27:04  -137.011226c -6.37  -4.11c
iter:  28 18:28:07  -137.011231c -6.93  -4.26c
iter:  29 18:29:09  -137.011198c -7.12  -4.37c
iter:  30 18:30:11  -137.011290c -7.21  -4.33c
iter:  31 18:31:13  -137.011214c -7.51c -4.36c

Converged after 31 iterations.

Dipole moment: (-159.018888, -2.329126, -0.055691) |e|*Ang

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

Kinetic:       -222.365845
Potential:      +21.835588
External:        +0.000000
XC:             +68.299684
Entropy (-ST):   -2.631900
Local:           -3.464691
--------------------------
Free energy:   -138.327164
Extrapolated:  -137.011214

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37979    1.52657
  0   358     -0.36392    1.46684
  0   359     -0.34188    1.37637
  0   360     -0.31975    1.27772

  1   357     -0.31523    1.25670
  1   358     -0.29050    1.13806
  1   359     -0.27234    1.04810
  1   360     -0.25527    0.96280


Fermi level: -0.26271

No gap

Forces in eV/Ang:
  0 Pd    0.00696   -0.17042    0.32956
  1 Pd    0.19807   -0.05714    0.20935
  2 Pd   -0.24090   -0.00595   -0.08994
  3 Pd    0.05701    0.11291    0.00406
  4 Au    0.11986    0.22419   -1.05376
  5 Pd   -0.32867   -0.16392   -0.47474
  6 Pd    0.15541    0.27776   -0.25901
  7 Au   -0.07631   -0.25284   -0.28304
  8 Pd   -0.05859   -0.10911   -0.13826
  9 Au    0.33498   -0.00380   -0.14589
 10 Au   -0.15630   -0.21012    0.50650
 11 Pd    0.04483   -0.17094    0.13392
 12 Pd   -0.11837    0.06606    0.01248
 13 Pd   -0.17192   -0.17348    0.09207
 14 Pd    0.34269    0.07704   -0.08716
 15 Pd   -0.01804    0.06440    0.25178
 16 Pd   -0.03636   -0.19450    0.04550
 17 Pd    0.02089    0.11180    0.02726
 18 Pd   -0.20604   -0.14316    0.26308
 19 Au   -0.06306    0.09463    0.76735
 20 Au    0.07267   -0.01508    0.62072
 21 Pd    0.09075    0.06895   -0.04367
 22 Pd   -0.00166   -0.04784   -0.39330
 23 Au   -0.06046    0.00623    0.00508
 24 Pd    0.10976   -0.05115    0.49805
 25 Pd    0.07108   -0.04694    0.46050
 26 Pd    0.01764   -0.14043   -0.08044
 27 Pd   -0.04387    0.17547   -0.08227
 28 Pd    0.08182   -0.05856   -0.32223
 29 Pd    0.06433    0.15785   -0.27678
 30 Pd   -0.20646    0.04785   -0.13488
 31 Pd   -0.17740    0.09372   -0.27126
 32 Pd    0.05644   -0.22286   -0.08856
 33 Au   -0.16827    0.32111    0.05819
 34 Pd    0.11810   -0.09960   -0.03266
 35 Pd    0.17097    0.21111    0.23920
 36 Pd    0.00793    0.24018    0.00910
 37 Au    0.04305    0.13110   -0.26414
 38 Pd   -0.11919   -0.01791    0.12983
 39 Au   -0.21202   -0.21217   -0.01009
 40 Pd   -0.04651    0.00759    0.18447
 41 Pd    0.35776   -0.14921    0.03027
 42 Pd    0.19505    0.17798    0.35138
 43 Pd    0.01306   -0.08503    0.21135
 44 Pd   -0.04566    0.15128   -0.20268
 45 Pd   -0.10290   -0.20531   -0.00098
 46 Pd   -0.06807    0.21147   -0.31675
 47 Pd   -0.02022   -0.02539   -0.41404

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281582   -0.017042   10.032956    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.095879    2.192931   10.020935    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564016    4.030255   10.810393    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798622    1.843495   10.819793    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.292871    3.686828   11.533398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.452833    1.449372   11.591299    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.989206    3.325744   12.432258    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.170847    1.074038   12.429856    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684654    2.920616   13.263720    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.928825    0.732501   13.262957    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367663    2.544073   14.147583    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.592590    0.349347   14.110325    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.064236    2.205251   14.917568    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.263693   -0.017348   14.925527    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.827190    1.839908   15.726990    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586302    4.037290   15.760884    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.482064    1.446313   16.559643    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.282975    3.675588   16.557819    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.157875    1.085007   17.400787    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967360    3.307431   17.451214    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.902595    0.731374   18.255939    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699589    2.938422   18.189499    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587941    0.361657   18.973922    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.377246    2.565709   19.013761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882234    4.392175   10.049805    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673552    6.591241   10.046050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180243    8.414096   10.811343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378906    6.247042   10.811159    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879440    8.055843   11.606550    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082505    5.878839   11.611095    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543392    7.700042   12.444672    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.751111    5.505985   12.431034    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.286530    7.306531   13.268690    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.468873    5.162283   13.283365    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985475    6.952416   14.093667    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195576    4.784842   14.120853    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667237    6.619953   14.917230    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875563    4.410400   14.889905    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371374    6.227703   15.748690    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.157277    8.406922   15.734697    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071421    5.863812   16.573540    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907034    8.046777   16.558120    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788356    5.514410   17.409617    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.565344    7.686755   17.395614    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481134    5.145299   18.173598    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270596    7.308286   18.193768    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171672    4.784878   18.981578    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971643    6.959837   18.971848    ( 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 18:33:41  -145.717883  -1.30
iter:   2 18:34:54  -149.566962  -1.51  -1.82
iter:   3 18:35:57  -145.814934  -1.75  -1.76
iter:   4 18:37:00  -138.251939  -2.48  -1.82
iter:   5 18:38:04  -137.752338  -2.70  -2.32
iter:   6 18:39:09  -137.642109  -3.29  -2.38
iter:   7 18:40:12  -137.538737c -3.54  -2.45
iter:   8 18:41:15  -137.455732c -3.36  -2.57
iter:   9 18:42:18  -137.413015c -3.86  -2.74
iter:  10 18:43:22  -137.408867c -4.43  -2.96
iter:  11 18:44:26  -137.405444c -4.73  -3.04
iter:  12 18:45:29  -137.410258c -4.55  -3.12
iter:  13 18:46:32  -137.403936c -4.70  -3.17
iter:  14 18:47:34  -137.404438c -5.23  -3.37
iter:  15 18:48:28  -137.404222c -5.30  -3.42
iter:  16 18:49:22  -137.402710c -5.27  -3.51
iter:  17 18:50:16  -137.402728c -5.50  -3.67
iter:  18 18:51:10  -137.402344c -5.69  -3.73
iter:  19 18:52:05  -137.402073c -5.99  -3.83
iter:  20 18:52:59  -137.402224c -6.59  -3.88
iter:  21 18:54:04  -137.401897c -6.24  -3.94
iter:  22 18:55:22  -137.401931c -6.49  -4.04c
iter:  23 18:57:02  -137.401961c -6.81  -4.09c
iter:  24 18:58:20  -137.401938c -6.91  -4.17c
iter:  25 18:59:35  -137.402051c -6.81  -4.24c
iter:  26 19:00:48  -137.402070c -7.00  -4.41c
iter:  27 19:02:00  -137.402037c -7.29  -4.47c
iter:  28 19:03:11  -137.402098c -7.42c -4.46c

Converged after 28 iterations.

Dipole moment: (-157.706972, -1.286777, -0.054410) |e|*Ang

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

Kinetic:       -230.779800
Potential:      +29.072914
External:        +0.000000
XC:             +69.122573
Entropy (-ST):   -2.627509
Local:           -3.504031
--------------------------
Free energy:   -138.715853
Extrapolated:  -137.402098

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38909    1.52432
  0   358     -0.37318    1.46427
  0   359     -0.34712    1.35612
  0   360     -0.32589    1.26014

  1   357     -0.32224    1.24305
  1   358     -0.29590    1.11582
  1   359     -0.28004    1.03703
  1   360     -0.26231    0.94842


Fermi level: -0.27263

No gap

Forces in eV/Ang:
  0 Pd   -0.01827   -0.10968    0.03903
  1 Pd    0.19726   -0.10538    0.02532
  2 Pd    0.00560   -0.00898   -0.00667
  3 Pd    0.01621   -0.03813   -0.10893
  4 Au   -0.12788    0.05417   -0.31382
  5 Pd   -0.07283    0.05047   -0.19056
  6 Pd   -0.14910    0.01777    0.02980
  7 Au   -0.08508    0.14802    0.14498
  8 Pd    0.15024    0.05407   -0.04432
  9 Au   -0.03358   -0.05649   -0.00310
 10 Au    0.01289    0.11050   -0.26191
 11 Pd    0.01250   -0.08293   -0.05947
 12 Pd    0.08408   -0.01513    0.01633
 13 Pd    0.01616   -0.09309   -0.01687
 14 Pd   -0.07562   -0.00818    0.11050
 15 Pd   -0.07163    0.08879    0.02842
 16 Pd    0.03339   -0.08628    0.11394
 17 Pd    0.04724   -0.01972    0.04929
 18 Pd    0.00542   -0.08572    0.16662
 19 Au    0.11572   -0.05988    0.28894
 20 Au   -0.07138    0.01734    0.16424
 21 Pd    0.00909    0.04412    0.00932
 22 Pd    0.04504   -0.03374   -0.16693
 23 Au   -0.03824    0.06505    0.00939
 24 Pd    0.03759   -0.00805    0.11184
 25 Pd    0.04515   -0.02994    0.14016
 26 Pd    0.09828   -0.07130   -0.08271
 27 Pd   -0.01324    0.04418   -0.06500
 28 Pd   -0.04018    0.01984   -0.24896
 29 Pd   -0.02899    0.12435   -0.19066
 30 Pd   -0.12786    0.07121    0.07294
 31 Pd   -0.03078    0.09832    0.02514
 32 Pd    0.07002   -0.02236   -0.04246
 33 Au    0.04117   -0.17395   -0.04207
 34 Pd    0.03127    0.05359   -0.02565
 35 Pd   -0.10397   -0.04717   -0.09867
 36 Pd   -0.01861   -0.00074    0.01322
 37 Au    0.07566   -0.03561    0.16978
 38 Pd   -0.08797   -0.03209    0.00790
 39 Au    0.07261    0.11750    0.05716
 40 Pd    0.12934   -0.02744   -0.03094
 41 Pd   -0.04099   -0.03349   -0.06163
 42 Pd    0.05841   -0.00557    0.16318
 43 Pd    0.06711   -0.04888    0.20518
 44 Pd   -0.02866    0.04132    0.01176
 45 Pd   -0.06607    0.00350    0.05383
 46 Pd   -0.14009    0.14026   -0.04971
 47 Pd   -0.00649   -0.02515   -0.19144

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279571   -0.033960   10.045119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.123828    2.179112   10.028723    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.559179    4.029052   10.807547    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801849    1.841545   10.806949    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280422    3.698381   11.472062    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436677    1.451621   11.557826    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975049    3.334198   12.429881    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159001    1.085841   12.440609    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701157    2.924545   13.255300    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.932489    0.725705   13.259257    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365624    2.552397   14.128048    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595099    0.335594   14.106321    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071517    2.204963   14.919792    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.261686   -0.032366   14.925626    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.826036    1.840696   15.738122    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577384    4.049305   15.770009    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485199    1.431625   16.574214    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289063    3.675800   16.564294    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.153813    1.071557   17.426583    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.979661    3.302481   17.503054    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895778    0.733088   18.289620    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702741    2.945237   18.189609    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593252    0.356556   18.945116    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.371325    2.573577   19.014991    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.889206    4.390051   10.074461    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680537    6.586613   10.073212    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192318    8.402421   10.799683    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376331    6.256296   10.801561    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876537    8.056861   11.569625    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080532    5.897212   11.582132    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.523492    7.709591   12.450253    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743404    5.519800   12.427824    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296135    7.298785   13.261625    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.469919    5.148960   13.279698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991886    6.956505   14.089875    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187133    4.784063   14.114599    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665208    6.625351   14.919008    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.885532    4.409165   14.904034    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358205    6.223484   15.752593    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.161057    8.416030   15.741255    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085718    5.860727   16.574079    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.910337    8.039393   16.551493    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799747    5.517814   17.437021    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573612    7.679008   17.424807    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476688    5.153661   18.170365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.260399    7.304012   18.200139    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153481    4.806364   18.968440    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970411    6.956271   18.939657    ( 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 19:04:58  -140.309929  -1.82
iter:   2 19:06:06  -139.971471  -1.97  -2.03
iter:   3 19:07:14  -141.466433  -2.35  -2.14
iter:   4 19:08:21  -137.639580  -2.89  -1.98
iter:   5 19:09:30  -137.553264  -3.72  -2.70
iter:   6 19:10:35  -137.548263c -3.87  -2.86
iter:   7 19:11:34  -137.543615c -4.16  -2.89
iter:   8 19:12:34  -137.527161c -4.26  -2.97
iter:   9 19:13:42  -137.524721c -4.53  -3.16
iter:  10 19:14:53  -137.523795c -5.06  -3.29
iter:  11 19:16:03  -137.523325c -4.87  -3.40
iter:  12 19:17:13  -137.530891c -5.17  -3.56
iter:  13 19:18:23  -137.523485c -5.46  -3.29
iter:  14 19:19:34  -137.523029c -5.98  -3.72
iter:  15 19:20:44  -137.523142c -5.59  -3.79
iter:  16 19:21:53  -137.522831c -5.96  -3.92
iter:  17 19:23:04  -137.522772c -6.50  -4.05c
iter:  18 19:24:14  -137.523466c -6.37  -4.11c
iter:  19 19:25:24  -137.522672c -6.64  -3.85
iter:  20 19:26:29  -137.522579c -6.72  -4.27c
iter:  21 19:27:33  -137.522662c -7.36  -4.43c
iter:  22 19:28:38  -137.522623c -7.23  -4.51c
iter:  23 19:29:42  -137.522677c -7.30  -4.58c
iter:  24 19:30:47  -137.522729c -7.54c -4.79c

Converged after 24 iterations.

Dipole moment: (-156.294760, 0.152487, -0.053388) |e|*Ang

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

Kinetic:       -234.749850
Potential:      +32.256275
External:        +0.000000
XC:             +69.734161
Entropy (-ST):   -2.616225
Local:           -3.455203
--------------------------
Free energy:   -138.830842
Extrapolated:  -137.522729

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39513    1.51791
  0   358     -0.37894    1.45623
  0   359     -0.35169    1.34193
  0   360     -0.33337    1.25864

  1   357     -0.32869    1.23669
  1   358     -0.30052    1.10011
  1   359     -0.28452    1.02041
  1   360     -0.27015    0.94863


Fermi level: -0.28044

No gap

Forces in eV/Ang:
  0 Pd    0.02366   -0.01971    0.03994
  1 Pd    0.10987   -0.11860    0.02402
  2 Pd    0.01501    0.00810   -0.02637
  3 Pd   -0.01274   -0.04073   -0.03625
  4 Au   -0.02057   -0.00751   -0.19761
  5 Pd    0.01101    0.02846   -0.11330
  6 Pd   -0.08534    0.01171    0.12212
  7 Au   -0.02328    0.06955    0.03502
  8 Pd   -0.05179   -0.01611    0.00501
  9 Au   -0.02397    0.04366   -0.03592
 10 Au    0.02053   -0.00574   -0.05352
 11 Pd   -0.01331    0.08160   -0.05767
 12 Pd    0.02441    0.02363    0.09268
 13 Pd    0.04301    0.02894    0.03057
 14 Pd   -0.02674   -0.02791    0.05926
 15 Pd    0.02871   -0.03602   -0.02494
 16 Pd    0.08385    0.03290   -0.11108
 17 Pd    0.04564   -0.09045   -0.03908
 18 Pd    0.03107   -0.01350    0.07963
 19 Au    0.00013   -0.01993    0.12949
 20 Au   -0.04315   -0.01305    0.07312
 21 Pd    0.02672   -0.00574    0.04703
 22 Pd    0.00371   -0.01797   -0.02748
 23 Au   -0.01619    0.07259    0.01909
 24 Pd    0.00923   -0.00489    0.00197
 25 Pd    0.03711   -0.03045   -0.00524
 26 Pd   -0.00110    0.03551   -0.03402
 27 Pd   -0.01391    0.01876   -0.00223
 28 Pd   -0.06024    0.05958   -0.15079
 29 Pd   -0.03162    0.00713   -0.09420
 30 Pd    0.01760    0.02036    0.10284
 31 Pd   -0.03292    0.00611    0.16472
 32 Pd   -0.01437    0.02611   -0.01365
 33 Au    0.01960    0.00849   -0.07223
 34 Pd   -0.02868   -0.02233   -0.04245
 35 Pd    0.00739   -0.03704   -0.08401
 36 Pd    0.00597   -0.07366    0.03504
 37 Au   -0.02596   -0.04660    0.09000
 38 Pd    0.04539    0.00895   -0.03449
 39 Au    0.03050    0.02500    0.07030
 40 Pd    0.03564   -0.05779   -0.13564
 41 Pd   -0.05628    0.01368   -0.07881
 42 Pd    0.01432   -0.02087    0.08220
 43 Pd    0.02438   -0.01675    0.09259
 44 Pd   -0.00785   -0.02462    0.08199
 45 Pd    0.00093    0.05888    0.00291
 46 Pd   -0.10657    0.06855    0.01844
 47 Pd   -0.01870    0.00854   -0.05082

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282294   -0.045428   10.059251    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.153240    2.155574   10.037527    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556961    4.029691   10.801616    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801871    1.835946   10.796490    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.273601    3.704244   11.407561    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428399    1.455024   11.522852    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958416    3.342170   12.444156    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150023    1.098215   12.447194    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699649    2.922660   13.251215    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.933882    0.729311   13.251011    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366209    2.552775   14.117486    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.594622    0.340235   14.097626    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076825    2.208981   14.934390    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.265416   -0.035972   14.931083    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825155    1.837714   15.750409    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577796    4.049547   15.772619    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498373    1.428517   16.564306    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298420    3.663784   16.561469    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.154615    1.062680   17.451360    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.984010    3.298527   17.550814    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887445    0.731717   18.320287    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.708855    2.947856   18.196093    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595926    0.351374   18.925427    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.365942    2.587450   19.018336    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894496    4.387953   10.089808    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689521    6.579803   10.088133    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197219    8.401465   10.789165    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372804    6.264578   10.796512    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867378    8.065399   11.529323    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075761    5.907298   11.553800    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515914    7.716922   12.466190    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.733656    5.527239   12.447874    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298491    7.297200   13.255866    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.471493    5.148096   13.268232    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991485    6.953872   14.081791    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186548    4.780481   14.102213    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665344    6.619201   14.924950    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886202    4.403181   14.920228    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358309    6.222905   15.750448    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.164886    8.421206   15.754098    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096242    5.851095   16.556321    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907087    8.036885   16.537583    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808442    5.517952   17.463728    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580659    7.672554   17.452329    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473274    5.154983   18.178993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255360    7.308808   18.203132    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.129826    4.827250   18.962592    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966968    6.955820   18.914970    ( 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 19:32:23  -138.816507  -2.02
iter:   2 19:33:27  -138.304975  -2.27  -2.18
iter:   3 19:34:32  -137.739251  -3.09  -2.39
iter:   4 19:35:36  -137.746663  -3.56  -2.60
iter:   5 19:36:41  -137.602508c -4.02  -2.60
iter:   6 19:37:46  -137.592806c -4.16  -3.00
iter:   7 19:38:50  -137.590030c -4.49  -3.13
iter:   8 19:39:54  -137.588073c -4.59  -3.23
iter:   9 19:40:59  -137.587251c -5.05  -3.36
iter:  10 19:42:03  -137.586662c -4.91  -3.47
iter:  11 19:43:08  -137.586615c -5.42  -3.68
iter:  12 19:44:13  -137.587111c -5.69  -3.63
iter:  13 19:45:17  -137.586145c -6.01  -3.75
iter:  14 19:46:22  -137.586305c -5.79  -3.88
iter:  15 19:47:27  -137.586147c -6.17  -4.03c
iter:  16 19:48:32  -137.586165c -6.53  -4.12c
iter:  17 19:49:36  -137.586044c -6.63  -4.18c
iter:  18 19:50:41  -137.586312c -6.84  -4.28c
iter:  19 19:51:45  -137.585931c -6.82  -4.14c
iter:  20 19:52:43  -137.586027c -7.29  -4.42c
iter:  21 19:53:38  -137.585998c -7.39  -4.52c
iter:  22 19:54:33  -137.586034c -7.53c -4.63c

Converged after 22 iterations.

Dipole moment: (-155.122454, 1.051799, -0.051170) |e|*Ang

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

Kinetic:       -238.329844
Potential:      +35.120128
External:        +0.000000
XC:             +70.381110
Entropy (-ST):   -2.601265
Local:           -3.456796
--------------------------
Free energy:   -138.886667
Extrapolated:  -137.586034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40520    1.51519
  0   358     -0.38746    1.44710
  0   359     -0.35784    1.32121
  0   360     -0.34486    1.26182

  1   357     -0.33802    1.22972
  1   358     -0.31000    1.09351
  1   359     -0.29178    1.00268
  1   360     -0.28269    0.95726


Fermi level: -0.29124

No gap

Forces in eV/Ang:
  0 Pd    0.02339    0.03642    0.00900
  1 Pd    0.01497   -0.05148    0.00323
  2 Pd   -0.00943    0.01138   -0.00276
  3 Pd    0.00579    0.01616    0.00299
  4 Au    0.04424   -0.05420   -0.08098
  5 Pd    0.05507    0.01827   -0.02109
  6 Pd   -0.03107   -0.00439    0.05467
  7 Au    0.01502    0.02972    0.01105
  8 Pd   -0.06661    0.01045    0.00968
  9 Au   -0.06100    0.01367    0.01762
 10 Au    0.01243    0.02444   -0.06311
 11 Pd   -0.02941    0.05484   -0.05778
 12 Pd    0.00402   -0.02020    0.08423
 13 Pd    0.04407    0.04696    0.05311
 14 Pd   -0.00850   -0.02281    0.04684
 15 Pd    0.06317   -0.05271   -0.03806
 16 Pd    0.04205    0.03668   -0.06820
 17 Pd    0.01831   -0.03209   -0.02308
 18 Pd    0.01291    0.03653    0.03975
 19 Au   -0.04115    0.02909    0.04461
 20 Au    0.00899    0.00578    0.01826
 21 Pd    0.00751   -0.05274    0.03174
 22 Pd   -0.01470    0.01620    0.00781
 23 Au    0.00015    0.01530   -0.00488
 24 Pd   -0.00748   -0.00772    0.00067
 25 Pd   -0.00200   -0.01949   -0.01353
 26 Pd   -0.05306    0.03666    0.00570
 27 Pd    0.00747   -0.01359    0.01422
 28 Pd    0.00328    0.00660   -0.03005
 29 Pd   -0.01183   -0.04625   -0.02341
 30 Pd    0.02140    0.00815    0.04878
 31 Pd   -0.00965   -0.02254    0.07898
 32 Pd   -0.01116    0.07921    0.01282
 33 Au    0.01813   -0.00715   -0.04156
 34 Pd   -0.05070    0.02353   -0.06021
 35 Pd   -0.01552   -0.02433   -0.08139
 36 Pd    0.01436   -0.03641    0.06877
 37 Au   -0.00904   -0.05324    0.08572
 38 Pd    0.07111   -0.01802   -0.01388
 39 Au    0.01980   -0.00598   -0.00627
 40 Pd   -0.04284   -0.05414   -0.06270
 41 Pd    0.00087    0.03118   -0.04698
 42 Pd   -0.01696   -0.03100   -0.00446
 43 Pd   -0.02316    0.00725   -0.02325
 44 Pd    0.01269   -0.02752    0.03705
 45 Pd    0.03091    0.03747   -0.02029
 46 Pd   -0.02688    0.02099    0.01104
 47 Pd   -0.03089    0.00577    0.01799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285868   -0.045830   10.066170    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166510    2.140952   10.041547    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.553950    4.031222   10.799284    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803267    1.836852   10.792647    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.276585    3.700234   11.370530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431090    1.458320   11.506093    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948572    3.345184   12.454088    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148163    1.106359   12.451221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692395    2.924030   13.250107    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.926983    0.731018   13.250732    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367443    2.557035   14.104520    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.590905    0.346510   14.087341    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079417    2.207194   14.949715    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271716   -0.032855   14.939873    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824308    1.834154   15.761141    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585283    4.044206   15.769801    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.507573    1.430331   16.554849    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304018    3.656870   16.558640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.155567    1.063446   17.466820    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980985    3.301118   17.577027    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885941    0.732425   18.336001    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711933    2.942298   18.201886    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.595278    0.351590   18.916995    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.363745    2.593891   19.018613    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.895912    4.385991   10.098028    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692459    6.574783   10.094583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.192804    8.404317   10.785685    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372568    6.266299   10.795754    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865488    8.068285   11.509919    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.072880    5.906214   11.539299    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.513808    7.721216   12.477108    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728609    5.528032   12.462336    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299009    7.306205   13.255110    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.474168    5.145609   13.259455    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.985563    6.956924   14.071000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183377    4.776616   14.087707    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.667079    6.614048   14.936094    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.886654    4.394542   14.937305    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.365994    6.219625   15.748878    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.168618    8.422460   15.757095    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.094716    5.840976   16.544063    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907683    8.039239   16.527007    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810145    5.514558   17.473927    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580300    7.670778   17.460091    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473507    5.153014   18.185193    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.256783    7.314037   18.201940    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.117917    4.838492   18.960213    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961690    6.955941   18.906271    ( 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 19:55:53  -137.952661  -2.48
iter:   2 19:56:48  -138.744102  -2.75  -2.49
iter:   3 19:57:42  -138.386189  -2.97  -2.25
iter:   4 19:58:36  -137.617700  -3.67  -2.31
iter:   5 19:59:30  -137.615671  -4.40  -3.19
iter:   6 20:00:25  -137.612146c -4.81  -3.23
iter:   7 20:01:20  -137.610352c -4.90  -3.33
iter:   8 20:02:31  -137.609471c -5.03  -3.47
iter:   9 20:03:46  -137.609449c -5.44  -3.59
iter:  10 20:05:01  -137.610288c -5.57  -3.59
iter:  11 20:06:16  -137.609376c -5.58  -3.61
iter:  12 20:07:29  -137.608522c -6.00  -3.94
iter:  13 20:08:41  -137.608794c -6.27  -3.94
iter:  14 20:09:53  -137.608758c -6.46  -4.10c
iter:  15 20:11:05  -137.608684c -6.68  -4.23c
iter:  16 20:12:16  -137.608833c -6.71  -4.24c
iter:  17 20:13:25  -137.608700c -6.92  -4.28c
iter:  18 20:14:34  -137.608574c -7.15  -4.51c
iter:  19 20:15:42  -137.608682c -7.46c -4.59c

Converged after 19 iterations.

Dipole moment: (-155.148085, 1.144377, -0.048504) |e|*Ang

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

Kinetic:       -240.158488
Potential:      +36.594914
External:        +0.000000
XC:             +70.698748
Entropy (-ST):   -2.593454
Local:           -3.447129
--------------------------
Free energy:   -138.905409
Extrapolated:  -137.608682

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41314    1.51754
  0   358     -0.39359    1.44239
  0   359     -0.36363    1.31441
  0   360     -0.35248    1.26331

  1   357     -0.34376    1.22231
  1   358     -0.31703    1.09216
  1   359     -0.29689    0.99170
  1   360     -0.29152    0.96490


Fermi level: -0.29855

No gap

Forces in eV/Ang:
  0 Pd    0.00540    0.03030   -0.01546
  1 Pd   -0.01609    0.00178   -0.03873
  2 Pd    0.00560    0.00287   -0.00115
  3 Pd    0.01956    0.01519    0.02648
  4 Au    0.03034   -0.03734   -0.04105
  5 Pd    0.03744    0.01373    0.00781
  6 Pd    0.01071   -0.01254    0.01809
  7 Au    0.01024    0.00535    0.01383
  8 Pd   -0.04831    0.00431    0.01060
  9 Au   -0.01980    0.03332    0.00371
 10 Au    0.00506    0.00427   -0.04286
 11 Pd   -0.00895    0.02651   -0.03057
 12 Pd   -0.01440   -0.01071    0.04777
 13 Pd    0.00311    0.02991    0.02885
 14 Pd    0.00583   -0.01049    0.02833
 15 Pd    0.04742   -0.03547   -0.01294
 16 Pd    0.01088    0.02432   -0.03569
 17 Pd   -0.00567   -0.00285   -0.01888
 18 Pd    0.00974    0.02962    0.02481
 19 Au   -0.02276    0.01830    0.01991
 20 Au    0.00861    0.01173   -0.00738
 21 Pd   -0.00972   -0.02833    0.00313
 22 Pd   -0.00825    0.01419    0.01518
 23 Au    0.01008   -0.01484   -0.00204
 24 Pd   -0.01821   -0.00614   -0.01086
 25 Pd   -0.01056   -0.00046   -0.01258
 26 Pd   -0.02295   -0.00492    0.01738
 27 Pd    0.00884   -0.02112    0.00988
 28 Pd    0.00829   -0.00695    0.01638
 29 Pd   -0.00653   -0.02874   -0.00100
 30 Pd    0.02306   -0.00987    0.01470
 31 Pd    0.00033   -0.01969    0.03544
 32 Pd   -0.03606    0.02641    0.00619
 33 Au    0.00936    0.02338   -0.01659
 34 Pd   -0.01166   -0.01768   -0.02642
 35 Pd    0.00263   -0.00175   -0.05141
 36 Pd    0.01920   -0.00878    0.02185
 37 Au   -0.01571   -0.00763    0.02806
 38 Pd    0.03451   -0.01937   -0.01368
 39 Au    0.01507   -0.02077    0.01398
 40 Pd   -0.03597   -0.00050   -0.01776
 41 Pd    0.00079    0.00482   -0.00487
 42 Pd   -0.02005   -0.02469   -0.02171
 43 Pd   -0.01091    0.00576   -0.04606
 44 Pd   -0.00297   -0.00408   -0.01435
 45 Pd    0.01167    0.02343   -0.02474
 46 Pd    0.00845    0.00287    0.02334
 47 Pd   -0.01725    0.00028    0.01532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287373   -0.042646   10.066148    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.169123    2.136742   10.037373    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.554073    4.031921   10.798382    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806397    1.838763   10.794621    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280546    3.694642   11.353038    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.436239    1.461335   11.501425    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.946634    3.344425   12.459397    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148439    1.110045   12.455020    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684815    2.925134   13.250991    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.922637    0.735913   13.250870    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368506    2.559112   14.094015    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588923    0.351292   14.080264    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078566    2.205389   14.960254    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273684   -0.028613   14.945870    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.824516    1.831781   15.768397    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.593156    4.038574   15.767636    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511683    1.433573   16.548080    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.304975    3.654477   16.555542    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.157203    1.066999   17.475313    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.977925    3.303765   17.588545    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886151    0.734263   18.340208    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711474    2.937486   18.203819    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.594319    0.353263   18.915787    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.364310    2.593995   19.018560    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894031    4.384600   10.099345    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692152    6.573268   10.095425    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189358    8.403806   10.786588    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373563    6.264216   10.796461    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.865704    8.068331   11.505400    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.071030    5.902968   11.534100    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515675    7.721359   12.482426    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727088    5.526214   12.471223    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294482    7.311612   13.255388    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.476321    5.147444   13.254646    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.982843    6.955240   14.064609    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182525    4.775183   14.076470    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670052    6.611500   14.941767    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.884950    4.391267   14.946294    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371992    6.216029   15.746579    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.172045    8.420608   15.760476    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090408    5.838309   16.538186    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907566    8.040138   16.523288    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808299    5.510348   17.474829    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579308    7.670725   17.457311    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.472858    5.152293   18.184845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.258188    7.318628   18.198601    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.115020    4.842737   18.962544    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958005    6.955858   18.904709    ( 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 20:17:25  -137.680178  -2.99
iter:   2 20:18:30  -138.063564  -3.41  -2.85
iter:   3 20:19:38  -137.682534  -3.66  -2.42
iter:   4 20:20:45  -137.618384  -4.58  -2.81
iter:   5 20:21:53  -137.617224c -5.06  -3.44
iter:   6 20:23:00  -137.615965c -5.17  -3.52
iter:   7 20:24:11  -137.615996c -5.39  -3.64
iter:   8 20:25:23  -137.615645c -5.81  -3.77
iter:   9 20:26:34  -137.615549c -5.98  -3.84
iter:  10 20:27:45  -137.617041c -5.98  -3.89
iter:  11 20:28:57  -137.615517c -6.21  -3.72
iter:  12 20:30:08  -137.615459c -6.66  -4.15c
iter:  13 20:31:19  -137.615569c -6.88  -4.26c
iter:  14 20:32:31  -137.615469c -7.04  -4.32c
iter:  15 20:33:42  -137.615441c -7.09  -4.42c
iter:  16 20:34:54  -137.615603c -7.19  -4.46c
iter:  17 20:35:56  -137.615457c -7.57c -4.44c

Converged after 17 iterations.

Dipole moment: (-155.424322, 0.989580, -0.049167) |e|*Ang

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

Kinetic:       -241.181682
Potential:      +37.458478
External:        +0.000000
XC:             +70.851144
Entropy (-ST):   -2.591010
Local:           -3.447893
--------------------------
Free energy:   -138.910962
Extrapolated:  -137.615457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41551    1.51954
  0   358     -0.39467    1.43942
  0   359     -0.36547    1.31451
  0   360     -0.35389    1.26143

  1   357     -0.34438    1.21661
  1   358     -0.31891    1.09246
  1   359     -0.29793    0.98784
  1   360     -0.29387    0.96755


Fermi level: -0.30036

No gap

Forces in eV/Ang:
  0 Pd    0.00048    0.00477    0.00554
  1 Pd    0.00287   -0.00069   -0.02366
  2 Pd   -0.00088    0.00920    0.00426
  3 Pd    0.00881    0.00598    0.02225
  4 Au    0.01136   -0.00645   -0.01304
  5 Pd    0.01208   -0.00363    0.01770
  6 Pd    0.00999   -0.00266   -0.00770
  7 Au    0.01273   -0.01579   -0.01420
  8 Pd   -0.00341    0.01867    0.02045
  9 Au    0.00405   -0.01152    0.02080
 10 Au   -0.00984    0.00918   -0.02085
 11 Pd   -0.00654   -0.00941   -0.00810
 12 Pd   -0.00937   -0.00261    0.03449
 13 Pd   -0.00719    0.00632    0.01650
 14 Pd    0.00389   -0.00561    0.00880
 15 Pd    0.00939   -0.01393   -0.01410
 16 Pd   -0.00632    0.00044   -0.01019
 17 Pd   -0.00474    0.00987   -0.00606
 18 Pd    0.00563    0.01385    0.01637
 19 Au   -0.00965    0.01413    0.00567
 20 Au    0.00978    0.00244   -0.00574
 21 Pd   -0.00001   -0.00344   -0.00219
 22 Pd   -0.00074    0.00204   -0.00284
 23 Au    0.00159   -0.01040   -0.00123
 24 Pd   -0.00358   -0.00133    0.00692
 25 Pd   -0.00965    0.00432    0.01546
 26 Pd   -0.00434   -0.00481    0.02662
 27 Pd   -0.00653   -0.00842   -0.00326
 28 Pd    0.01001   -0.00722    0.03982
 29 Pd    0.00127   -0.01414    0.01074
 30 Pd    0.00146    0.00183   -0.00977
 31 Pd    0.00721   -0.00762   -0.00084
 32 Pd   -0.01131    0.01521    0.01484
 33 Au   -0.00781   -0.00126   -0.00025
 34 Pd    0.00346    0.00435   -0.00826
 35 Pd    0.00894   -0.00051   -0.02920
 36 Pd    0.00518    0.00551    0.00144
 37 Au   -0.00207    0.00502    0.01141
 38 Pd    0.00463   -0.00513   -0.01492
 39 Au    0.00717   -0.00426   -0.01121
 40 Pd   -0.01543    0.00572    0.00820
 41 Pd    0.01579   -0.00868    0.00529
 42 Pd   -0.01019   -0.00662   -0.02132
 43 Pd   -0.01233    0.00121   -0.04046
 44 Pd   -0.00521    0.00088   -0.02519
 45 Pd   -0.00685    0.00183   -0.00894
 46 Pd   -0.00049    0.00595    0.01032
 47 Pd   -0.00423    0.00498   -0.00238

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.847    38.847   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.613   117.613   1.2% |
Hamiltonian:                                22.102     0.102   0.0% |
 Atomic:                                     5.746     4.782   0.1% |
  XC Correction:                             0.964     0.964   0.0% |
 Calculate atomic Hamiltonians:             11.417    11.417   0.1% |
 Communicate:                                0.012     0.012   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.050     0.050   0.0% |
 XC 3D grid:                                 4.772     4.772   0.1% |
LCAO initialization:                       111.643     0.312   0.0% |
 LCAO eigensolver:                           6.698     0.002   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.034     0.034   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.398     0.398   0.0% |
  Potential matrix:                          6.175     6.175   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                             103.274   103.274   1.1% |
 Set positions (LCAO WFS):                   1.359     0.404   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.657     0.657   0.0% |
  ST tci:                                    0.237     0.237   0.0% |
  mktci:                                     0.060     0.060   0.0% |
PWDescriptor:                                0.769     0.769   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                9203.265   563.352   5.9% |-|
 Davidson:                                7430.873  1354.604  14.2% |-----|
  Apply H:                                 766.417   750.747   7.9% |--|
   HMM T:                                   15.671    15.671   0.2% |
  Subspace diag:                          1296.427     0.033   0.0% |
   calc_h_matrix:                          981.030   219.038   2.3% ||
    Apply H:                               761.992   745.453   7.8% |--|
     HMM T:                                 16.539    16.539   0.2% |
   diagonalize:                             21.034    21.034   0.2% |
   rotate_psi:                             294.330   294.330   3.1% ||
  calc. matrices:                         2804.942  1295.611  13.6% |----|
   Apply H:                               1509.331  1478.093  15.5% |-----|
    HMM T:                                  31.238    31.238   0.3% |
  diagonalize:                             672.283   672.283   7.0% |--|
  rotate_psi:                              536.199   536.199   5.6% |-|
 Density:                                  761.358     0.006   0.0% |
  Atomic density matrices:                   1.583     1.583   0.0% |
  Mix:                                     301.844   301.844   3.2% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          457.822   457.815   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              422.232     1.946   0.0% |
  Atomic:                                   65.724    43.879   0.5% |
   XC Correction:                           21.846    21.846   0.2% |
  Calculate atomic Hamiltonians:           248.509   248.509   2.6% ||
  Communicate:                               0.169     0.169   0.0% |
  Poisson:                                   1.063     1.063   0.0% |
  XC 3D grid:                              104.821   104.821   1.1% |
 Orthonormalize:                            25.451     0.003   0.0% |
  calc_s_matrix:                             4.553     4.553   0.0% |
  inverse-cholesky:                          0.345     0.345   0.0% |
  projections:                              13.863    13.863   0.1% |
  rotate_psi_s:                              6.687     6.687   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      43.204    43.204   0.5% |
-------------------------------------------------------------------
Total:                                              9537.484 100.0%

Memory usage: 1.32 GiB
Date: Fri Mar 24 20:36:13 2023
