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

User:   lacmarco@node246.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    51411
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: 222.24 MiB
  Calculator: 681.03 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Au             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Au     Pd             
              Au      Au     Pd                   
        Au             Pd             Pd          
                PPd    Au       Pd                
          Au                                      
                          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 Au     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 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 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 Au    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 Au     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     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 14:22:52  -174.957337
iter:   2 14:24:18  -163.677863  -1.28  -1.20
iter:   3 14:25:47  -158.230093  -1.64  -1.26
iter:   4 14:27:16  -202.192647  -0.72  -1.30
iter:   5 14:28:45  -151.793913  -0.78  -1.24
iter:   6 14:30:11  -141.104413  -1.73  -1.73
iter:   7 14:31:29  -137.204128  -2.06  -1.80
iter:   8 14:32:49  -135.590739  -2.13  -1.86
iter:   9 14:34:09  -135.392600  -2.11  -1.97
iter:  10 14:35:29  -135.477789c -2.77  -2.11
iter:  11 14:36:50  -135.008553  -3.24  -2.14
iter:  12 14:38:11  -134.948845  -3.36  -2.24
iter:  13 14:39:32  -134.714685c -2.95  -2.33
iter:  14 14:40:52  -134.636630c -3.37  -2.50
iter:  15 14:42:12  -134.622339c -3.94  -2.68
iter:  16 14:43:32  -134.617840c -3.84  -2.77
iter:  17 14:44:53  -134.610074c -4.18  -2.86
iter:  18 14:46:12  -134.589030c -4.02  -2.93
iter:  19 14:47:33  -134.587045c -4.80  -3.29
iter:  20 14:48:53  -134.585794c -5.06  -3.38
iter:  21 14:50:13  -134.584877c -5.19  -3.42
iter:  22 14:51:34  -134.584642c -5.47  -3.51
iter:  23 14:52:54  -134.585319c -5.51  -3.57
iter:  24 14:54:15  -134.584799c -5.80  -3.45
iter:  25 14:55:36  -134.583977c -5.79  -3.63
iter:  26 14:56:57  -134.583278c -5.97  -3.86
iter:  27 14:58:17  -134.583452c -6.51  -3.97
iter:  28 14:59:37  -134.583417c -6.79  -4.05c
iter:  29 15:00:57  -134.583323c -6.62  -4.14c
iter:  30 15:02:17  -134.583639c -6.68  -4.06c
iter:  31 15:03:36  -134.583417c -6.96  -4.09c
iter:  32 15:04:50  -134.583388c -7.14  -4.36c
iter:  33 15:05:58  -134.583484c -7.52c -4.43c

Converged after 33 iterations.

Dipole moment: (-159.364986, -2.674898, 0.004806) |e|*Ang

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

Kinetic:       -227.514604
Potential:      +29.453673
External:        +0.000000
XC:             +68.127938
Entropy (-ST):   -2.566575
Local:           -3.367204
--------------------------
Free energy:   -135.866772
Extrapolated:  -134.583484

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.44976    1.51564
  0   350     -0.42118    1.40321
  0   351     -0.40494    1.33308
  0   352     -0.36358    1.13861

  1   349     -0.36953    1.16768
  1   350     -0.35665    1.10449
  1   351     -0.34940    1.06851
  1   352     -0.32381    0.94071


Fermi level: -0.33568

No gap

Forces in eV/Ang:
  0 Pd   -0.03026   -0.00975    0.27795
  1 Pd   -0.00898   -0.00229    0.23943
  2 Pd   -0.05376    0.01951    0.10498
  3 Au    0.18883    0.04416   -0.58470
  4 Pd   -0.14944   -0.08235   -0.21835
  5 Pd    0.02035    0.09699   -0.40148
  6 Pd   -0.07792    0.30416    0.03410
  7 Au   -0.27806    0.10901   -0.17989
  8 Pd    0.18479    0.35739    0.15658
  9 Au   -0.07628   -0.13206    0.24485
 10 Pd   -0.01456    0.19924    0.11396
 11 Au    0.21491   -0.05456    0.15979
 12 Pd   -0.13741    0.08917    0.04257
 13 Pd    0.07842   -0.07950    0.11922
 14 Pd    0.03843    0.04183    0.05904
 15 Pd    0.04768   -0.11213   -0.28635
 16 Pd    0.22741    0.09968    0.04986
 17 Pd    0.08377   -0.02670    0.10728
 18 Pd   -0.01271   -0.06537    0.14928
 19 Au   -0.20404   -0.11078    0.44120
 20 Pd   -0.13626   -0.12922   -0.14510
 21 Pd    0.08469   -0.06932   -0.00589
 22 Au   -0.01820    0.05202    0.01084
 23 Pd   -0.16221   -0.11216   -0.48719
 24 Pd    0.13629    0.00091    0.32428
 25 Pd    0.00419   -0.05000    0.42611
 26 Pd   -0.03587   -0.00042   -0.20808
 27 Au   -0.09548   -0.06482   -0.42967
 28 Pd    0.18266   -0.13772   -0.43446
 29 Au    0.16468   -0.02697   -0.57732
 30 Pd   -0.19146   -0.06221   -0.05107
 31 Pd    0.06456    0.00816   -0.00372
 32 Pd   -0.06094   -0.15827    0.36547
 33 Pd   -0.06834   -0.12486    0.23519
 34 Pd    0.03158   -0.20407    0.21339
 35 Pd   -0.06103   -0.04815    0.28584
 36 Pd    0.08953   -0.07459   -0.24887
 37 Pd   -0.00574    0.05346   -0.37682
 38 Pd    0.10591    0.07895   -0.13711
 39 Pd   -0.10545   -0.08361    0.17681
 40 Pd   -0.23848    0.03144    0.10160
 41 Pd   -0.11678   -0.09961    0.06095
 42 Au   -0.14175    0.11161    0.54354
 43 Pd    0.20757    0.09056    0.14192
 44 Au    0.27808    0.00985    0.27855
 45 Pd    0.10994    0.04908   -0.28141
 46 Pd   -0.05963    0.26900   -0.41257

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277860   -0.000975   10.027795    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075174    2.198416   10.023943    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582731    4.032801   10.829884    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.811804    1.836620   10.760916    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265942    3.656173   11.616939    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487735    1.475462   11.598625    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965874    3.328384   12.461570    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150673    1.110223   12.440171    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708993    2.967266   13.293204    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.887700    0.719676   13.302031    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381836    2.585010   14.108330    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.609598    0.360985   14.112912    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.062332    2.207562   14.920577    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.288728   -0.007950   14.928242    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796763    1.836387   15.741610    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592875    4.019636   15.707071    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508441    1.475732   16.560079    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.289263    3.661738   16.565821    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177208    1.092786   17.389407    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.953261    3.286890   17.418599    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.881701    0.719959   18.179356    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698983    2.924595   18.193277    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586286    0.371643   19.014337    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367072    2.553870   18.964534    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884887    4.397381   10.032428    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666864    6.590936   10.042611    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174892    8.428098   10.798578    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.373745    6.223012   10.776419    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.889524    8.047927   11.595328    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.092540    5.860357   11.581041    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.544892    7.689037   12.453053    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775307    5.497429   12.457788    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274792    7.312990   13.314093    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478866    5.117686   13.301066    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976823    6.941969   14.118272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172376    4.758916   14.125517    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675397    6.588476   14.891433    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870684    4.402636   14.878637    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393884    6.237389   15.721995    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167934    8.419779   15.753387    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.052224    5.866198   16.565253    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.859580    8.051737   16.561188    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.754676    5.507774   17.428834    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584794    7.704313   17.388671    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.513508    5.131157   18.221721    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291880    7.333724   18.165725    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.967702    6.989276   18.971996    ( 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 15:07:36  -139.277493  -1.52
iter:   2 15:08:44  -153.974608  -1.53  -1.94
iter:   3 15:09:59  -137.230149  -1.97  -1.64
iter:   4 15:11:29  -135.263649  -2.53  -2.10
iter:   5 15:12:58  -135.033979  -3.07  -2.46
iter:   6 15:14:28  -135.026838c -3.21  -2.56
iter:   7 15:15:57  -134.914250c -3.72  -2.61
iter:   8 15:17:27  -134.894656c -3.95  -2.81
iter:   9 15:18:57  -134.890193c -4.03  -2.96
iter:  10 15:20:28  -134.892263c -4.63  -3.08
iter:  11 15:21:58  -134.887647c -4.98  -3.10
iter:  12 15:23:30  -134.886843c -4.55  -3.22
iter:  13 15:25:01  -134.888669c -5.00  -3.42
iter:  14 15:26:31  -134.887786c -5.36  -3.48
iter:  15 15:28:00  -134.887889c -5.46  -3.53
iter:  16 15:29:25  -134.886657c -5.40  -3.66
iter:  17 15:30:42  -134.886260c -5.84  -3.75
iter:  18 15:32:02  -134.886073c -6.13  -3.86
iter:  19 15:33:22  -134.885986c -6.25  -3.97
iter:  20 15:34:43  -134.885768c -6.45  -4.12c
iter:  21 15:36:03  -134.885933c -6.63  -4.10c
iter:  22 15:37:24  -134.885811c -7.00  -4.28c
iter:  23 15:38:45  -134.885820c -7.17  -4.32c
iter:  24 15:40:06  -134.885855c -7.21  -4.42c
iter:  25 15:41:27  -134.885893c -7.13  -4.47c
iter:  26 15:42:49  -134.885857c -7.59c -4.62c

Converged after 26 iterations.

Dipole moment: (-160.924599, -2.940235, 0.005116) |e|*Ang

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

Kinetic:       -237.016975
Potential:      +37.733302
External:        +0.000000
XC:             +69.033570
Entropy (-ST):   -2.564620
Local:           -3.353444
--------------------------
Free energy:   -136.168167
Extrapolated:  -134.885857

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45562    1.49201
  0   350     -0.43167    1.39602
  0   351     -0.41458    1.32167
  0   352     -0.37218    1.12087

  1   349     -0.37958    1.15717
  1   350     -0.36921    1.10626
  1   351     -0.36004    1.06073
  1   352     -0.33400    0.93072


Fermi level: -0.34788

No gap

Forces in eV/Ang:
  0 Pd   -0.04253   -0.04021    0.10739
  1 Pd    0.04571    0.02364    0.15312
  2 Pd    0.01426    0.00824    0.06076
  3 Au    0.06111   -0.09386   -0.12824
  4 Pd   -0.10970    0.10538   -0.10999
  5 Pd   -0.13541    0.05871   -0.19075
  6 Pd   -0.02405   -0.03378    0.03399
  7 Au   -0.02443   -0.00968    0.13685
  8 Pd   -0.01364   -0.10706   -0.08900
  9 Au    0.06001    0.01160   -0.11160
 10 Pd    0.04058    0.00049   -0.02331
 11 Au    0.00918    0.05384   -0.05453
 12 Pd   -0.02999    0.01343    0.03167
 13 Pd    0.05115    0.01646    0.01073
 14 Pd   -0.02002    0.06047    0.03807
 15 Pd   -0.03765    0.08943    0.17405
 16 Pd    0.08207   -0.03142   -0.04744
 17 Pd    0.05219    0.05079    0.10104
 18 Pd    0.01587   -0.02888    0.11858
 19 Au   -0.01505    0.03114    0.21364
 20 Pd   -0.06185    0.01205   -0.06178
 21 Pd   -0.01423    0.04210   -0.08271
 22 Au   -0.03657    0.01057   -0.01708
 23 Pd   -0.08014   -0.08185   -0.25435
 24 Pd    0.13959   -0.02759    0.12914
 25 Pd   -0.00156   -0.05729    0.17882
 26 Pd    0.01069    0.00606    0.02580
 27 Au    0.06556   -0.05787   -0.10340
 28 Pd   -0.04251    0.08737   -0.16373
 29 Au   -0.13283    0.11777   -0.24574
 30 Pd    0.02465   -0.01379    0.03674
 31 Pd   -0.01569    0.05941    0.03484
 32 Pd   -0.00998   -0.11584   -0.08124
 33 Pd    0.10865    0.05726   -0.05527
 34 Pd    0.00316   -0.06806   -0.04039
 35 Pd   -0.01615    0.00780   -0.01884
 36 Pd    0.02573   -0.08460    0.09369
 37 Pd   -0.01912    0.01253    0.12453
 38 Pd   -0.08448   -0.07478    0.06333
 39 Pd   -0.02006    0.05305    0.03403
 40 Pd   -0.02855   -0.16374    0.07320
 41 Pd    0.07492   -0.02701   -0.05998
 42 Au    0.06515   -0.09527    0.16972
 43 Pd    0.05840   -0.03386    0.07739
 44 Au    0.10179    0.03948    0.02825
 45 Pd    0.00950    0.00239   -0.09949
 46 Pd   -0.10401    0.21630   -0.17663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.271978   -0.006084   10.047468    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080502    2.201227   10.048241    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583174    4.034267   10.839764    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.823732    1.826294   10.731376    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249064    3.666982   11.598376    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471801    1.484902   11.565887    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.961093    3.331565   12.466508    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.141059    1.111658   12.452463    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711760    2.962833   13.286157    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.893151    0.717923   13.294356    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386409    2.589837   14.108229    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.615852    0.366209   14.110122    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055407    2.211325   14.925436    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296806   -0.007856   14.932395    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.795254    1.844721   15.747639    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589450    4.027798   15.721327    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.523834    1.474307   16.555519    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297596    3.667258   16.580640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178828    1.087720   17.407358    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.946554    3.288016   17.455063    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.870941    0.718330   18.168392    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.699283    2.928042   18.183106    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581416    0.374169   19.012525    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.353472    2.541261   18.922034    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905075    4.394057   10.055847    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666775    6.582792   10.074491    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175330    8.428822   10.796729    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.379410    6.214444   10.753600    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.888740    8.055228   11.565078    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.080371    5.873994   11.537428    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543301    7.685877   12.456287    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774949    5.504828   12.461923    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272124    7.295156   13.312985    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.490407    5.121643   13.299990    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977961    6.928834   14.118480    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168957    4.758711   14.130070    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680659    6.576432   14.896841    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868227    4.405435   14.884723    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.386173    6.230209   15.726395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.162979    8.424211   15.761744    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.043056    5.847093   16.576561    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865872    8.046078   16.555373    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.759185    5.498891   17.462419    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596842    7.702374   17.401452    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.532505    5.136180   18.231812    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295662    7.335188   18.146928    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.953662    7.021942   18.940705    ( 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 15:44:46  -136.522249  -1.96
iter:   2 15:46:07  -141.472731  -1.97  -2.14
iter:   3 15:47:27  -136.169592  -2.35  -1.89
iter:   4 15:48:48  -135.077130  -3.09  -2.26
iter:   5 15:50:10  -135.014712  -3.53  -2.78
iter:   6 15:51:29  -135.000816c -3.98  -2.85
iter:   7 15:52:46  -134.986964c -4.31  -3.00
iter:   8 15:54:06  -134.984425c -4.40  -3.12
iter:   9 15:55:26  -134.985083c -4.77  -3.24
iter:  10 15:56:47  -134.984979c -5.23  -3.35
iter:  11 15:58:08  -134.983682c -5.31  -3.35
iter:  12 15:59:19  -134.983824c -5.06  -3.53
iter:  13 16:00:27  -134.983475c -5.70  -3.69
iter:  14 16:01:36  -134.983780c -5.99  -3.78
iter:  15 16:02:45  -134.982992c -5.93  -3.80
iter:  16 16:03:53  -134.982980c -5.94  -4.02c
iter:  17 16:05:20  -134.982861c -6.43  -3.88
iter:  18 16:06:50  -134.982779c -6.83  -4.14c
iter:  19 16:08:21  -134.982693c -6.90  -4.25c
iter:  20 16:09:51  -134.982825c -6.96  -4.29c
iter:  21 16:11:22  -134.982713c -7.14  -4.37c
iter:  22 16:12:53  -134.982728c -7.32  -4.46c
iter:  23 16:14:24  -134.982794c -7.49c -4.47c

Converged after 23 iterations.

Dipole moment: (-161.710756, -2.867853, 0.004266) |e|*Ang

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

Kinetic:       -237.698456
Potential:      +38.149897
External:        +0.000000
XC:             +69.185897
Entropy (-ST):   -2.557241
Local:           -3.341511
--------------------------
Free energy:   -136.261414
Extrapolated:  -134.982794

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46213    1.47782
  0   350     -0.44114    1.39288
  0   351     -0.42197    1.30892
  0   352     -0.37891    1.10367

  1   349     -0.38969    1.15666
  1   350     -0.37754    1.09689
  1   351     -0.37127    1.06574
  1   352     -0.34157    0.91756


Fermi level: -0.35810

No gap

Forces in eV/Ang:
  0 Pd   -0.01880   -0.02380    0.05133
  1 Pd    0.02616    0.01658    0.10137
  2 Pd    0.01261    0.00465    0.01161
  3 Au   -0.02418   -0.05943   -0.06542
  4 Pd   -0.00082    0.01615   -0.02874
  5 Pd   -0.00886   -0.00766   -0.05756
  6 Pd   -0.01915   -0.00975    0.04069
  7 Au   -0.01112   -0.00026    0.09797
  8 Pd   -0.03700   -0.05999   -0.02875
  9 Au    0.02245   -0.01067   -0.05743
 10 Pd   -0.02070    0.01258   -0.03622
 11 Au   -0.01797   -0.00861   -0.08436
 12 Pd    0.04925    0.00787    0.07054
 13 Pd    0.00788   -0.02302    0.00835
 14 Pd   -0.02132    0.01931   -0.03633
 15 Pd    0.00465    0.01879    0.07738
 16 Pd   -0.01682   -0.06920   -0.13545
 17 Pd    0.03527    0.01405    0.00049
 18 Pd    0.02276    0.00918    0.05170
 19 Au    0.00120    0.01740    0.12380
 20 Pd    0.00282    0.10005   -0.01293
 21 Pd   -0.02610    0.00604   -0.02479
 22 Au   -0.04230    0.00954   -0.05299
 23 Pd   -0.02449   -0.03532   -0.03194
 24 Pd    0.07933   -0.03194    0.05208
 25 Pd    0.01876   -0.03786    0.02058
 26 Pd   -0.03152    0.04731    0.02941
 27 Au    0.01513    0.01441   -0.07666
 28 Pd   -0.05209    0.06392   -0.03624
 29 Au   -0.01183    0.01347   -0.08685
 30 Pd    0.03683    0.03031    0.08600
 31 Pd   -0.08153    0.01895    0.10942
 32 Pd    0.03947    0.00605   -0.08842
 33 Pd    0.01405    0.01448   -0.04252
 34 Pd   -0.02101    0.02749   -0.08437
 35 Pd    0.02342    0.00123   -0.08607
 36 Pd   -0.01428    0.00452    0.10637
 37 Pd   -0.00489   -0.03492    0.15421
 38 Pd   -0.03544   -0.04519    0.02909
 39 Pd    0.04741    0.00441   -0.11881
 40 Pd    0.05854   -0.08566    0.00714
 41 Pd    0.08894   -0.01769   -0.11784
 42 Au    0.03664   -0.01028    0.08691
 43 Pd   -0.03114   -0.02894    0.04389
 44 Au    0.03763    0.02919    0.04120
 45 Pd   -0.02858   -0.01604    0.00972
 46 Pd   -0.08060    0.09017   -0.05251

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.266954   -0.011331   10.064953    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085915    2.204528   10.074060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584454    4.035677   10.845975    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826408    1.814873   10.704583    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241678    3.671617   11.585394    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465816    1.488012   11.541749    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955714    3.335226   12.474537    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.132658    1.113541   12.468371    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709635    2.957401   13.281827    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897140    0.714008   13.286773    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384562    2.595899   14.104371    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.618040    0.365815   14.098910    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.058700    2.214868   14.937982    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.301545   -0.012317   14.936537    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792144    1.850738   15.744922    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589722    4.031599   15.733350    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529199    1.464952   16.534692    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.306547    3.670693   16.586767    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182534    1.086623   17.422620    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.941886    3.289446   17.490719    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866173    0.730910   18.161105    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696653    2.929069   18.176192    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.573386    0.377073   19.004252    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343422    2.530589   18.897503    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.924954    4.388300   10.075233    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669587    6.573973   10.093213    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170305    8.436058   10.797698    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382120    6.213042   10.729327    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.883246    8.065107   11.544428    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.077070    5.879861   11.503188    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.545675    7.688548   12.469352    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763622    5.510046   12.479383    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.276323    7.288372   13.304480    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495148    5.123327   13.296537    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.975626    6.926068   14.108924    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.170542    4.758177   14.122592    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681387    6.572353   14.910923    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866661    4.401850   14.904377    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379958    6.222349   15.730218    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167043    8.425109   15.749115    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.045660    5.828885   16.582507    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879433    8.040349   16.536917    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.764098    5.496121   17.493097    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.598777    7.698707   17.413850    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.547750    5.142202   18.244827    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294087    7.333928   18.138721    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.936544    7.049100   18.917615    ( 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 16:16:37  -135.352371  -2.21
iter:   2 16:18:07  -137.986218  -2.52  -2.48
iter:   3 16:19:36  -135.209626  -2.89  -2.05
iter:   4 16:21:07  -135.049059  -3.60  -2.65
iter:   5 16:22:37  -135.040860c -3.97  -3.04
iter:   6 16:24:07  -135.034028c -4.39  -3.07
iter:   7 16:25:37  -135.032389c -4.53  -3.23
iter:   8 16:27:06  -135.032704c -4.83  -3.35
iter:   9 16:28:34  -135.032103c -5.16  -3.48
iter:  10 16:29:58  -135.033833c -5.18  -3.61
iter:  11 16:31:12  -135.031639c -5.48  -3.54
iter:  12 16:32:33  -135.031589c -5.82  -3.75
iter:  13 16:33:54  -135.031210c -6.14  -3.89
iter:  14 16:35:15  -135.031446c -6.32  -3.98
iter:  15 16:36:35  -135.031076c -6.14  -4.01c
iter:  16 16:37:56  -135.031116c -6.55  -4.30c
iter:  17 16:39:17  -135.031045c -6.86  -4.32c
iter:  18 16:40:37  -135.031115c -7.16  -4.31c
iter:  19 16:41:58  -135.031070c -7.15  -4.45c
iter:  20 16:43:19  -135.031165c -7.29  -4.54c
iter:  21 16:44:40  -135.031132c -7.54c -4.64c

Converged after 21 iterations.

Dipole moment: (-161.303131, -2.231666, 0.002954) |e|*Ang

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

Kinetic:       -238.280272
Potential:      +38.517136
External:        +0.000000
XC:             +69.331911
Entropy (-ST):   -2.548396
Local:           -3.325708
--------------------------
Free energy:   -136.305329
Extrapolated:  -135.031132

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46898    1.46438
  0   350     -0.45023    1.38774
  0   351     -0.42997    1.29848
  0   352     -0.38703    1.09290

  1   349     -0.39803    1.14710
  1   350     -0.38728    1.09414
  1   351     -0.38118    1.06381
  1   352     -0.35013    0.90893


Fermi level: -0.36840

No gap

Forces in eV/Ang:
  0 Pd   -0.00043    0.00021    0.01045
  1 Pd   -0.00560    0.01116    0.03680
  2 Pd    0.00430   -0.01061    0.01002
  3 Au   -0.02227   -0.00385   -0.00731
  4 Pd    0.03764   -0.00635    0.01103
  5 Pd    0.02351   -0.01790    0.01311
  6 Pd    0.01320   -0.01182    0.05978
  7 Au    0.01737    0.02199    0.07124
  8 Pd   -0.04788   -0.01072   -0.00984
  9 Au   -0.01044    0.04340   -0.04788
 10 Pd   -0.01838    0.01138   -0.02599
 11 Au   -0.02611   -0.01186   -0.09558
 12 Pd    0.03771   -0.00574    0.05560
 13 Pd    0.01018   -0.02533    0.03053
 14 Pd   -0.00125   -0.01814   -0.03785
 15 Pd    0.01625   -0.01052    0.02107
 16 Pd   -0.03933   -0.03457   -0.07812
 17 Pd   -0.00877   -0.02331   -0.04328
 18 Pd    0.00438   -0.00798   -0.01720
 19 Au    0.00863    0.03452    0.06643
 20 Pd    0.03027    0.05735   -0.03109
 21 Pd    0.00768   -0.00383    0.00198
 22 Au   -0.03356    0.00579   -0.07202
 23 Pd   -0.01641   -0.00504    0.04705
 24 Pd    0.02801   -0.02960    0.00572
 25 Pd    0.00745   -0.00492   -0.00573
 26 Pd   -0.05085    0.02742    0.00946
 27 Au    0.00641    0.02541   -0.01662
 28 Pd   -0.00807   -0.00455    0.00699
 29 Au    0.02054   -0.01862   -0.00797
 30 Pd    0.01664   -0.02780    0.04625
 31 Pd   -0.04261    0.00780    0.10204
 32 Pd    0.01943    0.01241   -0.07409
 33 Pd   -0.04151    0.02220   -0.01995
 34 Pd   -0.02109    0.00638   -0.05651
 35 Pd    0.02561    0.01466   -0.06437
 36 Pd   -0.02499    0.00267    0.06336
 37 Pd    0.00417   -0.00871    0.11779
 38 Pd    0.03681   -0.00960   -0.01628
 39 Pd    0.05083   -0.04686   -0.05334
 40 Pd    0.06680    0.01789   -0.04271
 41 Pd    0.01061   -0.00597   -0.06496
 42 Au    0.01346    0.03104    0.04617
 43 Pd   -0.03948   -0.00226    0.02848
 44 Au   -0.00973   -0.02266    0.04036
 45 Pd   -0.00902    0.01728    0.00582
 46 Pd   -0.04068    0.01638    0.00130

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.264342   -0.013718   10.075826    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087515    2.207638   10.091997    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585378    4.034798   10.851287    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826425    1.809369   10.688819    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241902    3.673545   11.579459    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465028    1.488104   11.529908    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955078    3.336033   12.486837    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130313    1.118001   12.485239    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.702850    2.954613   13.278411    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.897394    0.718682   13.276848    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381958    2.600842   14.099672    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.616479    0.364601   14.081263    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.063761    2.215957   14.950993    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.306065   -0.017689   14.943431    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790916    1.851287   15.739608    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.591839    4.032119   15.741492    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.528134    1.457080   16.516202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309508    3.669017   16.584845    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184510    1.084046   17.427969    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.940044    3.294898   17.518682    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.867111    0.742564   18.151990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697362    2.929140   18.172754    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.565101    0.379386   18.990698    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.335216    2.524241   18.888768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.938805    4.381599   10.086723    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671534    6.569128   10.104513    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.161120    8.442436   10.798428    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.384511    6.214832   10.714516    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880878    8.068088   11.532994    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.077713    5.880950   11.482829    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547997    7.684417   12.480534    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754020    5.514007   12.500570    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.279847    7.284782   13.291812    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491974    5.127419   13.293099    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972052    6.923379   14.098323    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.174105    4.760040   14.112372    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678996    6.569320   14.924702    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866404    4.400121   14.927695    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382747    6.217658   15.729171    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174737    8.418771   15.739321    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054204    5.823169   16.580018    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885681    8.036504   16.520936    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.767859    5.498877   17.516399    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.596063    7.697261   17.424364    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.554811    5.141419   18.257311    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293247    7.336566   18.133160    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.922862    7.065833   18.904506    ( 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 16:46:39  -135.117165  -2.45
iter:   2 16:47:59  -135.330299  -3.22  -2.82
iter:   3 16:49:20  -135.105650c -3.58  -2.52
iter:   4 16:50:40  -135.057018c -4.21  -2.87
iter:   5 16:52:02  -135.054867c -4.50  -3.22
iter:   6 16:53:22  -135.054242c -4.63  -3.33
iter:   7 16:54:43  -135.054113c -4.93  -3.48
iter:   8 16:56:05  -135.054230c -5.23  -3.60
iter:   9 16:57:26  -135.056095c -5.42  -3.68
iter:  10 16:58:45  -135.053461c -5.56  -3.54
iter:  11 17:00:05  -135.053345c -5.80  -3.75
iter:  12 17:01:24  -135.053138c -6.01  -3.92
iter:  13 17:02:42  -135.052987c -6.34  -4.02c
iter:  14 17:04:02  -135.052974c -6.51  -4.08c
iter:  15 17:05:15  -135.053249c -6.52  -4.15c
iter:  16 17:06:22  -135.052787c -6.59  -4.01c
iter:  17 17:07:30  -135.052886c -6.96  -4.27c
iter:  18 17:08:37  -135.052880c -7.17  -4.43c
iter:  19 17:10:04  -135.052870c -7.36  -4.50c
iter:  20 17:11:32  -135.052904c -7.49c -4.57c

Converged after 20 iterations.

Dipole moment: (-160.698987, -1.624412, 0.003666) |e|*Ang

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

Kinetic:       -238.223660
Potential:      +38.404814
External:        +0.000000
XC:             +69.363134
Entropy (-ST):   -2.541967
Local:           -3.326208
--------------------------
Free energy:   -136.323887
Extrapolated:  -135.052904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47365    1.45786
  0   350     -0.45671    1.38835
  0   351     -0.43510    1.29298
  0   352     -0.39381    1.09507

  1   349     -0.40179    1.13446
  1   350     -0.39435    1.09776
  1   351     -0.38594    1.05595
  1   352     -0.35643    0.90871


Fermi level: -0.37473

No gap

Forces in eV/Ang:
  0 Pd    0.00299    0.02029    0.01235
  1 Pd   -0.01941    0.00870    0.00615
  2 Pd    0.00872   -0.00167    0.02141
  3 Au   -0.00181    0.00430    0.02120
  4 Pd    0.03276    0.00268    0.02933
  5 Pd    0.03071   -0.01802    0.03909
  6 Pd    0.03106    0.01897    0.04507
  7 Au   -0.00308    0.00165    0.02094
  8 Pd   -0.02497    0.02987    0.00668
  9 Au   -0.01817    0.01981   -0.01571
 10 Pd   -0.02160    0.01710   -0.01535
 11 Au   -0.01003   -0.01488   -0.05358
 12 Pd    0.02391   -0.00456    0.05542
 13 Pd   -0.00033   -0.02850    0.01922
 14 Pd    0.00658   -0.02390   -0.02522
 15 Pd    0.01515   -0.01092   -0.00986
 16 Pd   -0.03118   -0.00568   -0.03286
 17 Pd   -0.01496   -0.02414   -0.03803
 18 Pd   -0.00798    0.00755   -0.04350
 19 Au   -0.00882    0.03886    0.01769
 20 Pd    0.01965    0.02507   -0.04345
 21 Pd    0.00966    0.00424    0.00008
 22 Au   -0.01796   -0.00132   -0.05482
 23 Pd    0.00089   -0.00502    0.03858
 24 Pd   -0.00513   -0.00952    0.00505
 25 Pd   -0.00117   -0.00159    0.00060
 26 Pd   -0.02988    0.00956   -0.00512
 27 Au   -0.00397   -0.00367    0.01530
 28 Pd    0.00231   -0.03163    0.01086
 29 Au    0.03389   -0.02893    0.01717
 30 Pd    0.01608   -0.03204    0.00981
 31 Pd   -0.01072   -0.01923    0.03671
 32 Pd    0.00606    0.01874   -0.04242
 33 Pd   -0.04147    0.00248    0.00164
 34 Pd   -0.02293    0.01905   -0.03900
 35 Pd    0.00726    0.00233   -0.03124
 36 Pd   -0.00745    0.00727    0.03715
 37 Pd    0.01132   -0.00452    0.07954
 38 Pd    0.04608   -0.00459   -0.01596
 39 Pd    0.03353   -0.04053   -0.03925
 40 Pd    0.03357    0.04029   -0.04129
 41 Pd   -0.02461    0.00296   -0.03682
 42 Au    0.00291    0.03684    0.02729
 43 Pd   -0.01272   -0.00375    0.01086
 44 Au   -0.01003   -0.02028    0.00175
 45 Pd   -0.00746    0.01306   -0.01284
 46 Pd   -0.01633   -0.02003    0.01805

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.262889   -0.012223   10.084936    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085960    2.210788   10.103967    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587416    4.034479   10.858072    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827146    1.805879   10.682114    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.245350    3.676235   11.579504    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467773    1.486155   11.527294    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.959080    3.339689   12.499876    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.127614    1.119991   12.497750    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696057    2.957022   13.276991    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895523    0.723162   13.268891    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377658    2.606204   14.094855    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.614728    0.362183   14.064460    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069508    2.216179   14.966520    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308688   -0.024675   14.949655    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791021    1.848869   15.733673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594757    4.031797   15.745743    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524168    1.452016   16.501401    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309694    3.665352   16.579679    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184471    1.083959   17.425707    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.937143    3.303655   17.537908    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869437    0.752329   18.140084    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698782    2.930383   18.169914    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.557920    0.380446   18.975770    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.330442    2.519060   18.886422    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.946597    4.376736   10.095303    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.672339    6.565530   10.112750    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152483    8.447158   10.798118    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.385622    6.214065   10.707782    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879429    8.065889   11.526524    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.081891    5.878410   11.471796    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551914    7.677843   12.487946    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747428    5.513419   12.516426    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.282450    7.284599   13.278726    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485641    5.129965   13.291313    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966781    6.924504   14.086733    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.176541    4.761061   14.102696    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677320    6.568106   14.938148    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867808    4.398489   14.952386    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389790    6.213612   15.727204    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.183194    8.410473   15.728325    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.062642    5.824042   16.573814    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886103    8.034661   16.506510    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.770825    5.504690   17.534607    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.593925    7.695396   17.432128    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.558571    5.138918   18.263887    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291671    7.339532   18.127005    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.912297    7.073857   18.898233    ( 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 17:13:43  -135.171129  -2.56
iter:   2 17:15:11  -135.753174  -3.08  -2.72
iter:   3 17:16:40  -135.136457  -3.39  -2.32
iter:   4 17:18:09  -135.070197  -4.17  -2.79
iter:   5 17:19:37  -135.064437c -4.67  -3.15
iter:   6 17:21:06  -135.062455c -4.80  -3.28
iter:   7 17:22:33  -135.061923c -4.98  -3.43
iter:   8 17:24:02  -135.061942c -5.18  -3.58
iter:   9 17:25:31  -135.062386c -5.53  -3.69
iter:  10 17:26:52  -135.061779c -5.79  -3.73
iter:  11 17:28:08  -135.061355c -5.65  -3.71
iter:  12 17:29:27  -135.061115c -6.02  -4.05c
iter:  13 17:30:47  -135.061089c -6.43  -4.16c
iter:  14 17:32:07  -135.061015c -6.65  -4.24c
iter:  15 17:33:27  -135.061077c -6.66  -4.34c
iter:  16 17:34:47  -135.060978c -6.85  -4.45c
iter:  17 17:36:07  -135.061074c -7.13  -4.31c
iter:  18 17:37:26  -135.061059c -7.50c -4.62c

Converged after 18 iterations.

Dipole moment: (-160.269786, -1.219766, 0.004752) |e|*Ang

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

Kinetic:       -237.606407
Potential:      +37.876292
External:        +0.000000
XC:             +69.253948
Entropy (-ST):   -2.537027
Local:           -3.316379
--------------------------
Free energy:   -136.329573
Extrapolated:  -135.061059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47631    1.45550
  0   350     -0.46017    1.38926
  0   351     -0.43776    1.29027
  0   352     -0.39851    1.10229

  1   349     -0.40304    1.12462
  1   350     -0.39808    1.10012
  1   351     -0.38824    1.05125
  1   352     -0.36073    0.91394


Fermi level: -0.37798

No gap

Forces in eV/Ang:
  0 Pd    0.00155    0.01447   -0.00603
  1 Pd   -0.01526    0.00938   -0.01052
  2 Pd    0.00710   -0.00889    0.00917
  3 Au    0.01418    0.00444    0.03618
  4 Pd    0.01854   -0.00382    0.03531
  5 Pd    0.01049   -0.00029    0.04544
  6 Pd    0.01190    0.00433    0.01221
  7 Au    0.00259    0.01221    0.00397
  8 Pd    0.00748    0.02471    0.03019
  9 Au   -0.01872    0.00766    0.00266
 10 Pd   -0.00385   -0.00361    0.00384
 11 Au    0.00666   -0.00805   -0.00382
 12 Pd   -0.00500   -0.01001   -0.00940
 13 Pd   -0.01189   -0.01054   -0.00614
 14 Pd    0.01835   -0.01303   -0.01046
 15 Pd    0.00344   -0.00074   -0.02689
 16 Pd   -0.00725    0.01589    0.02417
 17 Pd   -0.01753   -0.00148   -0.01156
 18 Pd   -0.01123    0.00865   -0.04044
 19 Au   -0.01283    0.02838   -0.00287
 20 Pd   -0.00634   -0.01990   -0.03233
 21 Pd    0.00056    0.01383   -0.00381
 22 Au   -0.00491   -0.00896   -0.03037
 23 Pd    0.01614   -0.00536    0.01103
 24 Pd   -0.02005   -0.00047   -0.00636
 25 Pd   -0.00483    0.00011   -0.00207
 26 Pd    0.01279   -0.02133   -0.01578
 27 Au    0.00231   -0.01149    0.02433
 28 Pd    0.00559   -0.03301    0.01068
 29 Au    0.00852   -0.00600    0.01729
 30 Pd   -0.00347   -0.02201   -0.02099
 31 Pd    0.02542   -0.01211   -0.01975
 32 Pd   -0.01380    0.00536    0.00427
 33 Pd   -0.00949   -0.00111    0.03199
 34 Pd    0.00358    0.00049   -0.00595
 35 Pd   -0.00415   -0.00376    0.02094
 36 Pd    0.00639    0.00517   -0.01200
 37 Pd    0.01205    0.01985   -0.00694
 38 Pd    0.02243   -0.00042   -0.02104
 39 Pd   -0.01458   -0.00804   -0.00709
 40 Pd   -0.01683    0.03498   -0.02288
 41 Pd   -0.03237    0.00420    0.01707
 42 Au   -0.00102    0.02613    0.01709
 43 Pd    0.01367    0.00297   -0.00886
 44 Au    0.00075   -0.00902   -0.02269
 45 Pd   -0.00467    0.00882   -0.02018
 46 Pd    0.00535   -0.02899    0.02161

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.675    31.675   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    139.454   139.454   1.2% |
Hamiltonian:                                21.447     0.118   0.0% |
 Atomic:                                     2.447     1.273   0.0% |
  XC Correction:                             1.174     1.174   0.0% |
 Calculate atomic Hamiltonians:             12.667    12.667   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 6.147     6.147   0.1% |
LCAO initialization:                       140.852     0.513   0.0% |
 LCAO eigensolver:                          10.406     0.003   0.0% |
  Calculate projections:                     0.083     0.083   0.0% |
  DenseAtomicCorrection:                     0.055     0.055   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           0.888     0.888   0.0% |
  Potential matrix:                          9.316     9.316   0.1% |
  Sum over cells:                            0.050     0.050   0.0% |
 LCAO to grid:                             127.947   127.947   1.1% |
 Set positions (LCAO WFS):                   1.986     0.409   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.125     1.125   0.0% |
  ST tci:                                    0.361     0.361   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                1.098     1.098   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               11554.841   462.606   3.9% |-|
 Davidson:                                9709.044  1883.663  15.8% |-----|
  Apply H:                                 945.725   930.359   7.8% |--|
   HMM T:                                   15.366    15.366   0.1% |
  Subspace diag:                          1611.204     0.042   0.0% |
   calc_h_matrix:                         1172.028   268.151   2.2% ||
    Apply H:                               903.877   888.393   7.4% |--|
     HMM T:                                 15.484    15.484   0.1% |
   diagonalize:                             33.175    33.175   0.3% |
   rotate_psi:                             405.958   405.958   3.4% ||
  calc. matrices:                         3531.415  1662.294  13.9% |-----|
   Apply H:                               1869.121  1838.390  15.4% |-----|
    HMM T:                                  30.732    30.732   0.3% |
  diagonalize:                             909.375   909.375   7.6% |--|
  rotate_psi:                              827.663   827.663   6.9% |--|
 Density:                                  859.726     0.009   0.0% |
  Atomic density matrices:                   2.283     2.283   0.0% |
  Mix:                                     341.335   341.335   2.9% ||
  Multipole moments:                         0.153     0.153   0.0% |
  Pseudo density:                          515.945   515.937   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              487.426     2.525   0.0% |
  Atomic:                                   69.784    44.400   0.4% |
   XC Correction:                           25.383    25.383   0.2% |
  Calculate atomic Hamiltonians:           276.471   276.471   2.3% ||
  Communicate:                               0.270     0.270   0.0% |
  Poisson:                                   1.246     1.246   0.0% |
  XC 3D grid:                              137.130   137.130   1.1% |
 Orthonormalize:                            36.039     0.003   0.0% |
  calc_s_matrix:                             6.188     6.188   0.1% |
  inverse-cholesky:                          0.444     0.444   0.0% |
  projections:                              20.436    20.436   0.2% |
  rotate_psi_s:                              8.969     8.969   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      57.057    57.057   0.5% |
-------------------------------------------------------------------
Total:                                             11946.467 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 17:37:50 2023
