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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    51523
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: 222.59 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:22:12  -174.792718
iter:   2 14:23:24  -162.794163  -1.28  -1.20
iter:   3 14:24:37  -156.237798  -1.64  -1.27
iter:   4 14:25:49  -187.626081  -0.68  -1.31
iter:   5 14:27:02  -144.292842  -1.02  -1.32
iter:   6 14:28:14  -139.820569  -1.82  -1.75
iter:   7 14:29:26  -138.518498  -2.28  -1.78
iter:   8 14:30:38  -135.127891  -1.94  -1.86
iter:   9 14:31:50  -134.834277  -2.38  -2.00
iter:  10 14:33:01  -134.786601c -2.70  -2.10
iter:  11 14:34:18  -134.770302c -3.20  -2.20
iter:  12 14:35:32  -135.129916  -3.07  -2.24
iter:  13 14:36:46  -134.442867  -2.92  -2.22
iter:  14 14:38:00  -134.354650  -3.37  -2.43
iter:  15 14:39:14  -134.327715c -3.78  -2.62
iter:  16 14:40:28  -134.316593c -4.05  -2.76
iter:  17 14:41:42  -134.352591c -4.03  -2.87
iter:  18 14:42:56  -134.311347c -3.99  -2.77
iter:  19 14:44:10  -134.304875c -4.65  -3.01
iter:  20 14:45:24  -134.301524c -4.70  -3.14
iter:  21 14:46:38  -134.300691c -4.97  -3.26
iter:  22 14:47:52  -134.300981c -5.24  -3.39
iter:  23 14:49:06  -134.300271c -5.72  -3.47
iter:  24 14:50:20  -134.300511c -5.97  -3.51
iter:  25 14:51:34  -134.300230c -5.46  -3.56
iter:  26 14:52:49  -134.299608c -5.90  -3.77
iter:  27 14:54:02  -134.299653c -5.99  -3.83
iter:  28 14:55:16  -134.299600c -6.71  -4.04c
iter:  29 14:56:30  -134.299433c -6.40  -4.12c
iter:  30 14:57:44  -134.299684c -6.71  -4.07c
iter:  31 14:58:59  -134.299447c -6.74  -4.11c
iter:  32 15:00:14  -134.299416c -6.93  -4.47c
iter:  33 15:01:29  -134.299480c -7.67c -4.58c

Converged after 33 iterations.

Dipole moment: (-157.858590, -0.441677, 0.037523) |e|*Ang

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

Kinetic:       -225.969623
Potential:      +27.746414
External:        +0.000000
XC:             +68.587667
Entropy (-ST):   -2.617887
Local:           -3.354995
--------------------------
Free energy:   -135.608423
Extrapolated:  -134.299480

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48468    1.51098
  0   350     -0.46642    1.44044
  0   351     -0.45487    1.39272
  0   352     -0.40398    1.15917

  1   349     -0.42802    1.27360
  1   350     -0.41019    1.18931
  1   351     -0.39275    1.10405
  1   352     -0.37195    1.00040


Fermi level: -0.37187

No gap

Forces in eV/Ang:
  0 Pd    0.06122   -0.11789    0.50474
  1 Pd    0.08978   -0.14484    0.30064
  2 Au    0.29780   -0.20011   -0.52062
  3 Pd   -0.04319   -0.27463    0.13600
  4 Au    0.04634   -0.10190   -0.74629
  5 Pd   -0.08643   -0.23422   -0.21013
  6 Pd   -0.03919   -0.27582    0.04919
  7 Pd    0.06010   -0.09087   -0.17910
  8 Pd    0.02036   -0.29161    0.28661
  9 Pd    0.07404   -0.04349    0.00505
 10 Pd   -0.18263   -0.01394   -0.00297
 11 Pd   -0.23950   -0.02589   -0.08836
 12 Pd    0.18047   -0.00104    0.02876
 13 Au    0.11676   -0.10724   -0.20606
 14 Pd   -0.28490   -0.01040   -0.31427
 15 Pd   -0.01761    0.26780   -0.22008
 16 Au    0.23323    0.06478   -0.11569
 17 Pd    0.21164    0.13395    0.36587
 18 Pd    0.23301    0.24309    0.31261
 19 Pd   -0.07656   -0.06037   -0.03291
 20 Pd   -0.19269   -0.02004   -0.09865
 21 Au   -0.32207    0.44105    0.43766
 22 Au   -0.04331   -0.27297    0.28066
 23 Pd   -0.03982   -0.01663   -0.35628
 24 Au   -0.23406   -0.10247   -0.31114
 25 Pd    0.11218    0.19494    0.23045
 26 Pd   -0.01444    0.04351    0.18678
 27 Pd    0.00566    0.27686    0.03670
 28 Pd   -0.09781    0.25943   -0.24192
 29 Pd   -0.14531    0.28172   -0.36756
 30 Pd    0.02169    0.16363   -0.18715
 31 Au   -0.11261    0.33029    0.26011
 32 Pd    0.08404    0.08453   -0.11077
 33 Pd   -0.00053    0.10254    0.27392
 34 Pd    0.01884    0.24850    0.10820
 35 Au    0.07206    0.09585    0.30517
 36 Pd   -0.07309   -0.07521    0.06064
 37 Pd    0.08709   -0.07189    0.14364
 38 Pd   -0.10262   -0.16492    0.05490
 39 Pd    0.21061    0.11783   -0.14543
 40 Pd    0.15359   -0.14387    0.26821
 41 Pd   -0.12136   -0.34409   -0.08710
 42 Pd   -0.09247    0.07462    0.11002
 43 Pd    0.02656   -0.31804    0.33389
 44 Pd    0.05977    0.00717   -0.24203
 45 Au   -0.01453   -0.11196    0.23592
 46 Pd    0.10017    0.20254   -0.51004

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.287008   -0.011789   10.050474    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085050    2.184161   10.030064    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.617886    4.010838   10.767324    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788601    1.804741   10.832987    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.285520    3.654218   11.564145    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477057    1.442341   11.617760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969746    3.270385   12.463079    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.184489    1.090236   12.440250    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692549    2.902366   13.306207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.902732    0.728533   13.278052    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365030    2.563692   14.096637    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.564157    0.363852   14.088097    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094119    2.198541   14.919195    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.292562   -0.010724   14.895714    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764431    1.831164   15.704279    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586346    4.057629   15.713698    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509023    1.472242   16.543524    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302050    3.677803   16.591680    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201780    1.123631   17.405740    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966009    3.291931   17.371188    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.876058    0.730878   18.184001    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.658307    2.975631   18.237632    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.583776    0.339144   19.041319    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.379311    2.563423   18.977625    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.847852    4.387043    9.968886    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.677662    6.615429   10.023045    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177035    8.432490   10.838065    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383859    6.257180   10.823056    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.861478    8.087642   11.614581    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.061541    5.891226   11.602017    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.566206    7.711621   12.439445    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.757590    5.529641   12.484170    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.289290    7.337270   13.266470    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485647    5.140426   13.304939    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975550    6.987226   14.107753    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.185685    4.773316   14.127450    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659136    6.588414   14.922384    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879967    4.390101   14.930684    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373031    6.213002   15.741196    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.199540    8.439922   15.721164    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091431    5.848667   16.581914    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859122    8.027290   16.546383    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.759605    5.504075   17.385482    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566693    7.663454   17.407869    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491677    5.130888   18.169663    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.279433    7.317620   18.217458    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983682    6.982630   18.962249    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:03:24  -138.888600  -1.43
iter:   2 15:04:42  -143.592116  -1.76  -1.94
iter:   3 15:06:00  -138.518092  -1.96  -1.80
iter:   4 15:07:20  -135.179969  -2.73  -1.97
iter:   5 15:08:38  -134.834023  -3.00  -2.38
iter:   6 15:09:57  -134.729098  -3.44  -2.50
iter:   7 15:11:16  -134.669874c -3.42  -2.62
iter:   8 15:12:35  -134.654616c -3.55  -2.79
iter:   9 15:13:53  -134.651237c -4.24  -2.96
iter:  10 15:15:11  -134.663312c -4.53  -3.04
iter:  11 15:16:30  -134.649536c -4.73  -2.97
iter:  12 15:17:49  -134.644999c -4.55  -3.10
iter:  13 15:19:08  -134.645847c -4.87  -3.31
iter:  14 15:20:28  -134.645904c -5.29  -3.43
iter:  15 15:21:48  -134.644823c -5.25  -3.54
iter:  16 15:23:09  -134.644643c -5.32  -3.62
iter:  17 15:24:29  -134.644595c -5.76  -3.74
iter:  18 15:25:50  -134.644694c -6.04  -3.76
iter:  19 15:27:09  -134.644271c -6.18  -3.70
iter:  20 15:28:28  -134.644076c -6.13  -3.87
iter:  21 15:29:48  -134.643846c -6.58  -4.00c
iter:  22 15:31:06  -134.643870c -6.63  -4.08c
iter:  23 15:32:25  -134.643835c -6.83  -4.13c
iter:  24 15:33:42  -134.643876c -6.57  -4.21c
iter:  25 15:34:59  -134.643884c -7.05  -4.14c
iter:  26 15:36:17  -134.643904c -7.06  -4.34c
iter:  27 15:37:34  -134.643877c -7.17  -4.55c
iter:  28 15:38:52  -134.643933c -7.61c -4.63c

Converged after 28 iterations.

Dipole moment: (-155.563237, 0.614336, 0.029498) |e|*Ang

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

Kinetic:       -237.179042
Potential:      +37.386543
External:        +0.000000
XC:             +69.816601
Entropy (-ST):   -2.615018
Local:           -3.360526
--------------------------
Free energy:   -135.951442
Extrapolated:  -134.643933

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49297    1.49539
  0   350     -0.47243    1.41404
  0   351     -0.46155    1.36800
  0   352     -0.41207    1.13783

  1   349     -0.43748    1.25965
  1   350     -0.42063    1.17953
  1   351     -0.40059    1.08114
  1   352     -0.38351    0.99592


Fermi level: -0.38433

No gap

Forces in eV/Ang:
  0 Pd    0.05093   -0.03238    0.17919
  1 Pd    0.12106   -0.15271    0.06921
  2 Au   -0.07887   -0.03190   -0.14401
  3 Pd    0.02004    0.00235    0.05585
  4 Au    0.01250    0.07582   -0.23169
  5 Pd   -0.06018   -0.03240   -0.12397
  6 Pd   -0.00596    0.07926    0.03983
  7 Pd   -0.03687    0.07387    0.08146
  8 Pd    0.03539    0.05743   -0.10448
  9 Pd   -0.03414   -0.04882   -0.03739
 10 Pd    0.07503    0.05106   -0.14416
 11 Pd    0.00301   -0.07891    0.03275
 12 Pd   -0.09895   -0.00582   -0.02489
 13 Au    0.03229   -0.05374    0.05625
 14 Pd    0.08460    0.00257    0.11356
 15 Pd   -0.03490   -0.04174    0.05788
 16 Au   -0.11484   -0.05274    0.05448
 17 Pd    0.12911    0.07185    0.16145
 18 Pd    0.09796   -0.01198    0.11236
 19 Pd    0.01427   -0.02805    0.04948
 20 Pd    0.01531    0.05499   -0.08490
 21 Au   -0.11946    0.03360    0.12039
 22 Au   -0.03189    0.01865   -0.03707
 23 Pd   -0.14146   -0.03770   -0.21710
 24 Au    0.00473   -0.04085    0.03809
 25 Pd    0.00746    0.00456    0.18660
 26 Pd    0.04471    0.02402    0.04220
 27 Pd   -0.01685    0.02798    0.06547
 28 Pd   -0.05301    0.07263   -0.18756
 29 Pd   -0.02213    0.02693   -0.14887
 30 Pd   -0.05573    0.04111    0.07882
 31 Au   -0.06274   -0.09257   -0.11334
 32 Pd    0.06699   -0.04139    0.01810
 33 Pd    0.03922   -0.03535   -0.13616
 34 Pd   -0.06690    0.02894   -0.01126
 35 Au    0.03982   -0.02654   -0.10984
 36 Pd   -0.00049    0.10827    0.07972
 37 Pd    0.00585    0.02214    0.02681
 38 Pd    0.06383    0.08359    0.07041
 39 Pd   -0.03619   -0.06881    0.02168
 40 Pd   -0.01994   -0.08183    0.14655
 41 Pd    0.09465    0.04391   -0.03851
 42 Pd   -0.00742   -0.01335    0.10158
 43 Pd    0.00883   -0.02427    0.15154
 44 Pd    0.01425   -0.06070   -0.09650
 45 Au   -0.01766   -0.03658    0.05232
 46 Pd    0.03404    0.12682   -0.23366

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293973   -0.017623   10.080129    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.100612    2.163968   10.043399    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614089    4.003596   10.741445    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.790143    1.800123   10.841850    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.287786    3.661150   11.524134    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468576    1.434434   11.599720    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968361    3.274618   12.468548    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181306    1.097139   12.446459    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696993    2.903799   13.299258    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900112    0.722128   13.273829    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.370434    2.569334   14.079954    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560240    0.354289   14.090302    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085917    2.197851   14.916836    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.298366   -0.018831   14.898535    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769118    1.831276   15.711784    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582006    4.057581   15.716457    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499928    1.467312   16.547749    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.320710    3.688475   16.616816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217227    1.126577   17.424266    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966292    3.287621   17.376310    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874394    0.736864   18.172451    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638794    2.987359   18.259310    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.579326    0.336435   19.042038    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362285    2.558778   18.946241    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.844231    4.380507    9.967741    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.680520    6.619425   10.048672    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181936    8.436035   10.846257    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382016    6.265336   10.831262    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.853621    8.100638   11.588640    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056401    5.899348   11.578302    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560164    7.719276   12.445205    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.748348    5.524843   12.475727    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298513    7.334000   13.266587    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490162    5.138174   13.294109    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968168    6.994988   14.108380    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.191561    4.771961   14.120213    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657778    6.599564   14.932659    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882192    4.391375   14.936334    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378567    6.219708   15.750295    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.199115    8.434082   15.721076    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091865    5.836667   16.603594    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.867880    8.026230   16.540390    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.757103    5.503864   17.399158    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568184    7.654993   17.431293    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494384    5.124014   18.154223    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.277137    7.311408   18.227693    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989392    7.000865   18.926218    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:40:42  -135.965459  -2.05
iter:   2 15:42:00  -135.330221  -2.30  -2.20
iter:   3 15:43:17  -134.824321  -3.13  -2.42
iter:   4 15:44:33  -134.849303  -3.64  -2.70
iter:   5 15:45:50  -134.746175c -4.03  -2.65
iter:   6 15:47:07  -134.736464c -4.09  -2.99
iter:   7 15:48:23  -134.733849c -4.57  -3.11
iter:   8 15:49:40  -134.731703c -4.44  -3.19
iter:   9 15:50:57  -134.731377c -5.01  -3.38
iter:  10 15:52:13  -134.733373c -5.18  -3.47
iter:  11 15:53:30  -134.733055c -5.20  -3.43
iter:  12 15:54:47  -134.730935c -5.27  -3.43
iter:  13 15:56:03  -134.731162c -5.81  -3.74
iter:  14 15:57:20  -134.730921c -5.99  -3.79
iter:  15 15:58:36  -134.730743c -5.97  -3.92
iter:  16 15:59:52  -134.730786c -6.28  -4.11c
iter:  17 16:01:09  -134.730652c -6.45  -4.09c
iter:  18 16:02:26  -134.730545c -6.70  -4.09c
iter:  19 16:03:44  -134.730574c -6.93  -4.31c
iter:  20 16:05:00  -134.730495c -7.13  -4.36c
iter:  21 16:06:17  -134.730486c -7.08  -4.46c
iter:  22 16:07:34  -134.730508c -7.47c -4.58c

Converged after 22 iterations.

Dipole moment: (-154.466821, 1.650637, 0.024997) |e|*Ang

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

Kinetic:       -237.996471
Potential:      +37.958520
External:        +0.000000
XC:             +69.956492
Entropy (-ST):   -2.603427
Local:           -3.347336
--------------------------
Free energy:   -136.032221
Extrapolated:  -134.730508

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50227    1.49616
  0   350     -0.47978    1.40678
  0   351     -0.46789    1.35603
  0   352     -0.42014    1.13277

  1   349     -0.44405    1.24786
  1   350     -0.42545    1.15873
  1   351     -0.40492    1.05742
  1   352     -0.39372    1.00146


Fermi level: -0.39343

No gap

Forces in eV/Ang:
  0 Pd    0.04324   -0.00040    0.05370
  1 Pd    0.09082   -0.10970    0.01184
  2 Au   -0.04593   -0.01123   -0.08868
  3 Pd    0.01214    0.06120    0.00214
  4 Au   -0.00426    0.03356   -0.14994
  5 Pd   -0.01655    0.03225   -0.07244
  6 Pd   -0.01337    0.06225    0.02233
  7 Pd   -0.04183    0.06346    0.10383
  8 Pd    0.02417    0.03477   -0.05857
  9 Pd   -0.01381    0.03214    0.03775
 10 Pd    0.03187    0.00602   -0.03380
 11 Pd    0.03405    0.01902   -0.01837
 12 Pd   -0.04115   -0.01096    0.03019
 13 Au   -0.02582    0.04396    0.11649
 14 Pd    0.03902    0.01641    0.03064
 15 Pd    0.02770   -0.04854    0.01502
 16 Au    0.00859   -0.01097   -0.08384
 17 Pd    0.04783    0.00399   -0.01182
 18 Pd   -0.01455   -0.04868    0.01832
 19 Pd    0.02758   -0.00416    0.03351
 20 Pd    0.04098    0.02718   -0.03912
 21 Au   -0.05777   -0.01662    0.08436
 22 Au   -0.02162    0.06269   -0.02681
 23 Pd   -0.11429   -0.02311   -0.07874
 24 Au    0.00479   -0.04307    0.02642
 25 Pd   -0.00367   -0.00415    0.08560
 26 Pd    0.01633   -0.00593   -0.00251
 27 Pd   -0.02142   -0.01878    0.03424
 28 Pd   -0.00664   -0.03398   -0.08656
 29 Pd    0.01984   -0.00019   -0.08692
 30 Pd   -0.06224   -0.01627    0.16949
 31 Au   -0.03095   -0.01148    0.01346
 32 Pd   -0.00697   -0.03232    0.02312
 33 Pd   -0.00676   -0.00629   -0.07882
 34 Pd   -0.00572   -0.06889   -0.05071
 35 Au   -0.00369    0.00003   -0.06202
 36 Pd    0.02251   -0.01672   -0.00710
 37 Pd   -0.00518    0.04151    0.01070
 38 Pd    0.05591    0.00311   -0.02564
 39 Pd   -0.01396   -0.04100    0.04647
 40 Pd   -0.02218   -0.04999    0.00088
 41 Pd    0.05126    0.04814   -0.06531
 42 Pd    0.01863   -0.01886    0.05240
 43 Pd    0.00787    0.03656    0.09373
 44 Pd   -0.01775   -0.05527   -0.01420
 45 Au   -0.00145   -0.00331    0.04513
 46 Pd   -0.00009    0.07906   -0.05803

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303931   -0.021055   10.104669    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.121457    2.137898   10.053283    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.608653    3.997087   10.712632    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792151    1.805132   10.846849    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.288434    3.667859   11.478196    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461982    1.434135   11.579583    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965349    3.283003   12.474558    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174228    1.108637   12.463097    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702613    2.906693   13.290574    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897776    0.724371   13.278258    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375468    2.572185   14.068551    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.561621    0.353511   14.087295    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078387    2.195871   14.921010    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.297666   -0.016030   14.915638    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773933    1.833778   15.716002    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584580    4.052784   15.717494    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.500421    1.464480   16.534934    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337233    3.694400   16.627982    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.223033    1.122589   17.437182    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969908    3.284761   17.383078    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.878176    0.743091   18.161074    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.619238    2.993680   18.285040    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573861    0.342390   19.041061    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337758    2.553290   18.918714    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.841193    4.370296    9.968181    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682169    6.622288   10.073848    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186127    8.436857   10.850818    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378049    6.268286   10.840002    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848688    8.102785   11.563077    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056103    5.905249   11.552169    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548441    7.721242   12.471883    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738944    5.524781   12.477505    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301667    7.328637   13.269083    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490741    5.137449   13.280706    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964781    6.989645   14.101806    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.193884    4.772483   14.111080    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660039    6.600212   14.935929    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883110    4.397584   14.941584    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388260    6.220899   15.750172    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.198996    8.426774   15.726790    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090169    5.822947   16.614458    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877821    8.029756   16.527057    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.758136    5.501620   17.413510    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570241    7.654283   17.458032    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493220    5.112926   18.143822    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275920    7.307446   18.240980    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.992514    7.022030   18.898620    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:09:25  -135.384140  -2.16
iter:   2 16:10:42  -138.851216  -2.29  -2.34
iter:   3 16:11:58  -135.146867  -2.68  -1.98
iter:   4 16:13:15  -134.806249  -3.41  -2.51
iter:   5 16:14:30  -134.785245  -3.90  -2.97
iter:   6 16:15:47  -134.783111c -4.27  -3.06
iter:   7 16:17:03  -134.776647c -4.58  -3.17
iter:   8 16:18:19  -134.775779c -4.75  -3.29
iter:   9 16:19:35  -134.775342c -5.06  -3.42
iter:  10 16:20:51  -134.775196c -5.20  -3.54
iter:  11 16:22:08  -134.775482c -5.46  -3.62
iter:  12 16:23:24  -134.774696c -5.60  -3.64
iter:  13 16:24:40  -134.774612c -6.02  -3.85
iter:  14 16:25:56  -134.774723c -6.09  -3.93
iter:  15 16:27:12  -134.774470c -6.15  -3.97
iter:  16 16:28:28  -134.774433c -6.56  -4.13c
iter:  17 16:29:46  -134.774378c -6.68  -4.19c
iter:  18 16:31:03  -134.774351c -6.73  -4.27c
iter:  19 16:32:20  -134.774371c -7.24  -4.35c
iter:  20 16:33:38  -134.774366c -7.20  -4.39c
iter:  21 16:34:56  -134.774381c -7.25  -4.56c
iter:  22 16:36:14  -134.774407c -7.51c -4.73c

Converged after 22 iterations.

Dipole moment: (-154.113072, 1.950177, 0.020413) |e|*Ang

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

Kinetic:       -238.700324
Potential:      +38.459080
External:        +0.000000
XC:             +70.092359
Entropy (-ST):   -2.590693
Local:           -3.330176
--------------------------
Free energy:   -136.069753
Extrapolated:  -134.774407

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51234    1.49375
  0   350     -0.48841    1.39807
  0   351     -0.47650    1.34678
  0   352     -0.43070    1.13204

  1   349     -0.45186    1.23416
  1   350     -0.43274    1.14201
  1   351     -0.41237    1.04112
  1   352     -0.40499    1.00426


Fermi level: -0.40414

No gap

Forces in eV/Ang:
  0 Pd    0.01090    0.00078    0.01729
  1 Pd    0.02146   -0.03754   -0.01427
  2 Au   -0.01095    0.02954   -0.01931
  3 Pd    0.01434    0.03449   -0.01037
  4 Au    0.00454   -0.01996   -0.03808
  5 Pd    0.02925    0.03778   -0.00406
  6 Pd   -0.02924    0.02177    0.01120
  7 Pd   -0.02554    0.01621    0.06335
  8 Pd    0.00781    0.04637   -0.00016
  9 Pd    0.00452    0.03057    0.04798
 10 Pd   -0.00135    0.04662   -0.03243
 11 Pd   -0.01219    0.04668   -0.06629
 12 Pd    0.03282    0.01874    0.05358
 13 Au    0.01493   -0.00930    0.07658
 14 Pd    0.01351    0.03818   -0.03250
 15 Pd    0.03741   -0.03205   -0.01820
 16 Au   -0.00176    0.04359   -0.04636
 17 Pd   -0.02714   -0.05108   -0.09534
 18 Pd   -0.05027   -0.03894   -0.00305
 19 Pd    0.00562    0.00318    0.01338
 20 Pd    0.01600   -0.00376    0.00746
 21 Au    0.01408   -0.03781    0.02052
 22 Au   -0.00393    0.07833   -0.02453
 23 Pd   -0.05398   -0.01051    0.02579
 24 Au    0.00647   -0.01042    0.00821
 25 Pd    0.00628   -0.01184    0.00583
 26 Pd   -0.00432   -0.02905    0.01296
 27 Pd   -0.03271   -0.02833    0.00686
 28 Pd    0.01207   -0.02863    0.02236
 29 Pd    0.01676   -0.03174   -0.02171
 30 Pd   -0.00083    0.00550    0.09491
 31 Au    0.01638   -0.02975    0.02103
 32 Pd   -0.05300    0.03721    0.02450
 33 Pd   -0.02236   -0.04251   -0.02675
 34 Pd    0.00987   -0.01506   -0.03247
 35 Au   -0.04317   -0.02976   -0.06478
 36 Pd    0.04482   -0.06330    0.03132
 37 Pd    0.00891   -0.01015    0.00967
 38 Pd   -0.00614   -0.02190   -0.02350
 39 Pd    0.01770   -0.02626    0.02099
 40 Pd    0.00540    0.03290   -0.06434
 41 Pd    0.01548    0.00442   -0.06384
 42 Pd    0.03486    0.00859   -0.01823
 43 Pd    0.00186    0.02243    0.02178
 44 Pd   -0.02344   -0.00625    0.01821
 45 Au   -0.00216   -0.00322    0.01212
 46 Pd   -0.01983    0.02412    0.05474

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.307759   -0.022270   10.114549    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.129408    2.126577   10.054925    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.606094    3.998592   10.702217    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794368    1.809462   10.847543    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.289369    3.667380   11.460897    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463337    1.437589   11.573497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961166    3.287415   12.477572    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169627    1.113295   12.474148    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705026    2.912779   13.288382    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897643    0.727644   13.284255    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376720    2.578892   14.060796    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559850    0.357835   14.079085    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080146    2.197694   14.927859    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.300051   -0.017650   14.927944    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776800    1.838774   15.713586    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588976    4.048237   15.715732    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.499327    1.468659   16.527663    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339050    3.690596   16.621550    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219899    1.117694   17.441288    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971198    3.284131   17.386410    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880462    0.744388   18.158651    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.615203    2.991771   18.294556    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.571929    0.352341   19.038157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325143    2.550555   18.913331    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840938    4.366517    9.968983    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683575    6.621899   10.081893    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186887    8.433955   10.854167    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373253    6.266458   10.843275    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.848341    8.101340   11.558294    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057401    5.903512   11.542234    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545656    7.723186   12.488356    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738185    5.520785   12.479439    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296975    7.331824   13.272406    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488693    5.132023   13.274078    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964533    6.987936   14.096923    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189831    4.768895   14.101063    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665593    6.594026   14.941445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884623    4.397547   14.944344    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389778    6.219200   15.748422    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.201123    8.421761   15.730203    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090637    5.823095   16.611241    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882332    8.030626   16.516432    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762151    5.502269   17.415403    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570996    7.655736   17.468031    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490559    5.109498   18.142341    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.275183    7.305621   18.245968    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.991377    7.030709   18.896084    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 16:38:05  -134.852216  -2.82
iter:   2 16:39:23  -135.074716  -3.39  -2.83
iter:   3 16:40:41  -134.861378c -3.66  -2.51
iter:   4 16:41:58  -134.792150c -4.45  -2.80
iter:   5 16:43:15  -134.790647c -4.82  -3.34
iter:   6 16:44:31  -134.789645c -5.06  -3.42
iter:   7 16:45:49  -134.788842c -5.08  -3.50
iter:   8 16:47:05  -134.788921c -5.47  -3.66
iter:   9 16:48:23  -134.788900c -5.65  -3.76
iter:  10 16:49:39  -134.788890c -5.90  -3.79
iter:  11 16:50:56  -134.788585c -6.10  -3.87
iter:  12 16:52:13  -134.788557c -6.33  -4.07c
iter:  13 16:53:30  -134.788459c -6.59  -4.18c
iter:  14 16:54:47  -134.788444c -6.70  -4.30c
iter:  15 16:56:04  -134.788335c -6.81  -4.42c
iter:  16 16:57:21  -134.788386c -7.13  -4.52c
iter:  17 16:58:37  -134.788330c -7.41c -4.41c

Converged after 17 iterations.

Dipole moment: (-153.948667, 2.126875, 0.019108) |e|*Ang

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

Kinetic:       -238.488929
Potential:      +38.228392
External:        +0.000000
XC:             +70.078367
Entropy (-ST):   -2.587045
Local:           -3.312637
--------------------------
Free energy:   -136.081852
Extrapolated:  -134.788330

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51553    1.49353
  0   350     -0.49082    1.39458
  0   351     -0.47863    1.34192
  0   352     -0.43493    1.13690

  1   349     -0.45465    1.23206
  1   350     -0.43548    1.13960
  1   351     -0.41535    1.03983
  1   352     -0.40731    0.99966


Fermi level: -0.40738

No gap

Forces in eV/Ang:
  0 Pd   -0.00527   -0.00210    0.02556
  1 Pd    0.00048   -0.01051    0.00217
  2 Au    0.00810    0.01247   -0.00837
  3 Pd    0.00997   -0.00015    0.01569
  4 Au    0.00708   -0.02623   -0.03154
  5 Pd    0.01674    0.01923    0.00124
  6 Pd   -0.00832   -0.02027   -0.01423
  7 Pd    0.00930   -0.00370    0.02353
  8 Pd   -0.01484    0.01354   -0.01207
  9 Pd   -0.00452    0.02424    0.00168
 10 Pd   -0.00372   -0.01265   -0.00609
 11 Pd    0.01054    0.03101   -0.03225
 12 Pd    0.02748    0.00096    0.04733
 13 Au   -0.00953    0.02105    0.05056
 14 Pd   -0.00121    0.01407   -0.00323
 15 Pd    0.01857   -0.00672    0.00222
 16 Au   -0.00060    0.01208   -0.04148
 17 Pd   -0.02390   -0.03478   -0.06264
 18 Pd   -0.03048   -0.01031    0.00371
 19 Pd   -0.00856    0.00592    0.01387
 20 Pd   -0.00972   -0.00553   -0.00605
 21 Au   -0.00718   -0.00080   -0.01135
 22 Au   -0.01708    0.02685   -0.03057
 23 Pd    0.01056    0.01394    0.03773
 24 Au    0.00124   -0.00725    0.00245
 25 Pd    0.00371    0.00597    0.00147
 26 Pd   -0.00193   -0.02057    0.04387
 27 Pd   -0.00982   -0.01341    0.01492
 28 Pd    0.01242   -0.00980    0.04052
 29 Pd   -0.00345   -0.01613    0.01097
 30 Pd    0.00614   -0.00175    0.02230
 31 Au    0.01420    0.00138    0.01646
 32 Pd   -0.02169    0.01389    0.00077
 33 Pd   -0.01022   -0.00452   -0.01501
 34 Pd    0.00513   -0.01667   -0.03398
 35 Au   -0.01427    0.01996   -0.02958
 36 Pd    0.01914   -0.03101    0.01187
 37 Pd   -0.01374    0.00017    0.00851
 38 Pd   -0.00260   -0.03744    0.00183
 39 Pd    0.02224    0.00368    0.02307
 40 Pd    0.01201    0.02312   -0.05386
 41 Pd    0.00805    0.00242   -0.00692
 42 Pd    0.00481    0.00524   -0.01415
 43 Pd   -0.00836    0.02046    0.00424
 44 Pd   -0.00578    0.00497    0.01013
 45 Au    0.00045   -0.01073   -0.00724
 46 Pd   -0.00067    0.00433    0.02847

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.308860   -0.023310   10.123549    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.133520    2.119513   10.056574    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.605723    4.000499   10.695755    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796768    1.810979   10.850667    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.290833    3.664097   11.447644    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465613    1.441298   11.570231    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958471    3.286645   12.476882    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169069    1.115118   12.482259    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704010    2.917252   13.284832    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.896597    0.731985   13.286245    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377285    2.579601   14.056005    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.560931    0.363199   14.071847    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083818    2.198311   14.937010    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.299609   -0.015351   14.940302    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778320    1.842543   15.713338    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592944    4.045332   15.715983    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498022    1.471296   16.519229    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.337521    3.684926   16.611727    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215276    1.114395   17.444364    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970547    3.284518   17.390106    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879969    0.744577   18.156008    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.611387    2.991474   18.297527    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.568372    0.359813   19.032362    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.320937    2.551321   18.914805    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.840996    4.363635    9.969915    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684675    6.622779   10.086805    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187304    8.430177   10.862214    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.370029    6.264173   10.847286    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849536    8.100032   11.560654    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.057123    5.900928   11.538841    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544923    7.723906   12.498270    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739312    5.519009   12.481682    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292859    7.334428   13.273785    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486838    5.129339   13.268308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964610    6.984970   14.090034    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.186791    4.770544   14.092373    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670266    6.588295   14.945661    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883122    4.397912   14.946839    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.390642    6.213761   15.748675    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.204825    8.419983   15.735056    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092369    5.825569   16.603623    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885973    8.031709   16.511362    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.764114    5.503086   17.415081    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570115    7.659048   17.473749    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488928    5.108370   18.142352    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.274847    7.303054   18.247244    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.991265    7.035676   18.896955    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:00:27  -134.890629  -3.03
iter:   2 17:01:43  -136.072467  -3.07  -2.76
iter:   3 17:03:00  -134.803763  -3.42  -2.19
iter:   4 17:04:17  -134.796773  -4.52  -3.24
iter:   5 17:05:34  -134.795565c -5.06  -3.44
iter:   6 17:06:51  -134.794779c -5.16  -3.54
iter:   7 17:08:09  -134.794770c -5.43  -3.70
iter:   8 17:09:26  -134.794721c -5.79  -3.83
iter:   9 17:10:43  -134.794843c -5.98  -3.92
iter:  10 17:12:00  -134.794987c -5.97  -3.87
iter:  11 17:13:16  -134.794616c -6.35  -3.94
iter:  12 17:14:33  -134.794573c -6.67  -4.21c
iter:  13 17:15:50  -134.794544c -6.86  -4.31c
iter:  14 17:17:07  -134.794494c -7.02  -4.44c
iter:  15 17:18:23  -134.794467c -7.09  -4.53c
iter:  16 17:19:40  -134.794523c -7.37  -4.52c
iter:  17 17:20:57  -134.794467c -7.59c -4.50c

Converged after 17 iterations.

Dipole moment: (-153.878744, 2.106290, 0.020027) |e|*Ang

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

Kinetic:       -238.079607
Potential:      +37.881763
External:        +0.000000
XC:             +70.018280
Entropy (-ST):   -2.585704
Local:           -3.322051
--------------------------
Free energy:   -136.087319
Extrapolated:  -134.794467

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.51722    1.49364
  0   350     -0.49260    1.39503
  0   351     -0.48003    1.34069
  0   352     -0.43753    1.14141

  1   349     -0.45639    1.23238
  1   350     -0.43759    1.14174
  1   351     -0.41694    1.03940
  1   352     -0.40915    1.00049


Fermi level: -0.40905

No gap

Forces in eV/Ang:
  0 Pd   -0.00202   -0.00486    0.01721
  1 Pd   -0.00075   -0.01691   -0.00276
  2 Au    0.01210    0.00025   -0.00762
  3 Pd    0.00778   -0.01827    0.00390
  4 Au    0.00202   -0.01860   -0.01287
  5 Pd    0.01058    0.00649   -0.00070
  6 Pd   -0.00634   -0.01238   -0.00011
  7 Pd    0.00967   -0.00796    0.02147
  8 Pd   -0.01007    0.00647    0.00239
  9 Pd    0.00066    0.00204    0.01823
 10 Pd    0.00548   -0.00321   -0.02062
 11 Pd   -0.00442    0.00167   -0.00633
 12 Pd    0.01060    0.00710    0.00736
 13 Au    0.01401   -0.01473   -0.00592
 14 Pd    0.00201    0.00050   -0.00876
 15 Pd   -0.00402    0.00273   -0.00885
 16 Au   -0.01170    0.01363    0.02485
 17 Pd   -0.00952   -0.01173   -0.02568
 18 Pd   -0.01700    0.00848    0.02609
 19 Pd   -0.02759    0.01685    0.01542
 20 Pd   -0.02358   -0.00504    0.00088
 21 Au    0.00339    0.01794   -0.01831
 22 Au   -0.01008    0.00624   -0.01978
 23 Pd    0.01823    0.01621    0.00336
 24 Au    0.00035    0.00089   -0.00243
 25 Pd   -0.00246    0.01335   -0.00288
 26 Pd    0.00004   -0.00833    0.02644
 27 Pd    0.00519   -0.00494    0.00056
 28 Pd    0.01080   -0.00128    0.03219
 29 Pd   -0.00210   -0.01464    0.00726
 30 Pd    0.00996    0.00473    0.01156
 31 Au    0.00225    0.00545    0.00153
 32 Pd   -0.01557    0.01413    0.02963
 33 Pd    0.00155   -0.00473    0.00104
 34 Pd    0.00892    0.02119   -0.00943
 35 Au   -0.00150   -0.00230   -0.01333
 36 Pd    0.00021    0.00295   -0.00181
 37 Pd   -0.00991   -0.00252   -0.00521
 38 Pd    0.00086   -0.01055   -0.00045
 39 Pd    0.01221    0.00109   -0.01183
 40 Pd    0.00869    0.01052   -0.02553
 41 Pd    0.00262   -0.00562   -0.01149
 42 Pd   -0.01033    0.00952   -0.00428
 43 Pd   -0.00856    0.00310    0.00427
 44 Pd    0.00303    0.00273    0.00822
 45 Au    0.00517   -0.01754   -0.01062
 46 Pd    0.00431   -0.00871   -0.00137

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.287    31.286   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    127.788   127.788   1.2% |
Hamiltonian:                                19.439     0.102   0.0% |
 Atomic:                                     2.707     1.587   0.0% |
  XC Correction:                             1.120     1.120   0.0% |
 Calculate atomic Hamiltonians:             10.907    10.907   0.1% |
 Communicate:                                0.029     0.029   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 5.636     5.636   0.1% |
LCAO initialization:                       121.320     0.482   0.0% |
 LCAO eigensolver:                           8.582     0.002   0.0% |
  Calculate projections:                     0.077     0.077   0.0% |
  DenseAtomicCorrection:                     0.059     0.059   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.805     0.805   0.0% |
  Potential matrix:                          7.592     7.592   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                             110.572   110.572   1.0% |
 Set positions (LCAO WFS):                   1.684     0.373   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.909     0.909   0.0% |
  ST tci:                                    0.321     0.321   0.0% |
  mktci:                                     0.079     0.079   0.0% |
PWDescriptor:                                0.564     0.564   0.0% |
Redistribute:                                0.051     0.051   0.0% |
SCF-cycle:                               10601.677   304.701   2.8% ||
 Davidson:                                9017.638  1752.713  16.0% |-----|
  Apply H:                                 889.531   875.565   8.0% |--|
   HMM T:                                   13.966    13.966   0.1% |
  Subspace diag:                          1530.739     0.038   0.0% |
   calc_h_matrix:                         1115.600   245.722   2.2% ||
    Apply H:                               869.878   854.831   7.8% |--|
     HMM T:                                 15.047    15.047   0.1% |
   diagonalize:                             33.600    33.600   0.3% |
   rotate_psi:                             381.500   381.500   3.5% ||
  calc. matrices:                         3305.363  1547.491  14.1% |-----|
   Apply H:                               1757.872  1729.841  15.8% |-----|
    HMM T:                                  28.030    28.030   0.3% |
  diagonalize:                             800.874   800.874   7.3% |--|
  rotate_psi:                              738.419   738.419   6.7% |--|
 Density:                                  802.862     0.008   0.0% |
  Atomic density matrices:                   1.990     1.990   0.0% |
  Mix:                                     300.559   300.559   2.7% ||
  Multipole moments:                         0.143     0.143   0.0% |
  Pseudo density:                          500.162   500.155   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              443.171     2.338   0.0% |
  Atomic:                                   61.532    37.020   0.3% |
   XC Correction:                           24.512    24.512   0.2% |
  Calculate atomic Hamiltonians:           247.325   247.325   2.3% ||
  Communicate:                               0.337     0.337   0.0% |
  Poisson:                                   1.172     1.172   0.0% |
  XC 3D grid:                              130.468   130.468   1.2% |
 Orthonormalize:                            33.305     0.003   0.0% |
  calc_s_matrix:                             5.461     5.461   0.0% |
  inverse-cholesky:                          0.545     0.545   0.0% |
  projections:                              18.665    18.665   0.2% |
  rotate_psi_s:                              8.630     8.630   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.889    52.889   0.5% |
-------------------------------------------------------------------
Total:                                             10955.016 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 17:21:18 2023
