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

User:   lacmarco@node028.cluster
Date:   Thu Mar 23 19:44:26 2023
Arch:   x86_64
Pid:    61639
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: -10001714.413917

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: 222.74 MiB
  Calculator: 698.01 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: 607.70 MiB
      Arrays psit_nG: 278.47 MiB
      Eigensolver: 310.93 MiB
      Projections: 2.89 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: 549
Number of bands in calculation: 438
Number of valence electrons: 723
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Au             Pd          
                PPd            AAu                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 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 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Au     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 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 19:48:03  -179.975623
iter:   2 19:49:50  -168.068689  -1.28  -1.20
iter:   3 19:51:12  -164.955943  -1.56  -1.27
iter:   4 19:52:41  -207.485831  -0.82  -1.29
iter:   5 19:54:05  -160.308785  -0.71  -1.23
iter:   6 19:55:24  -145.828112  -1.70  -1.69
iter:   7 19:57:33  -141.017205  -1.81  -1.79
iter:   8 19:59:00  -141.084585  -2.40  -1.83
iter:   9 20:00:27  -139.923779  -2.08  -1.90
iter:  10 20:02:03  -138.849220  -2.62  -2.00
iter:  11 20:03:48  -138.672681  -2.89  -2.11
iter:  12 20:05:04  -138.499542c -3.11  -2.18
iter:  13 20:06:32  -138.367001c -2.94  -2.25
iter:  14 20:08:13  -138.379327c -3.22  -2.36
iter:  15 20:09:49  -138.303638c -3.35  -2.40
iter:  16 20:11:41  -138.302354c -3.78  -2.54
iter:  17 20:13:07  -138.264737c -4.14  -2.55
iter:  18 20:14:34  -138.258557c -3.73  -2.66
iter:  19 20:16:15  -138.245861c -3.99  -2.73
iter:  20 20:17:50  -138.246648c -4.71  -2.82
iter:  21 20:19:27  -138.242396c -4.21  -2.85
iter:  22 20:20:52  -138.260647c -4.40  -2.98
iter:  23 20:22:14  -138.238523c -4.80  -2.91
iter:  24 20:23:34  -138.237987c -5.02  -3.10
iter:  25 20:24:46  -138.236458c -4.68  -3.21
iter:  26 20:26:05  -138.236204c -5.71  -3.50
iter:  27 20:27:16  -138.235194c -5.12  -3.58
iter:  28 20:28:43  -138.235615c -5.80  -3.91
iter:  29 20:30:16  -138.235312c -6.39  -3.88
iter:  30 20:31:28  -138.235276c -6.88  -4.00c
iter:  31 20:32:30  -138.235334c -6.49  -4.17c
iter:  32 20:33:32  -138.235369c -6.90  -4.51c
iter:  33 20:34:36  -138.235364c -7.74c -4.68c

Converged after 33 iterations.

Dipole moment: (-157.658564, -0.434089, 0.003035) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -234.023160
Potential:      +26.181044
External:        +0.000000
XC:             +74.618544
Entropy (-ST):   -2.726978
Local:           -3.648304
--------------------------
Free energy:   -139.598853
Extrapolated:  -138.235364

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41526    1.51265
  0   360     -0.39973    1.45318
  0   361     -0.37737    1.36000
  0   362     -0.36148    1.28895

  1   359     -0.35215    1.24565
  1   360     -0.33325    1.15501
  1   361     -0.31074    1.04370
  1   362     -0.30769    1.02849


Fermi level: -0.30199

No gap

Forces in eV/Ang:
  0 Pd    0.03601    0.03503    0.38117
  1 Pd    0.02596    0.06540    0.46183
  2 Pd    0.06077   -0.14041    0.19234
  3 Pd    0.00803    0.29145    0.06987
  4 Pd   -0.03132    0.04829   -0.20402
  5 Pd    0.06466    0.18971   -0.19405
  6 Pd   -0.10737    0.01176   -0.25802
  7 Pd   -0.19050    0.14173    0.06631
  8 Pd    0.22683   -0.04513   -0.23843
  9 Pd   -0.08713    0.20859    0.09148
 10 Pd    0.00404    0.01406    0.05122
 11 Pd    0.29425    0.13304    0.14209
 12 Pd   -0.25411   -0.00878   -0.32200
 13 Pd   -0.08662   -0.07474   -0.26466
 14 Au    0.13812   -0.01745   -0.18593
 15 Pd    0.25768    0.16410    0.00239
 16 Pd    0.19835    0.06059   -0.08634
 17 Pd   -0.01801    0.11227    0.01030
 18 Au   -0.13592    0.02226    0.55214
 19 Pd   -0.09541    0.26155    0.43677
 20 Au   -0.21543   -0.02297    0.58957
 21 Pd    0.11670    0.31198    0.01960
 22 Au    0.14679   -0.00922    0.11137
 23 Pd   -0.08537    0.18097   -0.32582
 24 Pd   -0.02494   -0.17141    0.43278
 25 Au    0.14466   -0.08830   -0.15162
 26 Au   -0.13030   -0.04793   -0.45049
 27 Pd    0.06088   -0.11341    0.15518
 28 Au    0.08134    0.21147   -0.67361
 29 Pd   -0.18234   -0.30940   -0.34207
 30 Pd    0.15052    0.11753    0.14292
 31 Pd    0.06529   -0.21749   -0.12726
 32 Pd   -0.22735   -0.13729    0.14914
 33 Pd    0.08192   -0.03964    0.05666
 34 Au   -0.14285    0.07314    0.23652
 35 Pd   -0.29604   -0.11910    0.03648
 36 Pd    0.33723    0.10415   -0.02343
 37 Au   -0.01073    0.00240   -0.03892
 38 Pd   -0.05801    0.00132   -0.02468
 39 Pd   -0.22929   -0.20843   -0.20875
 40 Pd   -0.12009   -0.04679    0.32579
 41 Pd    0.21185   -0.33183   -0.01016
 42 Pd    0.09899   -0.01682    0.38133
 43 Pd    0.06351   -0.24935    0.16849
 44 Pd    0.01440   -0.03845   -0.19826
 45 Pd   -0.00002   -0.26293   -0.07567
 46 Pd   -0.07456    0.10244   -0.48458
 47 Pd   -0.08459   -0.15037   -0.39804

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284487    0.003503   10.038117    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078668    2.205185   10.046183    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594184    4.016808   10.838621    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793724    1.861349   10.826374    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.277754    3.669237   11.618371    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492166    1.484734   11.619368    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962928    3.299144   12.432358    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159429    1.113495   12.464791    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.713197    2.927013   13.253704    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886614    0.753740   13.286694    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383697    2.566491   14.102055    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617532    0.379745   14.111142    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050661    2.197767   14.884120    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272224   -0.007474   14.889854    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806732    1.830459   15.717113    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613874    4.047259   15.735946    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505534    1.471822   16.546459    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279085    3.675635   16.556123    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.164887    1.101549   17.429694    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964124    3.324123   17.418157    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873784    0.730584   18.252823    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702183    2.962725   18.195826    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.602786    0.365519   19.024390    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374756    2.583183   18.980671    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868764    4.380149   10.043278    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680911    6.587105    9.984838    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165449    8.423346   10.774338    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389381    6.218154   10.834905    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879392    8.082845   11.571412    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057838    5.832114   11.604566    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.579089    7.707010   12.472451    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775380    5.474863   12.445434    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258151    7.315087   13.292461    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493892    5.126207   13.283213    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959380    6.969689   14.120585    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148875    4.751821   14.100581    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.700168    6.606350   14.913977    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870186    4.397530   14.912428    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377491    6.229626   15.733238    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155550    8.407296   15.714832    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.064063    5.858374   16.587672    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892443    8.028516   16.554076    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778750    5.494931   17.412613    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570389    7.670323   17.391329    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487140    5.126327   18.174040    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280884    7.302524   18.186299    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.171022    4.773975   18.964795    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965206    6.947339   18.973449    ( 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 20:36:44  -144.497465  -1.36
iter:   2 20:38:10  -144.288438  -1.77  -1.89
iter:   3 20:39:42  -146.422109  -1.92  -1.89
iter:   4 20:41:16  -139.371357  -2.53  -1.83
iter:   5 20:42:33  -138.753009  -2.95  -2.30
iter:   6 20:43:59  -138.671463  -3.32  -2.56
iter:   7 20:45:42  -138.624913c -3.48  -2.62
iter:   8 20:47:16  -138.623214c -3.44  -2.74
iter:   9 20:48:32  -138.590529c -4.23  -2.83
iter:  10 20:50:13  -138.584449c -4.66  -2.99
iter:  11 20:52:14  -138.585304c -4.70  -3.08
iter:  12 20:53:45  -138.582140c -4.48  -3.13
iter:  13 20:55:18  -138.582429c -5.07  -3.31
iter:  14 20:56:49  -138.584545c -5.22  -3.39
iter:  15 20:58:16  -138.583907c -5.21  -3.39
iter:  16 20:59:46  -138.581198c -5.37  -3.40
iter:  17 21:01:02  -138.580912c -5.60  -3.75
iter:  18 21:02:25  -138.580593c -6.00  -3.87
iter:  19 21:03:56  -138.580464c -6.22  -3.90
iter:  20 21:05:17  -138.580453c -6.43  -4.01c
iter:  21 21:06:27  -138.580294c -6.51  -4.01c
iter:  22 21:07:51  -138.580269c -6.73  -4.08c
iter:  23 21:09:26  -138.580269c -6.94  -4.20c
iter:  24 21:10:47  -138.580225c -7.21  -4.28c
iter:  25 21:12:42  -138.580274c -7.09  -4.30c
iter:  26 21:13:58  -138.580294c -7.30  -4.40c
iter:  27 21:15:11  -138.580282c -7.32  -4.43c
iter:  28 21:16:27  -138.580299c -7.68c -4.48c

Converged after 28 iterations.

Dipole moment: (-157.292695, -0.028256, 0.001084) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -241.286143
Potential:      +32.376419
External:        +0.000000
XC:             +75.300660
Entropy (-ST):   -2.719626
Local:           -3.611422
--------------------------
Free energy:   -139.940112
Extrapolated:  -138.580299

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.41474    1.48824
  0   360     -0.40386    1.44574
  0   361     -0.38066    1.34816
  0   362     -0.36431    1.27438

  1   359     -0.35743    1.24228
  1   360     -0.33775    1.14771
  1   361     -0.31692    1.04464
  1   362     -0.31183    1.01919


Fermi level: -0.30799

No gap

Forces in eV/Ang:
  0 Pd   -0.02352    0.00468    0.24638
  1 Pd   -0.02085    0.02401    0.23680
  2 Pd    0.09296   -0.00470    0.02393
  3 Pd   -0.00178    0.05700    0.02502
  4 Pd   -0.07268    0.02158   -0.13298
  5 Pd    0.04305    0.06850   -0.13326
  6 Pd   -0.07274    0.04525    0.09714
  7 Pd   -0.04312    0.03047    0.02754
  8 Pd    0.09253   -0.01146   -0.00951
  9 Pd   -0.01153   -0.03997   -0.13408
 10 Pd   -0.02741    0.03075   -0.01521
 11 Pd    0.04045   -0.03284   -0.09170
 12 Pd   -0.07647   -0.00812    0.06873
 13 Pd    0.03641    0.05204    0.08816
 14 Au   -0.06647   -0.04332    0.18756
 15 Pd    0.01143    0.04688   -0.06139
 16 Pd    0.07544   -0.04603    0.01028
 17 Pd    0.08062   -0.03406   -0.09898
 18 Au    0.06131   -0.06357    0.20428
 19 Pd    0.05874   -0.02468    0.15830
 20 Au   -0.02154    0.05942    0.14513
 21 Pd   -0.01977    0.04014   -0.06078
 22 Au    0.02852    0.02792   -0.06192
 23 Pd   -0.09671    0.15984   -0.15182
 24 Pd    0.02551   -0.05303    0.16718
 25 Au    0.15839   -0.10985   -0.03288
 26 Au    0.03359   -0.06201   -0.09841
 27 Pd   -0.01067   -0.06548    0.08458
 28 Au   -0.04554    0.04647   -0.22560
 29 Pd   -0.05163    0.00572   -0.09030
 30 Pd   -0.10169   -0.00319   -0.04939
 31 Pd   -0.03332    0.11085    0.02327
 32 Pd    0.02257   -0.03046   -0.09353
 33 Pd   -0.00954   -0.03970    0.00266
 34 Au    0.04485    0.01497   -0.20796
 35 Pd   -0.04206   -0.01196   -0.00005
 36 Pd    0.04038   -0.03566   -0.05353
 37 Au   -0.00368    0.00838    0.04767
 38 Pd    0.00608    0.02159    0.00371
 39 Pd   -0.12597    0.09564    0.11106
 40 Pd    0.00795   -0.05487   -0.07055
 41 Pd    0.06794   -0.01403    0.06229
 42 Pd    0.06407   -0.06533    0.15855
 43 Pd    0.06668   -0.07151    0.11667
 44 Pd   -0.00872    0.01672   -0.07080
 45 Pd   -0.05614   -0.04112   -0.04588
 46 Pd   -0.09627    0.02474   -0.15253
 47 Pd   -0.01315   -0.05337   -0.18501

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282260    0.004764   10.076131    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076578    2.209437   10.084567    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606920    4.013506   10.845320    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793658    1.874079   10.830838    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268111    3.672856   11.597887    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.498771    1.496924   11.599042    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951805    3.304998   12.439441    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150379    1.120028   12.469499    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729094    2.924714   13.247906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883494    0.752808   13.271793    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380367    2.570587   14.101154    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.628258    0.378236   14.102491    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.036234    2.196587   14.886432    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275074   -0.002451   14.895693    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801141    1.824735   15.736836    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.620284    4.056264   15.728358    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518754    1.467272   16.546066    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288761    3.673573   16.544015    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.169879    1.094075   17.465783    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969581    3.326117   17.446296    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.866936    0.737528   18.282282    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701984    2.973755   18.188648    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.609173    0.368812   19.018846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361077    2.606560   18.955485    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871453    4.370237   10.072443    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703406    6.571737    9.977815    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.167104    8.414708   10.753380    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389232    6.207817   10.848426    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.875304    8.092717   11.530321    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047889    5.826836   11.586716    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569359    7.708889   12.469077    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772502    5.484437   12.445864    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256556    7.308642   13.283717    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494291    5.120504   13.284640    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962191    6.972967   14.099305    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137914    4.748029   14.101282    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.711717    6.603932   14.906867    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869520    4.398619   14.917601    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.377124    6.232336   15.733222    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.135449    8.415153   15.724600    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062727    5.850646   16.585206    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904992    8.020348   16.561625    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788633    5.486482   17.439709    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579909    7.656604   17.409098    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486335    5.127662   18.161399    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273903    7.292322   18.179130    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157608    4.779035   18.936448    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.961934    6.937791   18.942739    ( 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 21:18:27  -140.171440  -1.92
iter:   2 21:19:56  -141.505612  -2.22  -2.21
iter:   3 21:21:10  -140.988281  -2.44  -2.06
iter:   4 21:22:20  -138.755105  -3.17  -2.09
iter:   5 21:23:35  -138.715729  -3.55  -2.78
iter:   6 21:24:33  -138.693738c -4.18  -2.84
iter:   7 21:25:33  -138.686062c -4.24  -2.97
iter:   8 21:26:35  -138.680149c -4.17  -3.08
iter:   9 21:27:45  -138.678893c -4.78  -3.24
iter:  10 21:28:42  -138.680177c -5.20  -3.33
iter:  11 21:29:53  -138.677700c -5.08  -3.33
iter:  12 21:31:20  -138.677251c -5.33  -3.51
iter:  13 21:32:35  -138.677605c -5.31  -3.61
iter:  14 21:34:12  -138.677224c -5.92  -3.73
iter:  15 21:35:28  -138.677331c -6.03  -3.85
iter:  16 21:36:44  -138.677140c -5.86  -3.87
iter:  17 21:38:16  -138.676794c -6.24  -3.95
iter:  18 21:39:32  -138.676706c -6.65  -4.22c
iter:  19 21:41:01  -138.676729c -7.02  -4.31c
iter:  20 21:42:31  -138.676678c -6.95  -4.34c
iter:  21 21:44:20  -138.676686c -7.21  -4.47c
iter:  22 21:45:59  -138.676691c -7.35  -4.52c
iter:  23 21:47:20  -138.676688c -7.67c -4.57c

Converged after 23 iterations.

Dipole moment: (-157.085266, -0.300651, 0.000773) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.732238
Potential:      +31.806112
External:        +0.000000
XC:             +75.238658
Entropy (-ST):   -2.706628
Local:           -3.635906
--------------------------
Free energy:   -140.030002
Extrapolated:  -138.676688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42014    1.48299
  0   360     -0.40808    1.43547
  0   361     -0.38585    1.34118
  0   362     -0.36870    1.26333

  1   359     -0.36204    1.23211
  1   360     -0.34300    1.14029
  1   361     -0.32461    1.04922
  1   362     -0.31837    1.01806


Fermi level: -0.31476

No gap

Forces in eV/Ang:
  0 Pd   -0.00620   -0.01810    0.08224
  1 Pd   -0.02002   -0.01314    0.07785
  2 Pd    0.01890    0.03059   -0.04180
  3 Pd    0.00517   -0.01148    0.00545
  4 Pd   -0.02706    0.01263   -0.04945
  5 Pd   -0.01393    0.00148   -0.06825
  6 Pd   -0.01763    0.05179    0.23134
  7 Pd    0.00763   -0.02640    0.09692
  8 Pd   -0.05984   -0.01831    0.10164
  9 Pd    0.00968   -0.02717   -0.01631
 10 Pd   -0.02232   -0.00888   -0.03978
 11 Pd   -0.07326   -0.01820   -0.06108
 12 Pd    0.05316   -0.00312    0.11836
 13 Pd    0.01505    0.01387    0.08381
 14 Au   -0.03966   -0.05388    0.02467
 15 Pd   -0.05472   -0.05315   -0.03496
 16 Pd    0.00458   -0.04804   -0.02914
 17 Pd    0.04992   -0.07805   -0.09351
 18 Au    0.01907   -0.00520    0.12947
 19 Pd    0.04755   -0.04890    0.06407
 20 Au    0.04683    0.00405    0.09554
 21 Pd   -0.02206   -0.04340   -0.02799
 22 Au   -0.00619    0.03624   -0.05375
 23 Pd   -0.06509    0.10385   -0.05133
 24 Pd    0.05027    0.00943    0.04356
 25 Au    0.08610   -0.09234   -0.01625
 26 Au    0.02113   -0.03083   -0.04476
 27 Pd   -0.00906   -0.00787    0.00749
 28 Au    0.01407   -0.00121   -0.14546
 29 Pd   -0.00224    0.04125   -0.02505
 30 Pd   -0.09392   -0.01852    0.00276
 31 Pd   -0.02347    0.08807    0.03667
 32 Pd    0.03404    0.04138   -0.04006
 33 Pd   -0.02008    0.01434   -0.00797
 34 Au    0.00297    0.05141   -0.07270
 35 Pd    0.04829    0.04343   -0.04741
 36 Pd   -0.05586   -0.00748    0.01763
 37 Au    0.01063   -0.02274    0.06263
 38 Pd    0.03333    0.02096   -0.04395
 39 Pd    0.06449    0.04537    0.03439
 40 Pd    0.07263    0.01755   -0.23370
 41 Pd    0.00110    0.01146   -0.07852
 42 Pd    0.01831   -0.02651    0.02208
 43 Pd    0.00985   -0.00010    0.05437
 44 Pd   -0.01532    0.01309   -0.02155
 45 Pd   -0.00300    0.03038    0.01339
 46 Pd   -0.07476   -0.00231   -0.00247
 47 Pd   -0.01881    0.00070   -0.04765

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280920    0.003035   10.107421    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.073158    2.209954   10.116319    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.615346    4.015007   10.844124    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794480    1.880822   10.834198    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260049    3.676675   11.580294    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.500078    1.504134   11.578892    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943637    3.314956   12.472819    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145706    1.120408   12.486232    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729257    2.920618   13.257618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882654    0.750969   13.264713    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375869    2.571054   14.095620    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625258    0.376581   14.091922    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.035345    2.195570   14.900739    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277344    0.000633   14.907021    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.794834    1.814455   15.745887    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617871    4.053976   15.720345    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526920    1.459227   16.540642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299579    3.662740   16.525813    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172980    1.090678   17.505234    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977493    3.322882   17.471760    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.868532    0.740544   18.314660    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700081    2.975432   18.182014    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612501    0.375260   19.010188    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345265    2.632925   18.934344    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879523    4.365719   10.095273    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.726411    6.551263    9.970915    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.169276    8.406289   10.733357    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388579    6.201304   10.856619    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.876731    8.098894   11.485150    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.041526    5.827112   11.572060    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553687    7.708320   12.469866    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768740    5.498398   12.449858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258189    7.310529   13.276257    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492496    5.119903   13.284708    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962019    6.982598   14.083257    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.137165    4.751463   14.095084    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.712082    6.603141   14.906391    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.870681    4.395759   14.928272    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381145    6.236458   15.726523    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.134299    8.422337   15.730923    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.071357    5.849641   16.554087    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912549    8.014895   16.553004    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796318    5.479137   17.457993    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585800    7.648291   17.425928    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483963    5.129630   18.150988    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.270751    7.289653   18.177392    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.140618    4.781884   18.919306    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.956916    6.932392   18.919127    ( 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 21:49:21  -139.014680  -2.15
iter:   2 21:50:53  -141.685089  -2.57  -2.54
iter:   3 21:52:18  -138.816143  -2.94  -2.04
iter:   4 21:53:52  -138.746283  -3.71  -2.79
iter:   5 21:55:24  -138.740478c -4.25  -3.02
iter:   6 21:56:57  -138.739400c -4.46  -3.10
iter:   7 21:58:12  -138.735301c -4.55  -3.15
iter:   8 21:59:36  -138.734328c -4.70  -3.35
iter:   9 22:00:50  -138.736111c -5.09  -3.53
iter:  10 22:01:51  -138.733865c -5.39  -3.42
iter:  11 22:03:04  -138.733486c -5.44  -3.62
iter:  12 22:04:42  -138.733222c -5.66  -3.77
iter:  13 22:06:01  -138.733231c -5.80  -3.86
iter:  14 22:08:05  -138.733075c -6.24  -3.97
iter:  15 22:09:29  -138.733132c -6.36  -4.12c
iter:  16 22:10:34  -138.732957c -6.42  -4.03c
iter:  17 22:11:40  -138.732913c -6.70  -4.21c
iter:  18 22:12:49  -138.732886c -6.98  -4.38c
iter:  19 22:14:00  -138.732911c -7.26  -4.45c
iter:  20 22:15:03  -138.732932c -7.35  -4.47c
iter:  21 22:16:12  -138.732961c -7.37  -4.58c
iter:  22 22:17:18  -138.732976c -7.61c -4.57c

Converged after 22 iterations.

Dipole moment: (-157.200246, -0.443437, 0.002113) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.893861
Potential:      +31.855602
External:        +0.000000
XC:             +75.269922
Entropy (-ST):   -2.692526
Local:           -3.618376
--------------------------
Free energy:   -140.079239
Extrapolated:  -138.732976

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.42763    1.47870
  0   360     -0.41305    1.42058
  0   361     -0.39287    1.33416
  0   362     -0.37483    1.25177

  1   359     -0.36878    1.22322
  1   360     -0.35140    1.13928
  1   361     -0.33328    1.04951
  1   362     -0.32700    1.01815


Fermi level: -0.32337

No gap

Forces in eV/Ang:
  0 Pd    0.01491   -0.03183   -0.02896
  1 Pd    0.01695   -0.01540    0.03594
  2 Pd   -0.04213   -0.00562   -0.01577
  3 Pd   -0.02086   -0.01890    0.02555
  4 Pd    0.02509   -0.01106    0.02355
  5 Pd   -0.04535   -0.01066    0.00699
  6 Pd    0.01826    0.01594    0.10938
  7 Pd    0.03054   -0.03325    0.09234
  8 Pd   -0.09057    0.01370    0.03504
  9 Pd    0.00061   -0.00878   -0.01492
 10 Pd    0.00204   -0.02083   -0.05347
 11 Pd   -0.06360   -0.00239   -0.05635
 12 Pd    0.05806   -0.02490    0.11803
 13 Pd   -0.00494   -0.01451    0.06006
 14 Au   -0.00693   -0.04654    0.00186
 15 Pd   -0.02106   -0.06498    0.00235
 16 Pd   -0.02238   -0.03498   -0.04128
 17 Pd    0.00945   -0.02473   -0.04818
 18 Au    0.00398    0.01496    0.05587
 19 Pd   -0.00013   -0.01709    0.02003
 20 Au    0.04586   -0.02178    0.03287
 21 Pd   -0.02104   -0.06851   -0.00751
 22 Au   -0.01397    0.01769   -0.04360
 23 Pd   -0.02822    0.03051    0.01100
 24 Pd    0.02049    0.01493    0.01153
 25 Au    0.01428   -0.03701   -0.02466
 26 Au    0.01298    0.01161    0.00163
 27 Pd    0.01357    0.03906   -0.03168
 28 Au    0.03170   -0.03595   -0.07528
 29 Pd    0.03977    0.03441    0.00428
 30 Pd   -0.04167   -0.01000    0.04700
 31 Pd   -0.01485    0.02629    0.03473
 32 Pd    0.00015    0.07433   -0.01360
 33 Pd   -0.02666    0.02652   -0.00435
 34 Au    0.01424    0.02500   -0.07440
 35 Pd    0.03420    0.03958   -0.06830
 36 Pd   -0.05224    0.00233    0.05105
 37 Au    0.03357    0.00744    0.06014
 38 Pd    0.02039   -0.00690   -0.03581
 39 Pd    0.08107    0.01622    0.03016
 40 Pd    0.02429    0.00825   -0.09920
 41 Pd   -0.00703    0.02492   -0.06174
 42 Pd   -0.02646    0.01497   -0.04912
 43 Pd   -0.02549    0.03996    0.00057
 44 Pd   -0.00997    0.01733   -0.03574
 45 Pd    0.05140    0.03835    0.00016
 46 Pd   -0.01001    0.01016   -0.01983
 47 Pd   -0.02459    0.00211   -0.01418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282488   -0.001912   10.121044    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074442    2.208869   10.140330    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.614145    4.013376   10.843472    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791551    1.883536   10.840211    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259502    3.676989   11.573963    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495136    1.507747   11.569387    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941434    3.321435   12.499381    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146477    1.117318   12.506221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.719614    2.920911   13.263618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881547    0.749693   13.257724    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374243    2.568907   14.085921    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.618018    0.375932   14.079111    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.040034    2.191217   14.922029    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277497    0.000049   14.919580    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.791364    1.803231   15.752083    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616254    4.045892   15.716895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529261    1.450923   16.532428    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305988    3.655912   16.510898    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174983    1.090546   17.534311    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.980471    3.320743   17.489379    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.873763    0.739419   18.337019    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696732    2.968890   18.177600    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.613166    0.380412   19.000382    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.333388    2.650471   18.923686    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885377    4.364050   10.111053    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740222    6.536376    9.963212    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.171723    8.403733   10.721993    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.390656    6.202875   10.857454    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881421    8.097968   11.450030    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043072    5.830203   11.563652    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541484    7.707457   12.477080    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765068    5.507497   12.455889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257505    7.320549   13.270840    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488315    5.122454   13.284567    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.964188    6.990061   14.063910    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138817    4.757239   14.083216    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.707849    6.603161   14.912484    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875945    4.396319   14.941355    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385093    6.237131   15.719087    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.141345    8.427673   15.738532    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076769    5.848855   16.530910    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916969    8.014250   16.542687    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.796849    5.477549   17.462639    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585768    7.648295   17.435030    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481664    5.132955   18.139283    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276257    7.291673   18.175174    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.131275    4.785652   18.903842    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950773    6.928676   18.902536    ( 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 22:19:03  -138.914775  -2.36
iter:   2 22:20:27  -140.584560  -2.84  -2.65
iter:   3 22:21:53  -138.787402  -3.17  -2.13
iter:   4 22:23:24  -138.762556  -4.10  -2.95
iter:   5 22:24:46  -138.759544c -4.42  -3.15
iter:   6 22:26:11  -138.759469c -4.58  -3.26
iter:   7 22:27:33  -138.758369c -4.79  -3.34
iter:   8 22:29:05  -138.758026c -5.07  -3.46
iter:   9 22:31:04  -138.758434c -5.24  -3.58
iter:  10 22:32:32  -138.756907c -5.50  -3.57
iter:  11 22:33:51  -138.756390c -5.60  -3.77
iter:  12 22:35:14  -138.756252c -6.02  -3.97
iter:  13 22:36:42  -138.756164c -6.19  -4.06c
iter:  14 22:38:13  -138.756161c -6.37  -4.18c
iter:  15 22:39:43  -138.756187c -6.56  -4.22c
iter:  16 22:41:14  -138.756167c -6.89  -4.26c
iter:  17 22:42:35  -138.756183c -7.12  -4.31c
iter:  18 22:44:04  -138.756223c -7.20  -4.46c
iter:  19 22:45:49  -138.756253c -7.31  -4.57c
iter:  20 22:47:14  -138.756261c -7.67c -4.66c

Converged after 20 iterations.

Dipole moment: (-157.096916, -0.299967, 0.002595) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -240.365911
Potential:      +31.362940
External:        +0.000000
XC:             +75.191203
Entropy (-ST):   -2.684793
Local:           -3.602096
--------------------------
Free energy:   -140.098658
Extrapolated:  -138.756261

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43274    1.47675
  0   360     -0.41627    1.41070
  0   361     -0.39722    1.32854
  0   362     -0.37913    1.24562

  1   359     -0.37368    1.21986
  1   360     -0.35731    1.14071
  1   361     -0.33762    1.04314
  1   362     -0.33301    1.02015


Fermi level: -0.32898

No gap

Forces in eV/Ang:
  0 Pd    0.01075   -0.01756   -0.03624
  1 Pd    0.02723   -0.01289    0.00965
  2 Pd   -0.03315   -0.00750    0.01918
  3 Pd   -0.02301   -0.02891    0.02130
  4 Pd    0.02513   -0.00572    0.05395
  5 Pd   -0.01799   -0.02636    0.04478
  6 Pd    0.02189   -0.01318    0.00650
  7 Pd    0.01491   -0.01924    0.02210
  8 Pd   -0.05522    0.02823    0.00587
  9 Pd   -0.00023    0.00522    0.00876
 10 Pd    0.00858   -0.00647   -0.02198
 11 Pd   -0.02928    0.01871   -0.02912
 12 Pd    0.03475   -0.00955    0.05675
 13 Pd   -0.00840   -0.02384    0.03677
 14 Au    0.01330   -0.00248   -0.01924
 15 Pd    0.01426   -0.04611    0.01462
 16 Pd   -0.00983    0.00763   -0.02672
 17 Pd   -0.02994    0.00846   -0.00365
 18 Au   -0.01200    0.02319    0.01127
 19 Pd   -0.02022   -0.00205   -0.01134
 20 Au    0.00684   -0.00888   -0.00669
 21 Pd   -0.01688   -0.02576    0.00012
 22 Au   -0.00506   -0.00667   -0.01704
 23 Pd    0.00681   -0.02320    0.02288
 24 Pd   -0.00997    0.01445   -0.00832
 25 Au   -0.01630    0.00021   -0.01140
 26 Au    0.01379    0.02330    0.02347
 27 Pd    0.01459    0.02650   -0.01758
 28 Au    0.02899   -0.03638   -0.03270
 29 Pd    0.03377    0.01546    0.01174
 30 Pd    0.01520    0.00041    0.02030
 31 Pd    0.01224   -0.02198    0.00844
 32 Pd   -0.01109    0.04275    0.01683
 33 Pd   -0.01682    0.01764   -0.00767
 34 Au   -0.00668    0.00163   -0.02142
 35 Pd    0.01427    0.01581   -0.03250
 36 Pd   -0.01308    0.00091    0.05007
 37 Au    0.01272    0.00223    0.03410
 38 Pd    0.00400   -0.00922   -0.01008
 39 Pd    0.04680   -0.03347    0.00247
 40 Pd   -0.01330    0.01287   -0.00868
 41 Pd   -0.02620    0.00701   -0.03042
 42 Pd   -0.03106    0.01872   -0.05680
 43 Pd   -0.00853    0.03966   -0.02741
 44 Pd   -0.00801    0.01895   -0.03818
 45 Pd    0.02616    0.02913   -0.02198
 46 Pd    0.02198    0.00640   -0.01656
 47 Pd   -0.00031   -0.00249    0.01067

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283795   -0.004645   10.119524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077654    2.207221   10.145365    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610522    4.012484   10.845529    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788474    1.880426   10.843541    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262013    3.676469   11.579004    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492536    1.505209   11.572885    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943455    3.321007   12.504725    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148285    1.114615   12.511612    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711965    2.924223   13.265520    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881432    0.749757   13.257247    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.374862    2.567991   14.081932    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613410    0.377800   14.073414    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.044736    2.189541   14.932225    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276791   -0.002532   14.926319    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792012    1.801257   15.751555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.617461    4.039357   15.717823    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528610    1.450458   16.528276    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303714    3.655605   16.507920    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.174210    1.092982   17.540128    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978912    3.319787   17.490766    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.875384    0.738539   18.339483    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694079    2.964903   18.176703    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.612660    0.380478   18.996659    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332191    2.650745   18.924483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885185    4.365484   10.112551    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740847    6.533872    9.960844    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.173973    8.405844   10.723133    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392515    6.205948   10.855784    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.885226    8.093596   11.440864    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047144    5.832778   11.563777    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.540982    7.707251   12.480019    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765835    5.506895   12.457911    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.256476    7.326906   13.271561    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485653    5.124752   13.283577    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.963928    6.991342   14.057763    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.140888    4.759977   14.077768    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.705572    6.603015   14.919010    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.878091    4.396586   14.947423    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386217    6.236292   15.716889    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147559    8.425008   15.740460    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076194    5.850157   16.525758    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.914523    8.015183   16.537843    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793508    5.479204   17.456974    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.585066    7.652855   17.433447    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.480330    5.135758   18.133076    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279729    7.295478   18.172171    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.132135    4.786890   18.899669    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.949956    6.927797   18.901108    ( 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 22:49:11  -138.866552  -3.09
iter:   2 22:50:39  -139.739441  -3.16  -2.75
iter:   3 22:52:01  -138.815934  -3.43  -2.25
iter:   4 22:53:20  -138.767583  -4.52  -2.86
iter:   5 22:54:33  -138.763285c -5.15  -3.27
iter:   6 22:55:54  -138.762181c -5.22  -3.45
iter:   7 22:57:12  -138.762045c -5.27  -3.61
iter:   8 22:58:22  -138.762254c -5.68  -3.78
iter:   9 22:59:46  -138.762567c -6.05  -3.87
iter:  10 23:00:45  -138.762131c -6.25  -3.82
iter:  11 23:01:43  -138.761926c -6.19  -4.02c
iter:  12 23:02:45  -138.761824c -6.56  -4.23c
iter:  13 23:03:58  -138.761760c -6.95  -4.34c
iter:  14 23:04:58  -138.761750c -6.96  -4.46c
iter:  15 23:06:04  -138.761759c -7.13  -4.55c
iter:  16 23:07:20  -138.761790c -7.44c -4.68c

Converged after 16 iterations.

Dipole moment: (-156.840095, -0.069246, 0.004272) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10001714.413917)

Kinetic:       -239.858012
Potential:      +30.927274
External:        +0.000000
XC:             +75.101772
Entropy (-ST):   -2.685511
Local:           -3.590069
--------------------------
Free energy:   -140.104546
Extrapolated:  -138.761790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   359     -0.43329    1.47739
  0   360     -0.41721    1.41296
  0   361     -0.39739    1.32757
  0   362     -0.37998    1.24776

  1   359     -0.37451    1.22192
  1   360     -0.35790    1.14167
  1   361     -0.33732    1.03971
  1   362     -0.33374    1.02182


Fermi level: -0.32937

No gap

Forces in eV/Ang:
  0 Pd    0.00860   -0.00000   -0.00931
  1 Pd    0.00716   -0.00328    0.00172
  2 Pd   -0.00075   -0.01278    0.01862
  3 Pd   -0.00198   -0.00921    0.00677
  4 Pd    0.00605   -0.00220    0.02826
  5 Pd    0.00201   -0.01129    0.02827
  6 Pd    0.00313   -0.00750   -0.00798
  7 Pd   -0.00140   -0.00278   -0.00143
  8 Pd   -0.00480    0.01486    0.00020
  9 Pd    0.00187    0.00230    0.01203
 10 Pd    0.00835    0.00149   -0.00190
 11 Pd   -0.00085    0.00662   -0.01731
 12 Pd   -0.00543   -0.00616    0.01325
 13 Pd    0.00148   -0.00023    0.00878
 14 Au    0.01050    0.00411   -0.00940
 15 Pd    0.01405   -0.01293   -0.00692
 16 Pd   -0.00092    0.01356   -0.01220
 17 Pd   -0.01607    0.01053   -0.00138
 18 Au   -0.00320    0.01503   -0.00864
 19 Pd   -0.01700   -0.00096   -0.01112
 20 Au   -0.00734   -0.00211   -0.01498
 21 Pd   -0.00260    0.00845   -0.00033
 22 Au   -0.00199   -0.01322   -0.01103
 23 Pd   -0.00142   -0.00062    0.00622
 24 Pd   -0.01378   -0.00485   -0.00947
 25 Au   -0.00172    0.00043   -0.00492
 26 Au    0.00094    0.00815    0.01772
 27 Pd    0.01218    0.00412    0.00239
 28 Au    0.01961   -0.01831   -0.01286
 29 Pd    0.00711    0.00138    0.00287
 30 Pd    0.01551    0.00001    0.00649
 31 Pd    0.01301   -0.01068    0.00800
 32 Pd   -0.01211    0.00355    0.00988
 33 Pd    0.00026    0.00887    0.00349
 34 Au    0.00554   -0.01018   -0.00860
 35 Pd   -0.00037   -0.00106   -0.00008
 36 Pd    0.00437   -0.00154    0.00424
 37 Au   -0.00825    0.00573   -0.00095
 38 Pd   -0.00310   -0.00993   -0.01324
 39 Pd    0.00539   -0.01439   -0.00519
 40 Pd   -0.01834    0.00171    0.00578
 41 Pd   -0.01972    0.00279   -0.00697
 42 Pd   -0.00766    0.00765   -0.02232
 43 Pd    0.00138    0.01720   -0.01610
 44 Pd   -0.00135    0.00316   -0.01733
 45 Pd    0.00378    0.00646   -0.01730
 46 Pd    0.00268    0.00823   -0.01454
 47 Pd    0.00497   -0.00281    0.00404

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.086    30.086   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    131.809   131.809   1.1% |
Hamiltonian:                                23.132     0.084   0.0% |
 Atomic:                                     7.560     6.368   0.1% |
  XC Correction:                             1.192     1.192   0.0% |
 Calculate atomic Hamiltonians:             10.397    10.397   0.1% |
 Communicate:                                0.011     0.011   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.048     0.048   0.0% |
 XC 3D grid:                                 5.030     5.030   0.0% |
LCAO initialization:                        92.212     0.285   0.0% |
 LCAO eigensolver:                           5.819     0.002   0.0% |
  Calculate projections:                     0.053     0.053   0.0% |
  DenseAtomicCorrection:                     0.041     0.041   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.422     0.422   0.0% |
  Potential matrix:                          5.259     5.259   0.0% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              85.028    85.028   0.7% |
 Set positions (LCAO WFS):                   1.079     0.233   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.584     0.584   0.0% |
  ST tci:                                    0.210     0.210   0.0% |
  mktci:                                     0.050     0.050   0.0% |
PWDescriptor:                                0.591     0.591   0.0% |
Redistribute:                                0.030     0.030   0.0% |
SCF-cycle:                               11873.888   804.664   6.6% |--|
 Davidson:                                9645.640  1799.690  14.8% |-----|
  Apply H:                                1022.241  1006.350   8.3% |--|
   HMM T:                                   15.891    15.891   0.1% |
  Subspace diag:                          1702.853     0.043   0.0% |
   calc_h_matrix:                         1264.686   270.087   2.2% ||
    Apply H:                               994.598   977.957   8.0% |--|
     HMM T:                                 16.641    16.641   0.1% |
   diagonalize:                             53.549    53.549   0.4% |
   rotate_psi:                             384.575   384.575   3.2% ||
  calc. matrices:                         3688.855  1685.228  13.8% |-----|
   Apply H:                               2003.627  1970.948  16.2% |-----|
    HMM T:                                  32.679    32.679   0.3% |
  diagonalize:                             777.234   777.234   6.4% |--|
  rotate_psi:                              654.767   654.767   5.4% |-|
 Density:                                  895.067     0.008   0.0% |
  Atomic density matrices:                   1.892     1.892   0.0% |
  Mix:                                     348.068   348.068   2.9% ||
  Multipole moments:                         0.126     0.126   0.0% |
  Pseudo density:                          544.973   544.965   4.5% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              496.496     2.307   0.0% |
  Atomic:                                   73.132    45.029   0.4% |
   XC Correction:                           28.104    28.104   0.2% |
  Calculate atomic Hamiltonians:           285.301   285.301   2.3% ||
  Communicate:                               0.092     0.092   0.0% |
  Poisson:                                   1.225     1.225   0.0% |
  XC 3D grid:                              134.438   134.438   1.1% |
 Orthonormalize:                            32.021     0.003   0.0% |
  calc_s_matrix:                             5.511     5.511   0.0% |
  inverse-cholesky:                          1.184     1.184   0.0% |
  projections:                              17.376    17.376   0.1% |
  rotate_psi_s:                              7.947     7.947   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      46.341    46.341   0.4% |
-------------------------------------------------------------------
Total:                                             12198.091 100.0%

Memory usage: 1.34 GiB
Date: Thu Mar 23 23:07:44 2023
