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

User:   lacmarco@node040.cluster
Date:   Wed Mar 22 20:51:04 2023
Arch:   x86_64
Pid:    75251
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.61 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     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 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 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 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 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:55:01  -177.058801
iter:   2 20:56:21  -163.709220  -1.26  -1.19
iter:   3 20:57:40  -156.904151  -1.59  -1.27
iter:   4 20:58:59  -184.719650  -0.76  -1.31
iter:   5 21:00:14  -144.850722  -1.04  -1.32
iter:   6 21:01:27  -141.071472  -1.75  -1.71
iter:   7 21:02:40  -139.498735  -2.08  -1.75
iter:   8 21:03:53  -136.065900  -1.94  -1.86
iter:   9 21:05:06  -135.949134  -2.60  -2.03
iter:  10 21:06:19  -135.846001c -3.00  -2.09
iter:  11 21:07:32  -135.686405c -2.94  -2.14
iter:  12 21:08:43  -135.528863c -3.02  -2.19
iter:  13 21:09:57  -135.414006c -3.03  -2.32
iter:  14 21:11:10  -135.348314c -3.43  -2.43
iter:  15 21:12:23  -135.311847c -3.71  -2.59
iter:  16 21:13:37  -135.356527c -3.78  -2.69
iter:  17 21:14:49  -135.298889c -3.93  -2.66
iter:  18 21:16:00  -135.281435c -4.09  -2.81
iter:  19 21:17:11  -135.279467c -4.68  -3.02
iter:  20 21:18:23  -135.280743c -4.64  -3.11
iter:  21 21:19:37  -135.277632c -4.90  -3.19
iter:  22 21:20:51  -135.277933c -5.11  -3.37
iter:  23 21:22:05  -135.279459c -5.51  -3.45
iter:  24 21:23:20  -135.277032c -5.48  -3.39
iter:  25 21:24:34  -135.277000c -5.66  -3.64
iter:  26 21:25:48  -135.276778c -6.17  -3.76
iter:  27 21:27:03  -135.276552c -6.10  -3.82
iter:  28 21:28:16  -135.276294c -6.22  -3.95
iter:  29 21:29:30  -135.276564c -6.45  -4.07c
iter:  30 21:30:44  -135.276176c -6.61  -3.92
iter:  31 21:31:57  -135.276176c -6.96  -4.23c
iter:  32 21:33:11  -135.276131c -6.90  -4.33c
iter:  33 21:34:25  -135.276161c -7.45c -4.42c

Converged after 33 iterations.

Dipole moment: (-157.085049, 0.210587, -0.051780) |e|*Ang

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

Kinetic:       -233.175988
Potential:      +31.631830
External:        +0.000000
XC:             +70.902140
Entropy (-ST):   -2.573298
Local:           -3.347493
--------------------------
Free energy:   -136.562810
Extrapolated:  -135.276161

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53207    1.53478
  0   350     -0.51818    1.48337
  0   351     -0.47535    1.30335
  0   352     -0.44198    1.14531

  1   349     -0.46107    1.23723
  1   350     -0.43404    1.10627
  1   351     -0.41102    0.99158
  1   352     -0.39653    0.91931


Fermi level: -0.41271

No gap

Forces in eV/Ang:
  0 Pd   -0.05566    0.13529    0.33307
  1 Pd    0.05431    0.06299    0.44861
  2 Au    0.04656   -0.43853   -0.32815
  3 Pd   -0.03342    0.03578    0.10877
  4 Pd    0.17477   -0.14359   -0.12989
  5 Pd    0.00811   -0.05060   -0.17135
  6 Pd   -0.08752    0.04501   -0.04344
  7 Pd   -0.12550    0.23517   -0.08461
  8 Pd   -0.01104   -0.12352    0.23619
  9 Pd    0.06843    0.20535    0.14949
 10 Pd   -0.05729    0.12473   -0.03998
 11 Pd   -0.06339    0.14971    0.04489
 12 Pd    0.03276    0.09196   -0.23020
 13 Au   -0.00660    0.00262   -0.05666
 14 Pd    0.07405   -0.04385   -0.17537
 15 Pd   -0.02000    0.06808   -0.04379
 16 Pd   -0.01139    0.07743   -0.15243
 17 Pd    0.03818    0.19402    0.11104
 18 Pd    0.11897   -0.05132    0.24502
 19 Au   -0.02298    0.01848    0.42870
 20 Pd   -0.18207    0.02766   -0.14637
 21 Pd   -0.06789    0.18488   -0.14750
 22 Au    0.02500   -0.00567    0.12509
 23 Au   -0.04699    0.01669   -0.12555
 24 Pd   -0.12125   -0.10090    0.37307
 25 Au   -0.25235    0.17499   -0.13432
 26 Au    0.17418    0.08607   -0.39243
 27 Au    0.33887   -0.10332   -0.36257
 28 Pd    0.06593    0.14717   -0.28300
 29 Pd    0.07021   -0.21250   -0.25237
 30 Pd   -0.17851    0.23331    0.07386
 31 Pd   -0.21808   -0.03153    0.12501
 32 Pd   -0.00321   -0.11487    0.22990
 33 Pd    0.06616   -0.07995    0.40020
 34 Au    0.03999    0.00131    0.01540
 35 Pd   -0.10222   -0.13477    0.07364
 36 Pd    0.06189   -0.16284   -0.04172
 37 Pd    0.08927   -0.06943   -0.17507
 38 Pd    0.04342   -0.16487    0.12537
 39 Pd   -0.00433    0.06673    0.12381
 40 Pd   -0.20576   -0.13359    0.24367
 41 Pd    0.05862   -0.02082   -0.09853
 42 Pd    0.16437   -0.07281    0.14616
 43 Pd    0.16693   -0.22438    0.21246
 44 Pd    0.02611    0.10125   -0.35055
 45 Pd   -0.08005   -0.05983   -0.30558
 46 Au   -0.04241    0.05134   -0.15192

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275320    0.013529   10.033307    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081503    2.204944   10.044861    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.592762    3.986996   10.786571    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789578    1.835782   10.830263    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298363    3.650050   11.625784    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.486511    1.460703   11.621638    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964913    3.302468   12.453816    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165929    1.122839   12.449699    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689410    2.919175   13.301165    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902171    0.753417   13.292496    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377564    2.577559   14.092935    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581768    0.381412   14.101422    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079348    2.207841   14.893300    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280225    0.000262   14.910653    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800326    1.827819   15.718170    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586107    4.037657   15.731327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484561    1.473507   16.539850    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284704    3.683810   16.566197    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190376    1.094190   17.398982    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.971367    3.299816   17.417349    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877120    0.735648   18.179229    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683725    2.950015   18.179116    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590607    0.365873   19.025762    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.378593    2.566755   19.000698    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859133    4.387200   10.037307    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641209    6.613434    9.986568    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.195897    8.436746   10.780144    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417180    6.219162   10.783130    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877852    8.076416   11.610474    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.083093    5.841804   11.613536    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546186    7.718588   12.465546    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747043    5.493459   12.470661    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280565    7.317329   13.300536    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492316    5.122177   13.317567    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977664    6.962507   14.098473    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168257    4.750254   14.104297    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672633    6.579651   14.912148    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.880186    4.390347   14.898813    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387635    6.213007   15.748244    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178046    8.434812   15.748087    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.055496    5.849695   16.579460    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877121    8.059617   16.545240    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785288    5.489332   17.389096    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580731    7.672819   17.395726    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488311    5.140296   18.158811    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272881    7.322834   18.163308    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.969424    6.967510   18.998061    ( 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 21:36:18  -138.388983  -1.65
iter:   2 21:37:36  -147.131493  -1.78  -2.05
iter:   3 21:38:53  -136.207781  -2.23  -1.74
iter:   4 21:40:10  -135.623186  -2.85  -2.36
iter:   5 21:41:29  -135.562460  -3.49  -2.62
iter:   6 21:42:47  -135.553084c -3.51  -2.70
iter:   7 21:44:05  -135.550806c -3.90  -2.76
iter:   8 21:45:23  -135.506488c -3.94  -2.77
iter:   9 21:46:41  -135.504028c -4.48  -3.05
iter:  10 21:47:59  -135.502489c -4.69  -3.11
iter:  11 21:49:18  -135.500358c -5.01  -3.20
iter:  12 21:50:36  -135.499892c -5.04  -3.27
iter:  13 21:51:54  -135.501356c -4.98  -3.40
iter:  14 21:52:53  -135.500762c -5.39  -3.48
iter:  15 21:53:53  -135.500750c -5.54  -3.56
iter:  16 21:54:52  -135.499910c -5.68  -3.66
iter:  17 21:55:52  -135.499555c -5.90  -3.88
iter:  18 21:57:10  -135.499426c -6.21  -3.97
iter:  19 21:58:34  -135.499343c -6.57  -4.07c
iter:  20 21:59:58  -135.499244c -6.44  -4.12c
iter:  21 22:01:22  -135.499217c -6.81  -4.14c
iter:  22 22:02:46  -135.499167c -6.84  -4.24c
iter:  23 22:04:10  -135.499124c -7.28  -4.32c
iter:  24 22:05:35  -135.499148c -7.32  -4.42c
iter:  25 22:06:58  -135.499150c -7.38  -4.44c
iter:  26 22:08:22  -135.499165c -7.54c -4.58c

Converged after 26 iterations.

Dipole moment: (-158.608442, 0.135795, -0.043036) |e|*Ang

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

Kinetic:       -243.070829
Potential:      +40.469264
External:        +0.000000
XC:             +71.708191
Entropy (-ST):   -2.563750
Local:           -3.323916
--------------------------
Free energy:   -136.781040
Extrapolated:  -135.499165

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.53958    1.54253
  0   350     -0.51574    1.45308
  0   351     -0.47659    1.28470
  0   352     -0.45119    1.16432

  1   349     -0.46911    1.25000
  1   350     -0.44153    1.11699
  1   351     -0.41739    0.99681
  1   352     -0.40446    0.93228


Fermi level: -0.41803

No gap

Forces in eV/Ang:
  0 Pd   -0.01885    0.03793    0.23660
  1 Pd    0.04037    0.04644    0.21342
  2 Au    0.08016   -0.00362   -0.07519
  3 Pd   -0.00633   -0.00004    0.09870
  4 Pd   -0.04570    0.02672   -0.09052
  5 Pd   -0.04879    0.01204   -0.09052
  6 Pd   -0.01188    0.03084    0.09512
  7 Pd    0.00168   -0.00907    0.04496
  8 Pd    0.04667    0.02859   -0.01019
  9 Pd   -0.05266   -0.02221   -0.02758
 10 Pd   -0.01471    0.02261   -0.01683
 11 Pd    0.00708    0.00813   -0.02028
 12 Pd   -0.00811    0.06451    0.03550
 13 Au    0.00905    0.01807    0.07706
 14 Pd   -0.03986    0.03257    0.05378
 15 Pd   -0.02590   -0.02544    0.00505
 16 Pd    0.05618    0.00420   -0.01553
 17 Pd    0.08424   -0.02759    0.08101
 18 Pd   -0.01098    0.02180    0.08391
 19 Au   -0.02537    0.02768    0.16715
 20 Pd   -0.00636    0.01936   -0.07891
 21 Pd   -0.00783    0.03004   -0.10388
 22 Au   -0.01958    0.03172   -0.02592
 23 Au   -0.07314    0.02035   -0.11942
 24 Pd   -0.02632   -0.05760    0.21771
 25 Au   -0.04194   -0.01625    0.06568
 26 Au    0.08850   -0.03339   -0.08761
 27 Au   -0.00682   -0.09385   -0.09047
 28 Pd   -0.04256    0.08817   -0.12837
 29 Pd   -0.01729    0.00611   -0.10269
 30 Pd   -0.03378   -0.03986   -0.01583
 31 Pd    0.07145   -0.02110   -0.05045
 32 Pd    0.02605   -0.02243   -0.04727
 33 Pd   -0.01247   -0.00408   -0.10130
 34 Au   -0.05442    0.00918   -0.02005
 35 Pd    0.02687   -0.02322    0.01973
 36 Pd    0.02642   -0.01497    0.01635
 37 Pd   -0.05120   -0.04365    0.07592
 38 Pd    0.02467    0.00287   -0.01436
 39 Pd   -0.00102    0.03040   -0.00168
 40 Pd    0.01205   -0.11476    0.08995
 41 Pd    0.09407   -0.04806   -0.00890
 42 Pd    0.00113   -0.00949    0.05882
 43 Pd    0.02590   -0.02388    0.09979
 44 Pd    0.02967    0.00010   -0.13910
 45 Pd   -0.02884   -0.03616   -0.12193
 46 Au   -0.02443    0.07639   -0.12466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.272018    0.020581   10.068320    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087433    2.211775   10.079047    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.603460    3.978846   10.771540    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788211    1.836406   10.844339    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295801    3.650820   11.612346    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.480640    1.461298   11.607472    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961911    3.307059   12.464775    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163931    1.125852   12.453754    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.694968    2.920529   13.304058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896882    0.754287   13.291722    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374744    2.582537   14.090159    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581528    0.385044   14.099711    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078924    2.217407   14.893632    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281225    0.002534   14.919155    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796714    1.831063   15.721717    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582564    4.035717   15.731181    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491285    1.475384   16.535258    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.295758    3.683818   16.578132    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191113    1.095976   17.413628    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.967837    3.303552   17.445482    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873137    0.738519   18.166932    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681568    2.956965   18.163722    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588633    0.369684   19.024765    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.368754    2.569556   18.983774    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.853759    4.378328   10.070694    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.631607    6.614505    9.992304    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.209864    8.434143   10.762451    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.422293    6.205780   10.765610    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873764    8.089868   11.589680    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.082195    5.838824   11.596446    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.538887    7.717774   12.464892    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752018    5.490305   12.466640    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283719    7.312546   13.298749    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491941    5.120269   13.312112    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971659    6.963662   14.096272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169774    4.745025   14.108022    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676976    6.574945   14.913431    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.875443    4.383749   14.905094    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391438    6.210464   15.748676    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.177843    8.439731   15.750055    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.053367    5.833204   16.594827    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889745    8.053328   16.542412    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788315    5.486882   17.398914    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586855    7.665934   17.411757    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492426    5.142088   18.135509    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267920    7.317326   18.142912    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.965668    6.977828   18.980027    ( 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 22:10:16  -135.970729  -2.25
iter:   2 22:11:31  -135.654341  -2.79  -2.46
iter:   3 22:12:49  -135.576504  -3.55  -2.75
iter:   4 22:14:07  -135.577839c -3.99  -2.96
iter:   5 22:15:26  -135.579259c -4.21  -2.97
iter:   6 22:16:45  -135.559526c -4.29  -2.96
iter:   7 22:18:03  -135.558396c -4.58  -3.24
iter:   8 22:19:21  -135.558023c -4.87  -3.36
iter:   9 22:20:38  -135.557730c -5.30  -3.48
iter:  10 22:21:56  -135.557635c -5.19  -3.56
iter:  11 22:23:12  -135.558438c -5.43  -3.71
iter:  12 22:24:29  -135.557929c -5.71  -3.63
iter:  13 22:25:47  -135.557532c -6.19  -3.76
iter:  14 22:27:05  -135.557293c -6.19  -3.93
iter:  15 22:28:22  -135.557208c -6.06  -4.07c
iter:  16 22:29:39  -135.557152c -6.51  -4.32c
iter:  17 22:30:55  -135.557130c -6.85  -4.39c
iter:  18 22:32:13  -135.557152c -7.14  -4.41c
iter:  19 22:33:30  -135.557140c -7.37  -4.39c
iter:  20 22:34:47  -135.557121c -7.47c -4.52c

Converged after 20 iterations.

Dipole moment: (-159.479343, -0.191898, -0.036592) |e|*Ang

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

Kinetic:       -241.741634
Potential:      +39.270819
External:        +0.000000
XC:             +71.514781
Entropy (-ST):   -2.553069
Local:           -3.324553
--------------------------
Free energy:   -136.833656
Extrapolated:  -135.557121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.54336    1.54054
  0   350     -0.51874    1.44769
  0   351     -0.48060    1.28314
  0   352     -0.45616    1.16732

  1   349     -0.47420    1.25344
  1   350     -0.44658    1.12043
  1   351     -0.42320    1.00411
  1   352     -0.41154    0.94585


Fermi level: -0.42238

No gap

Forces in eV/Ang:
  0 Pd    0.02354   -0.01732    0.10849
  1 Pd    0.02090    0.00561    0.07223
  2 Au    0.02185    0.04410   -0.06640
  3 Pd    0.01620    0.02187    0.05064
  4 Pd   -0.04575    0.02562   -0.02739
  5 Pd   -0.03626    0.02378   -0.02292
  6 Pd   -0.00156    0.02958    0.16738
  7 Pd    0.00876   -0.05530    0.12816
  8 Pd    0.01674    0.03702   -0.03368
  9 Pd   -0.04048   -0.04102   -0.01224
 10 Pd    0.01838   -0.00351   -0.01461
 11 Pd   -0.00057   -0.02853   -0.03797
 12 Pd   -0.02528   -0.00008    0.10225
 13 Au    0.01617   -0.00491    0.03220
 14 Pd   -0.03390    0.00222    0.02698
 15 Pd    0.01378   -0.01677   -0.04444
 16 Pd    0.02365   -0.02662   -0.02215
 17 Pd    0.04730   -0.05173   -0.00022
 18 Pd   -0.01422    0.01086    0.03077
 19 Au   -0.02098    0.00749    0.11045
 20 Pd    0.03380    0.01030   -0.02699
 21 Pd    0.00317   -0.02069   -0.03136
 22 Au   -0.03075    0.04033   -0.04407
 23 Au   -0.06294    0.02682   -0.02884
 24 Pd    0.02636   -0.03649    0.06849
 25 Au    0.00830   -0.04174    0.03776
 26 Au   -0.02044   -0.06640   -0.04141
 27 Au   -0.03934    0.01012   -0.05628
 28 Pd   -0.02589    0.00822   -0.02887
 29 Pd   -0.02371    0.05835   -0.01957
 30 Pd    0.00760   -0.05663    0.04856
 31 Pd    0.04297    0.02396    0.03330
 32 Pd   -0.01831   -0.00325   -0.09784
 33 Pd    0.00868    0.01970   -0.11538
 34 Au    0.01316   -0.02862   -0.03463
 35 Pd    0.00011    0.03259   -0.01594
 36 Pd   -0.01027    0.00414    0.00332
 37 Pd   -0.02778    0.02994    0.08243
 38 Pd    0.01731    0.01117   -0.12675
 39 Pd    0.02028   -0.00476   -0.05133
 40 Pd    0.05296   -0.03497   -0.01433
 41 Pd    0.05695   -0.02170   -0.04902
 42 Pd   -0.02316    0.01251    0.02141
 43 Pd   -0.02657    0.04008    0.04544
 44 Pd    0.01542   -0.03296   -0.02795
 45 Pd    0.01277   -0.00394   -0.02418
 46 Au   -0.02429    0.06462   -0.04973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.273577    0.022486   10.103105    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093682    2.216163   10.109448    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611660    3.976711   10.751216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.789708    1.840447   10.859074    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290034    3.653200   11.601142    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472868    1.464515   11.596128    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959356    3.313978   12.494122    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.162864    1.121629   12.473835    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699600    2.925137   13.303097    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889472    0.751004   13.291457    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375688    2.585584   14.086312    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580535    0.384058   14.093811    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075319    2.222391   14.906413    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.284006    0.002727   14.926737    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791048    1.832137   15.725008    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582994    4.033255   15.723787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497431    1.473065   16.528098    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307873    3.678413   16.584286    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190759    1.097689   17.427302    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.962934    3.306422   17.479040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874374    0.741590   18.156033    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680322    2.958948   18.150905    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583474    0.377282   19.019245    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.354625    2.574978   18.971011    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.854082    4.367930   10.099241    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.625813    6.610805    9.998636    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214551    8.424079   10.744056    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.422668    6.200658   10.745397    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869026    8.098375   11.573356    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.079119    5.843815   11.583409    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534849    7.711795   12.472980    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757772    5.492295   12.471708    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282147    7.308672   13.286053    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493961    5.121489   13.297454    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971778    6.959776   14.090309    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169090    4.746185   14.108020    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677935    6.571616   14.913916    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870453    4.384791   14.917935    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.396151    6.209045   15.731124    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180800    8.441823   15.744596    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.057962    5.819577   16.601893    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904221    8.047241   16.532549    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788093    5.486881   17.407967    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587384    7.666427   17.427805    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.496755    5.139071   18.117460    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266863    7.313761   18.127173    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.959921    6.992458   18.963299    ( 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 22:36:38  -135.686754  -2.29
iter:   2 22:37:55  -135.658686  -3.14  -2.75
iter:   3 22:39:14  -135.784529c -3.46  -2.80
iter:   4 22:40:31  -135.601869c -3.88  -2.59
iter:   5 22:41:49  -135.597522c -4.31  -3.09
iter:   6 22:43:07  -135.595256c -4.51  -3.19
iter:   7 22:44:25  -135.595125c -4.63  -3.29
iter:   8 22:45:42  -135.595320c -4.98  -3.44
iter:   9 22:47:00  -135.600809c -5.04  -3.53
iter:  10 22:48:19  -135.595237c -5.25  -3.30
iter:  11 22:49:36  -135.594205c -5.50  -3.62
iter:  12 22:50:54  -135.593981c -5.73  -3.80
iter:  13 22:52:12  -135.593893c -6.11  -3.93
iter:  14 22:53:30  -135.593743c -6.28  -4.00
iter:  15 22:54:48  -135.593830c -6.20  -4.10c
iter:  16 22:56:06  -135.593740c -6.46  -3.97
iter:  17 22:57:23  -135.593616c -6.84  -4.16c
iter:  18 22:58:40  -135.593615c -6.96  -4.37c
iter:  19 22:59:58  -135.593637c -7.11  -4.43c
iter:  20 23:01:06  -135.593633c -7.32  -4.54c
iter:  21 23:02:03  -135.593652c -7.49c -4.61c

Converged after 21 iterations.

Dipole moment: (-160.143600, -0.305358, -0.033264) |e|*Ang

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

Kinetic:       -240.270849
Potential:      +37.973184
External:        +0.000000
XC:             +71.282253
Entropy (-ST):   -2.542310
Local:           -3.307085
--------------------------
Free energy:   -136.864807
Extrapolated:  -135.593652

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.54644    1.53307
  0   350     -0.52415    1.44864
  0   351     -0.48630    1.28559
  0   352     -0.46007    1.16120

  1   349     -0.47976    1.25525
  1   350     -0.45280    1.12556
  1   351     -0.42988    1.01164
  1   352     -0.41876    0.95608


Fermi level: -0.42755

No gap

Forces in eV/Ang:
  0 Pd    0.02897   -0.03524    0.01356
  1 Pd    0.01074   -0.03589    0.04626
  2 Au   -0.01200    0.05752   -0.03635
  3 Pd   -0.01186    0.00496    0.02898
  4 Pd   -0.00167    0.00558    0.02619
  5 Pd    0.00577    0.01183    0.03997
  6 Pd   -0.01351    0.01581    0.11515
  7 Pd    0.01499   -0.02071    0.08933
  8 Pd   -0.01407    0.03015   -0.01585
  9 Pd   -0.01419   -0.03037   -0.00703
 10 Pd    0.01883   -0.01070   -0.01092
 11 Pd   -0.00501   -0.01150   -0.04181
 12 Pd   -0.00751   -0.02304    0.12808
 13 Au    0.00096   -0.03803    0.03360
 14 Pd   -0.00814    0.00100   -0.01792
 15 Pd    0.03616   -0.00049   -0.05499
 16 Pd   -0.01246   -0.01524   -0.02822
 17 Pd   -0.00722   -0.02256   -0.04962
 18 Pd   -0.00458   -0.01352    0.00338
 19 Au   -0.00389   -0.00016    0.05935
 20 Pd    0.02960    0.00637    0.00219
 21 Pd   -0.00758   -0.02564    0.00373
 22 Au   -0.03017    0.03024   -0.03856
 23 Au   -0.02446    0.01832    0.03674
 24 Pd    0.03807   -0.00933    0.00728
 25 Au    0.02867   -0.03328    0.02521
 26 Au   -0.04147   -0.00611    0.00420
 27 Au   -0.04762    0.03010   -0.03937
 28 Pd    0.00168   -0.03887    0.02772
 29 Pd   -0.00817    0.02705    0.02687
 30 Pd    0.00214   -0.02750    0.04473
 31 Pd    0.01051    0.01275    0.04119
 32 Pd   -0.01360    0.01529   -0.08784
 33 Pd    0.00522    0.00678   -0.09185
 34 Au   -0.00074   -0.01305   -0.03290
 35 Pd   -0.01655    0.04036   -0.02891
 36 Pd    0.01527    0.00122    0.02100
 37 Pd    0.00923    0.02588    0.09163
 38 Pd    0.00498    0.00273   -0.08063
 39 Pd    0.02731   -0.04965   -0.05373
 40 Pd    0.03213    0.03348   -0.07205
 41 Pd   -0.00225    0.00745   -0.04622
 42 Pd   -0.00777    0.01147   -0.00389
 43 Pd   -0.01512    0.02859   -0.01855
 44 Pd    0.00457   -0.00806   -0.01028
 45 Pd    0.01602    0.00874   -0.00636
 46 Au   -0.00924    0.03499    0.00562

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277659    0.020021   10.128887    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099527    2.214119   10.139178    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.615822    3.981058   10.732479    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787825    1.843035   10.873384    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287737    3.654545   11.597063    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.469414    1.467526   11.593836    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955059    3.320476   12.526074    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163798    1.118611   12.496216    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700485    2.931486   13.302016    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883360    0.746061   13.290670    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378040    2.586867   14.082231    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579028    0.383493   14.084678    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072832    2.223500   14.930731    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285412   -0.002687   14.936960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787023    1.833381   15.723524    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587912    4.032051   15.712033    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499439    1.470622   16.519050    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314282    3.673672   16.582274    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190612    1.096400   17.437861    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.959469    3.308536   17.510280    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877703    0.744631   18.148447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677768    2.958243   18.142022    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.576324    0.385913   19.011317    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342684    2.580726   18.967134    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858330    4.359803   10.121483    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.624607    6.605165   10.005965    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.214147    8.419113   10.731534    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.418014    6.199543   10.725385    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.866753    8.099515   11.564997    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076750    5.848238   11.577249    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530963    7.705998   12.483247    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761954    5.494070   12.479616    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280236    7.307922   13.267838    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495717    5.122154   13.277625    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970240    6.956590   14.082325    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166150    4.751083   14.104707    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682192    6.568614   14.917638    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869224    4.387229   14.938275    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399886    6.207559   15.712459    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186189    8.436230   15.735052    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.063318    5.814945   16.598117    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912803    8.044427   16.520341    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788303    5.487741   17.413935    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587540    7.668350   17.435934    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500295    5.137611   18.101388    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267354    7.312112   18.113556    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.955144    7.006422   18.952564    ( 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 23:03:26  -135.908287  -2.33
iter:   2 23:04:23  -137.797439  -2.64  -2.50
iter:   3 23:05:42  -135.678663  -3.01  -2.08
iter:   4 23:07:03  -135.628361  -3.94  -2.82
iter:   5 23:08:24  -135.618177c -4.35  -3.02
iter:   6 23:09:45  -135.615700c -4.54  -3.18
iter:   7 23:11:06  -135.615042c -4.71  -3.29
iter:   8 23:12:26  -135.615185c -4.91  -3.43
iter:   9 23:13:47  -135.614696c -5.26  -3.55
iter:  10 23:15:08  -135.614762c -5.39  -3.68
iter:  11 23:16:29  -135.613885c -5.60  -3.64
iter:  12 23:17:50  -135.613590c -5.89  -3.85
iter:  13 23:19:11  -135.613439c -6.07  -4.00c
iter:  14 23:20:24  -135.613359c -6.23  -4.14c
iter:  15 23:21:38  -135.613405c -6.52  -4.25c
iter:  16 23:22:53  -135.613412c -6.77  -4.34c
iter:  17 23:24:07  -135.613485c -6.91  -4.31c
iter:  18 23:25:23  -135.613483c -7.09  -4.34c
iter:  19 23:26:37  -135.613512c -7.30  -4.51c
iter:  20 23:27:52  -135.613521c -7.55c -4.60c

Converged after 20 iterations.

Dipole moment: (-160.136863, -0.020838, -0.029658) |e|*Ang

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

Kinetic:       -238.755292
Potential:      +36.702350
External:        +0.000000
XC:             +70.993986
Entropy (-ST):   -2.533867
Local:           -3.287631
--------------------------
Free energy:   -136.880455
Extrapolated:  -135.613521

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.54952    1.52737
  0   350     -0.53015    1.45394
  0   351     -0.49240    1.29216
  0   352     -0.46373    1.15627

  1   349     -0.48474    1.25676
  1   350     -0.45836    1.12995
  1   351     -0.43494    1.01362
  1   352     -0.42490    0.96341


Fermi level: -0.43222

No gap

Forces in eV/Ang:
  0 Pd    0.00556   -0.01506   -0.05475
  1 Pd   -0.00598   -0.03421    0.00074
  2 Au   -0.01712   -0.00687    0.00217
  3 Pd   -0.00050   -0.00814    0.00677
  4 Pd    0.01974   -0.00228    0.03960
  5 Pd    0.02795    0.01228    0.05419
  6 Pd   -0.00143   -0.00847    0.02052
  7 Pd    0.00642    0.00998    0.03089
  8 Pd   -0.02934    0.01065   -0.00937
  9 Pd    0.00867    0.00728    0.00225
 10 Pd    0.01387   -0.01619    0.00187
 11 Pd   -0.00686    0.00654   -0.01643
 12 Pd    0.01502   -0.03198    0.07018
 13 Au    0.00106   -0.02549    0.00508
 14 Pd    0.01354   -0.00200   -0.03716
 15 Pd    0.03120    0.00589   -0.02410
 16 Pd   -0.03171    0.01255   -0.00381
 17 Pd   -0.04063    0.01079   -0.04038
 18 Pd   -0.00130   -0.01809   -0.00669
 19 Au   -0.01274    0.01581    0.01460
 20 Pd   -0.00274   -0.00435    0.00412
 21 Pd    0.00393   -0.00061    0.01276
 22 Au   -0.00733    0.01032   -0.02398
 23 Au    0.01155    0.00816    0.04014
 24 Pd    0.00720    0.00852   -0.03089
 25 Au    0.01795   -0.00061   -0.00113
 26 Au   -0.01548    0.01247    0.03000
 27 Au    0.00220    0.01776   -0.01996
 28 Pd    0.01495   -0.04638    0.04664
 29 Pd   -0.00335   -0.01384    0.02924
 30 Pd    0.00898    0.01429    0.01458
 31 Pd   -0.02530   -0.01366    0.04077
 32 Pd   -0.01944    0.02292   -0.04163
 33 Pd   -0.00022   -0.00435   -0.03171
 34 Au    0.01771   -0.00867   -0.02113
 35 Pd   -0.01563    0.01248   -0.01387
 36 Pd    0.00243   -0.00418    0.01378
 37 Pd    0.02376    0.01279    0.04370
 38 Pd   -0.00011   -0.00735   -0.01386
 39 Pd    0.00608   -0.04101   -0.02444
 40 Pd    0.00092    0.05316   -0.06360
 41 Pd   -0.04186    0.02543   -0.01831
 42 Pd    0.00803    0.00965   -0.00811
 43 Pd   -0.01088    0.00709   -0.04237
 44 Pd   -0.00594    0.00979    0.00593
 45 Pd    0.01338    0.00894    0.00592
 46 Au    0.00343   -0.00678    0.02518

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278568    0.018220   10.126018    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099512    2.210455   10.142268    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614735    3.981212   10.731163    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.787719    1.842346   10.875743    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.289102    3.654813   11.600646    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471822    1.469306   11.599211    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954650    3.320211   12.531686    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164754    1.118978   12.501944    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697670    2.933534   13.300442    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883359    0.746020   13.290478    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379769    2.585144   14.082061    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578288    0.383948   14.081955    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074147    2.220335   14.940921    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285751   -0.005753   14.938844    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787794    1.833501   15.719967    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591586    4.032320   15.708530    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496522    1.471689   16.518045    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310874    3.673965   16.578071    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.190197    1.094559   17.438167    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.957618    3.310607   17.514888    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.877909    0.744473   18.147977    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678085    2.958032   18.142253    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.574788    0.387969   19.007680    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342544    2.582211   18.970594    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859466    4.359834   10.120702    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.626567    6.604275   10.007020    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.212693    8.419597   10.733782    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.417386    6.200999   10.721523    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.867814    8.094883   11.569018    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075944    5.847499   11.579647    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531732    7.706471   12.485519    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760290    5.492668   12.484302    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278056    7.310384   13.261131    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495686    5.121859   13.271310    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.971771    6.955369   14.079199    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.164522    4.752906   14.102943    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682779    6.568067   14.919558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871237    4.388721   14.945399    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.400288    6.206901   15.709003    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.187279    8.431442   15.731390    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064280    5.819815   16.591083    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909473    8.046694   16.517403    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788933    5.488935   17.413710    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.586212    7.669519   17.432338    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500081    5.138354   18.100433    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.268825    7.312819   18.112828    ( 0.0000,  0.0000,  0.0000)
  46 Au     8.955016    7.007239   18.953850    ( 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 23:29:41  -135.672316  -3.28
iter:   2 23:30:56  -135.816204  -3.53  -2.85
iter:   3 23:32:10  -135.681933c -3.80  -2.60
iter:   4 23:33:25  -135.619919c -4.53  -2.84
iter:   5 23:34:39  -135.618880c -5.35  -3.47
iter:   6 23:35:53  -135.618702c -5.36  -3.61
iter:   7 23:37:07  -135.618785c -5.65  -3.77
iter:   8 23:38:04  -135.618841c -6.00  -3.89
iter:   9 23:39:01  -135.619063c -6.19  -3.96
iter:  10 23:39:53  -135.618540c -6.21  -3.92
iter:  11 23:40:53  -135.618452c -6.60  -4.17c
iter:  12 23:42:14  -135.618403c -6.80  -4.31c
iter:  13 23:43:32  -135.618378c -6.95  -4.43c
iter:  14 23:44:51  -135.618400c -7.21  -4.62c
iter:  15 23:46:12  -135.618419c -7.45c -4.75c

Converged after 15 iterations.

Dipole moment: (-159.942817, 0.192399, -0.029550) |e|*Ang

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

Kinetic:       -238.293991
Potential:      +36.300598
External:        +0.000000
XC:             +70.936539
Entropy (-ST):   -2.534895
Local:           -3.294117
--------------------------
Free energy:   -136.885866
Extrapolated:  -135.618419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.55003    1.52769
  0   350     -0.53177    1.45870
  0   351     -0.49318    1.29378
  0   352     -0.46393    1.15519

  1   349     -0.48520    1.25694
  1   350     -0.45876    1.12984
  1   351     -0.43523    1.01293
  1   352     -0.42561    0.96489


Fermi level: -0.43264

No gap

Forces in eV/Ang:
  0 Pd   -0.00049    0.00126   -0.01966
  1 Pd   -0.00216   -0.01458    0.01011
  2 Au   -0.00379   -0.01518    0.00684
  3 Pd    0.00389   -0.00888    0.00349
  4 Pd    0.01139    0.00257    0.01349
  5 Pd    0.02187    0.00191    0.02806
  6 Pd   -0.00288   -0.00595    0.00795
  7 Pd    0.00213    0.00654    0.00505
  8 Pd   -0.00836    0.00701   -0.00117
  9 Pd    0.00488    0.00232    0.00708
 10 Pd    0.00436   -0.00993    0.00985
 11 Pd    0.00109    0.00599    0.00171
 12 Pd    0.01391   -0.00645    0.03834
 13 Au   -0.00755   -0.00318    0.00151
 14 Pd    0.00180    0.00710   -0.00558
 15 Pd    0.01182    0.00366   -0.01162
 16 Pd   -0.01058    0.01034   -0.00184
 17 Pd   -0.01480    0.00920   -0.00709
 18 Pd   -0.00627   -0.00213    0.00149
 19 Au   -0.01316    0.01715    0.00523
 20 Pd   -0.01359    0.00862   -0.01143
 21 Pd   -0.00693    0.01277   -0.00489
 22 Au    0.00373    0.00071   -0.01281
 23 Au    0.01741    0.00628    0.01363
 24 Pd   -0.00546   -0.00181   -0.00277
 25 Au    0.00807    0.00128    0.00727
 26 Au    0.00114    0.00567    0.02162
 27 Au    0.01320   -0.00285   -0.01570
 28 Pd    0.00988   -0.02037    0.02218
 29 Pd   -0.00649   -0.02000    0.00735
 30 Pd    0.00743    0.00890   -0.00641
 31 Pd   -0.00686   -0.01869    0.00729
 32 Pd   -0.00827    0.00473   -0.01810
 33 Pd   -0.00200    0.00004   -0.01814
 34 Au    0.00122    0.00221   -0.00701
 35 Pd   -0.00032   -0.00303   -0.00127
 36 Pd    0.00005   -0.00021    0.00254
 37 Pd    0.00360   -0.00622    0.02778
 38 Pd    0.00050   -0.00672   -0.00303
 39 Pd    0.00137   -0.01767   -0.01506
 40 Pd   -0.00261    0.02043   -0.02667
 41 Pd   -0.02443    0.01351   -0.01162
 42 Pd    0.00350    0.00546    0.00085
 43 Pd   -0.00353   -0.00055   -0.02415
 44 Pd   -0.00117    0.01341    0.00074
 45 Pd   -0.00075   -0.00091   -0.00116
 46 Au    0.00553   -0.01500    0.00975

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.655    32.655   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    137.212   137.212   1.3% ||
Hamiltonian:                                23.714     0.106   0.0% |
 Atomic:                                     6.458     5.571   0.1% |
  XC Correction:                             0.887     0.887   0.0% |
 Calculate atomic Hamiltonians:             11.990    11.990   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.069     0.069   0.0% |
 XC 3D grid:                                 5.087     5.087   0.0% |
LCAO initialization:                       134.530     0.391   0.0% |
 LCAO eigensolver:                           7.360     0.003   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.016     0.016   0.0% |
  Orbital Layouts:                           0.772     0.772   0.0% |
  Potential matrix:                          6.344     6.344   0.1% |
  Sum over cells:                            0.079     0.079   0.0% |
 LCAO to grid:                             125.277   125.277   1.2% |
 Set positions (LCAO WFS):                   1.501     0.312   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.860     0.860   0.0% |
  ST tci:                                    0.263     0.263   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                1.174     1.174   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                               10154.094   341.727   3.2% ||
 Davidson:                                8547.445  1574.435  14.9% |-----|
  Apply H:                                 872.870   853.754   8.1% |--|
   HMM T:                                   19.116    19.116   0.2% |
  Subspace diag:                          1459.760     0.041   0.0% |
   calc_h_matrix:                         1097.304   230.567   2.2% ||
    Apply H:                               866.737   847.247   8.0% |--|
     HMM T:                                 19.491    19.491   0.2% |
   diagonalize:                             26.843    26.843   0.3% |
   rotate_psi:                             335.572   335.572   3.2% ||
  calc. matrices:                         3168.222  1421.083  13.5% |----|
   Apply H:                               1747.138  1708.522  16.2% |-----|
    HMM T:                                  38.617    38.617   0.4% |
  diagonalize:                             819.657   819.657   7.8% |--|
  rotate_psi:                              652.500   652.500   6.2% |-|
 Density:                                  799.055     0.009   0.0% |
  Atomic density matrices:                   2.103     2.103   0.0% |
  Mix:                                     330.857   330.857   3.1% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          465.961   465.953   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              435.102     2.493   0.0% |
  Atomic:                                   56.370    37.248   0.4% |
   XC Correction:                           19.122    19.122   0.2% |
  Calculate atomic Hamiltonians:           264.414   264.414   2.5% ||
  Communicate:                               0.103     0.103   0.0% |
  Poisson:                                   1.356     1.356   0.0% |
  XC 3D grid:                              110.366   110.366   1.0% |
 Orthonormalize:                            30.766     0.004   0.0% |
  calc_s_matrix:                             5.064     5.064   0.0% |
  inverse-cholesky:                          0.613     0.613   0.0% |
  projections:                              17.282    17.282   0.2% |
  rotate_psi_s:                              7.803     7.803   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.142    49.142   0.5% |
-------------------------------------------------------------------
Total:                                             10532.570 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 23:46:37 2023
