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

User:   lacmarco@node422.cluster
Date:   Wed Mar 22 20:50:14 2023
Arch:   x86_64
Pid:    29494
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10243855.690308

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.07 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        
                   Pd             Pd              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                APd            PAu                
          Pd             Au             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

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

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 20:54:09  -173.174157
iter:   2 20:55:37  -161.010750  -1.33  -1.21
iter:   3 20:57:03  -155.478480  -1.44  -1.27
iter:   4 20:58:30  -192.151431  -0.74  -1.32
iter:   5 20:59:58  -148.003040  -0.91  -1.29
iter:   6 21:01:26  -138.592452  -1.78  -1.75
iter:   7 21:02:54  -137.291717  -2.34  -1.80
iter:   8 21:04:23  -136.917117  -1.93  -1.85
iter:   9 21:05:52  -134.260730  -2.43  -1.86
iter:  10 21:07:21  -134.112554  -2.74  -2.05
iter:  11 21:08:51  -134.087503c -2.83  -2.13
iter:  12 21:10:19  -133.913684c -3.45  -2.21
iter:  13 21:11:47  -133.905632c -3.20  -2.28
iter:  14 21:13:16  -133.808531c -3.46  -2.37
iter:  15 21:14:44  -133.756826c -3.32  -2.53
iter:  16 21:16:13  -133.676780c -3.56  -2.60
iter:  17 21:17:43  -133.673709c -4.10  -2.92
iter:  18 21:19:12  -133.666854c -4.49  -2.97
iter:  19 21:20:41  -133.664481c -4.62  -3.03
iter:  20 21:22:10  -133.663472c -4.90  -3.11
iter:  21 21:23:41  -133.663199c -4.76  -3.16
iter:  22 21:25:14  -133.665405c -5.22  -3.28
iter:  23 21:26:46  -133.663895c -5.60  -3.33
iter:  24 21:28:19  -133.663683c -5.65  -3.40
iter:  25 21:29:52  -133.663835c -5.39  -3.55
iter:  26 21:31:23  -133.663604c -6.06  -3.79
iter:  27 21:32:54  -133.663516c -6.69  -3.95
iter:  28 21:34:25  -133.663567c -6.69  -4.03c
iter:  29 21:35:55  -133.663357c -6.53  -4.06c
iter:  30 21:37:25  -133.663377c -6.89  -4.10c
iter:  31 21:38:54  -133.663296c -6.93  -4.22c
iter:  32 21:40:23  -133.663267c -7.25  -4.36c
iter:  33 21:41:55  -133.663237c -7.51c -4.44c

Converged after 33 iterations.

Dipole moment: (-159.030950, -2.186877, 0.033623) |e|*Ang

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

Kinetic:       -214.672710
Potential:      +19.167303
External:        +0.000000
XC:             +66.525972
Entropy (-ST):   -2.555486
Local:           -3.406059
--------------------------
Free energy:   -134.940979
Extrapolated:  -133.663237

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47058    1.47931
  0   350     -0.44243    1.36389
  0   351     -0.42835    1.30128
  0   352     -0.41406    1.23502

  1   349     -0.41750    1.25121
  1   350     -0.39778    1.15679
  1   351     -0.36787    1.00852
  1   352     -0.35289    0.93374


Fermi level: -0.36616

No gap

Forces in eV/Ang:
  0 Pd   -0.03204   -0.13124    0.41441
  1 Au   -0.01899   -0.00135   -0.06215
  2 Pd    0.03878   -0.06339    0.02976
  3 Pd    0.20422    0.00851    0.01342
  4 Pd   -0.14617    0.13025   -0.47727
  5 Pd   -0.10100   -0.05165   -0.37799
  6 Pd   -0.00963    0.08781   -0.43523
  7 Pd   -0.25619   -0.20487   -0.22432
  8 Pd    0.14022   -0.18489   -0.26835
  9 Au    0.20270   -0.18648   -0.13536
 10 Au   -0.25288   -0.29184   -0.21196
 11 Pd    0.07587   -0.13637    0.15800
 12 Au   -0.00602   -0.30719    0.26522
 13 Pd   -0.06329   -0.29857   -0.03272
 14 Pd    0.16608   -0.16355    0.04850
 15 Au    0.03066    0.12754    0.24140
 16 Pd    0.01930   -0.33528    0.12552
 17 Pd    0.20810    0.18828    0.58800
 18 Pd   -0.04798   -0.06915    0.28617
 19 Pd    0.03721    0.08139    0.27567
 20 Au   -0.09328    0.05831    0.38141
 21 Pd   -0.07508    0.06055    0.03966
 22 Pd   -0.01561   -0.06749   -0.36537
 23 Au   -0.08742   -0.05442   -0.12892
 24 Pd    0.05053   -0.02792    0.28286
 25 Pd    0.14701    0.02602    0.35010
 26 Pd   -0.00686   -0.21558    0.03219
 27 Pd   -0.00501    0.07547    0.10596
 28 Pd    0.02860    0.08993   -0.36329
 29 Pd   -0.16462    0.13573   -0.44233
 30 Pd    0.05258    0.14309   -0.08168
 31 Au    0.04203    0.12621   -0.35639
 32 Pd   -0.11954   -0.04631   -0.03859
 33 Pd    0.05621    0.17970   -0.20521
 34 Pd    0.00782    0.23282    0.10242
 35 Au   -0.16678    0.44817   -0.06479
 36 Pd    0.09844    0.37378    0.04227
 37 Au    0.05859    0.11698    0.22197
 38 Pd    0.01741    0.24477    0.16736
 39 Pd   -0.12954   -0.26753    0.05211
 40 Pd   -0.08912    0.04072    0.50456
 41 Pd    0.16942   -0.17014   -0.01735
 42 Pd   -0.08814    0.12890    0.40867
 43 Pd    0.06968   -0.06009    0.20186
 44 Pd    0.05607    0.20412   -0.16879
 45 Pd   -0.07906   -0.14368   -0.28743
 46 Pd    0.08088    0.16698   -0.56866

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277682   -0.013124   10.041441    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074173    2.198510    9.993785    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591984    4.024510   10.822362    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813343    1.833056   10.820729    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266269    3.677433   11.591046    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.475600    1.460599   11.600974    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972702    3.306749   12.414637    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152860    1.078835   12.435728    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704536    2.913038   13.250712    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.915597    0.714233   13.264011    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.358005    2.535902   14.075737    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595694    0.352804   14.112733    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075470    2.167926   14.942841    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274557   -0.029857   14.913048    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809529    1.815850   15.740557    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.591172    4.043604   15.759847    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487630    1.432235   16.567645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301696    3.683236   16.613893    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173681    1.092408   17.403097    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977386    3.306106   17.402047    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.885999    0.738713   18.232007    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683005    2.937582   18.197832    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586546    0.359692   18.976716    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.374551    2.559643   19.000361    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876311    4.394498   10.028286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681146    6.598537   10.035010    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177793    8.406581   10.822605    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382792    6.237041   10.829982    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874118    8.070691   11.602445    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059610    5.876627   11.594541    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569295    7.709567   12.449992    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.773054    5.509234   12.422521    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268931    7.324185   13.273687    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491321    5.148142   13.257025    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974447    6.985658   14.107175    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161801    4.808548   14.090454    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676288    6.633313   14.920546    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877117    4.408988   14.938517    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385034    6.253971   15.752442    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165525    8.401386   15.740917    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.067160    5.867126   16.605549    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888200    8.044685   16.553358    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760037    5.509503   17.415347    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571005    7.689248   17.394666    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491307    5.150584   18.176987    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272980    7.314448   18.165124    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.981753    6.979074   18.956386    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:44:08  -142.558194  -1.26
iter:   2 21:45:43  -139.158126  -1.58  -1.79
iter:   3 21:47:19  -142.821172  -1.94  -1.93
iter:   4 21:48:50  -134.545255  -2.48  -1.80
iter:   5 21:50:22  -134.197634  -2.87  -2.39
iter:   6 21:51:53  -134.119613  -2.98  -2.53
iter:   7 21:53:26  -134.118868c -3.65  -2.61
iter:   8 21:54:58  -134.038034c -3.56  -2.60
iter:   9 21:56:31  -134.020034c -4.07  -2.82
iter:  10 21:58:02  -134.016559c -4.53  -2.96
iter:  11 21:59:32  -134.013344c -4.30  -3.05
iter:  12 22:01:05  -134.014183c -4.67  -3.25
iter:  13 22:02:38  -134.013886c -5.01  -3.28
iter:  14 22:04:09  -134.013461c -5.24  -3.38
iter:  15 22:05:38  -134.012366c -5.24  -3.44
iter:  16 22:07:07  -134.011491c -5.33  -3.59
iter:  17 22:08:38  -134.011065c -5.42  -3.71
iter:  18 22:10:12  -134.011031c -6.01  -3.80
iter:  19 22:11:44  -134.010918c -6.29  -3.86
iter:  20 22:13:18  -134.011026c -6.13  -3.92
iter:  21 22:14:56  -134.010926c -6.39  -4.00c
iter:  22 22:16:33  -134.010890c -6.75  -4.10c
iter:  23 22:18:09  -134.010963c -6.85  -4.22c
iter:  24 22:19:47  -134.011007c -6.69  -4.29c
iter:  25 22:21:22  -134.011041c -6.91  -4.41c
iter:  26 22:22:54  -134.011008c -7.18  -4.53c
iter:  27 22:24:25  -134.011028c -7.48c -4.52c

Converged after 27 iterations.

Dipole moment: (-158.771367, -0.468430, 0.031314) |e|*Ang

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

Kinetic:       -223.178307
Potential:      +26.530125
External:        +0.000000
XC:             +67.342789
Entropy (-ST):   -2.547939
Local:           -3.431665
--------------------------
Free energy:   -135.284997
Extrapolated:  -134.011028

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47438    1.45700
  0   350     -0.45169    1.36277
  0   351     -0.43819    1.30277
  0   352     -0.41692    1.20333

  1   349     -0.42601    1.24648
  1   350     -0.40149    1.12835
  1   351     -0.37491    0.99614
  1   352     -0.36446    0.94396


Fermi level: -0.37568

No gap

Forces in eV/Ang:
  0 Pd   -0.01338   -0.08474    0.12259
  1 Au    0.01379   -0.08824   -0.09071
  2 Pd    0.06008   -0.04967   -0.07231
  3 Pd    0.05306   -0.04618   -0.10734
  4 Pd   -0.05778    0.03934   -0.22190
  5 Pd   -0.06396   -0.03864   -0.30518
  6 Pd   -0.12523    0.02475    0.11072
  7 Pd    0.00362    0.06533    0.01829
  8 Pd   -0.02932    0.04092   -0.00031
  9 Au   -0.05788    0.03299   -0.03342
 10 Au    0.10129    0.06783    0.02826
 11 Pd    0.01090   -0.07295   -0.02613
 12 Au   -0.07007    0.04939   -0.04816
 13 Pd    0.03160   -0.03427    0.00804
 14 Pd    0.03099   -0.08648    0.03285
 15 Au    0.09788    0.02888   -0.05191
 16 Pd    0.10134   -0.04792   -0.05040
 17 Pd    0.14263    0.06762    0.11109
 18 Pd    0.00693   -0.06115    0.18873
 19 Pd    0.05513    0.01339    0.17559
 20 Au   -0.10556    0.07044    0.15785
 21 Pd   -0.05111    0.05281    0.04037
 22 Pd   -0.01438   -0.04163   -0.18341
 23 Au   -0.12588   -0.01712   -0.00738
 24 Pd    0.04746   -0.03283    0.01895
 25 Pd    0.13700    0.03197    0.07552
 26 Pd    0.02273   -0.04002   -0.04018
 27 Pd    0.00118    0.01474   -0.02548
 28 Pd    0.01592    0.04803   -0.25735
 29 Pd   -0.04899    0.07334   -0.23662
 30 Pd   -0.09451    0.06860    0.06211
 31 Au   -0.08974    0.07377    0.21126
 32 Pd   -0.02517    0.09900   -0.02519
 33 Pd   -0.06553   -0.00746    0.03710
 34 Pd    0.05880   -0.03837   -0.01340
 35 Au    0.03093   -0.13400    0.04399
 36 Pd    0.02388   -0.02737   -0.03548
 37 Au   -0.04149    0.03909   -0.04882
 38 Pd   -0.03853   -0.01886   -0.01437
 39 Pd    0.03763   -0.03829    0.04734
 40 Pd   -0.02861   -0.11981    0.17658
 41 Pd   -0.00680   -0.05537   -0.06068
 42 Pd    0.02885    0.01792    0.25168
 43 Pd    0.04151   -0.05057    0.20324
 44 Pd    0.00226    0.10245    0.01635
 45 Pd   -0.03944   -0.03396   -0.03125
 46 Pd    0.03942    0.13767   -0.24430

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.275241   -0.026860   10.066709    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.075438    2.187460    9.980965    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600418    4.016785   10.814050    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.824877    1.827494   10.807649    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255541    3.685477   11.551867    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465185    1.454532   11.553784    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956835    3.311950   12.417998    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147152    1.082068   12.432619    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704246    2.913703   13.244222    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.913243    0.713870   13.256584    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.364572    2.537356   14.074171    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598879    0.340416   14.113268    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.066576    2.166708   14.943204    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276982   -0.041313   14.913265    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817391    1.801121   15.745824    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.604131    4.050275   15.759169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500747    1.418192   16.564370    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.324507    3.696206   16.641900    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173393    1.083110   17.433541    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.985165    3.309735   17.430598    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.870577    0.748910   18.260884    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674818    2.945632   18.203825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584375    0.352871   18.945032    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356732    2.556197   18.996340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883452    4.389728   10.037452    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701786    6.603155   10.052856    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180466    8.396402   10.818362    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382819    6.240696   10.829348    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876793    8.078850   11.561579    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049536    5.889047   11.554363    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.558759    7.721572   12.455783    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.762860    5.521479   12.440331    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.262915    7.335433   13.269614    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484490    5.151531   13.256724    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.981977    6.986464   14.107964    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.161654    4.802590   14.094389    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681636    6.638881   14.917132    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.873346    4.416680   14.937758    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380641    6.257500   15.754672    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167109    8.390174   15.748080    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061446    5.853145   16.639726    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891425    8.033682   16.545364    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.761520    5.514839   17.456596    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577863    7.681489   17.424895    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492937    5.168283   18.174971    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.266155    7.306754   18.154312    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.988619    7.000278   18.912213    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:26:42  -137.525917  -1.75
iter:   2 22:28:18  -152.253809  -1.61  -1.98
iter:   3 22:29:52  -135.710306  -2.03  -1.67
iter:   4 22:31:28  -134.522838  -2.77  -2.22
iter:   5 22:33:04  -134.220980  -3.24  -2.48
iter:   6 22:34:41  -134.167409  -3.91  -2.68
iter:   7 22:36:17  -134.139013c -3.86  -2.82
iter:   8 22:37:51  -134.129767c -4.35  -2.94
iter:   9 22:39:25  -134.124520c -4.23  -3.05
iter:  10 22:41:01  -134.124155c -4.81  -3.19
iter:  11 22:42:37  -134.125657c -5.02  -3.27
iter:  12 22:44:09  -134.123849c -4.91  -3.25
iter:  13 22:45:41  -134.121790c -5.35  -3.36
iter:  14 22:47:13  -134.120760c -5.47  -3.54
iter:  15 22:48:46  -134.120408c -5.75  -3.63
iter:  16 22:50:19  -134.120663c -5.90  -3.77
iter:  17 22:51:51  -134.120238c -6.04  -3.83
iter:  18 22:53:24  -134.120321c -6.21  -3.94
iter:  19 22:54:55  -134.120418c -6.27  -4.07c
iter:  20 22:56:25  -134.120267c -6.85  -4.13c
iter:  21 22:57:53  -134.120300c -7.05  -4.25c
iter:  22 22:59:23  -134.120378c -6.88  -4.36c
iter:  23 23:00:55  -134.120356c -7.19  -4.51c
iter:  24 23:02:27  -134.120396c -7.51c -4.39c

Converged after 24 iterations.

Dipole moment: (-156.955689, 0.991421, 0.026512) |e|*Ang

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

Kinetic:       -228.013025
Potential:      +30.461398
External:        +0.000000
XC:             +68.098822
Entropy (-ST):   -2.530163
Local:           -3.402510
--------------------------
Free energy:   -135.385477
Extrapolated:  -134.120396

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48021    1.44206
  0   350     -0.45890    1.35247
  0   351     -0.44631    1.29617
  0   352     -0.42192    1.18130

  1   349     -0.43567    1.24688
  1   350     -0.40944    1.12036
  1   351     -0.38303    0.98890
  1   352     -0.37424    0.94502


Fermi level: -0.38525

No gap

Forces in eV/Ang:
  0 Pd    0.03268   -0.03708   -0.00532
  1 Au    0.04823   -0.07764   -0.01279
  2 Pd   -0.03195    0.02042   -0.02041
  3 Pd   -0.06859    0.00071   -0.07315
  4 Pd   -0.00314   -0.00782   -0.08005
  5 Pd    0.00219    0.03359   -0.09759
  6 Pd   -0.08010    0.00154    0.02254
  7 Pd    0.00914    0.11360    0.01333
  8 Pd   -0.01566    0.00297    0.01296
  9 Au   -0.01061    0.04183   -0.01415
 10 Au    0.00440    0.02842   -0.06542
 11 Pd   -0.01438    0.06253   -0.10974
 12 Au    0.03295    0.00343    0.09376
 13 Pd    0.04740    0.05473    0.06794
 14 Pd   -0.02667    0.00923    0.03265
 15 Au   -0.01003   -0.04735    0.00266
 16 Pd    0.08869    0.04765   -0.09506
 17 Pd    0.04364   -0.01982    0.05535
 18 Pd    0.01620   -0.00310    0.06435
 19 Pd    0.04780   -0.01545    0.04435
 20 Au   -0.06156    0.06670    0.05048
 21 Pd    0.00521    0.02492   -0.01863
 22 Pd   -0.03016    0.00841   -0.08433
 23 Au   -0.11416    0.01730    0.00545
 24 Pd    0.06133   -0.02971    0.05178
 25 Pd    0.06622   -0.04420    0.04716
 26 Pd    0.00885    0.06462   -0.05784
 27 Pd   -0.01161   -0.01097    0.00414
 28 Pd   -0.02494    0.00874   -0.13113
 29 Pd    0.00550   -0.01160   -0.05483
 30 Pd   -0.06592    0.01905    0.08775
 31 Au   -0.06693    0.00450    0.03570
 32 Pd    0.02961   -0.01453    0.00244
 33 Pd    0.00140   -0.01767   -0.00358
 34 Pd   -0.07336   -0.03457   -0.05554
 35 Au   -0.01197    0.00918   -0.03988
 36 Pd    0.01730   -0.09692    0.09309
 37 Au    0.01937   -0.05075    0.14300
 38 Pd    0.01637   -0.06146   -0.07150
 39 Pd    0.06054    0.04037    0.02550
 40 Pd    0.00380   -0.12504   -0.02516
 41 Pd   -0.01198   -0.00969   -0.11280
 42 Pd    0.08728   -0.05806    0.04299
 43 Pd   -0.00779   -0.01680    0.08050
 44 Pd   -0.00579   -0.02402    0.06178
 45 Pd    0.01084    0.01132    0.06958
 46 Pd   -0.01464    0.11130    0.00876

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278459   -0.037248   10.077599    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.082004    2.173691    9.974606    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599306    4.016422   10.808907    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.821320    1.825840   10.793924    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250452    3.688129   11.524768    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461258    1.456528   11.522575    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941104    3.314555   12.418540    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144422    1.096327   12.431542    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703232    2.912821   13.241638    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.912718    0.717719   13.251221    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.365257    2.539198   14.063400    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598651    0.343449   14.100367    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.067931    2.164286   14.957716    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283461   -0.040301   14.921955    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817808    1.796202   15.752203    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.607297    4.047289   15.761238    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516781    1.417138   16.551882    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.339336    3.699364   16.663013    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.175031    1.079113   17.454197    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994253    3.309554   17.447937    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.856742    0.761430   18.279982    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672222    2.952005   18.203666    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579598    0.351201   18.920722    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.335285    2.556896   18.994702    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894209    4.384061   10.049491    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.718365    6.599093   10.067666    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182441    8.399792   10.809674    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381269    6.241061   10.830535    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874636    8.083380   11.528168    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045640    5.892679   11.530517    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547124    7.729134   12.468489    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.751119    5.527081   12.447945    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.263860    7.336833   13.268292    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.482895    5.151774   13.254505    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.974908    6.984081   14.101784    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158699    4.805452   14.089938    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686436    6.631036   14.928528    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.875118    4.413498   14.957992    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381486    6.252587   15.747398    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174500    8.389637   15.754172    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.059360    5.832561   16.651656    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892275    8.027454   16.527867    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772706    5.510028   17.478974    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579644    7.676275   17.446914    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493164    5.172564   18.181031    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264707    7.304565   18.157566    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989598    7.023097   18.894359    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:04:40  -135.231616  -2.10
iter:   2 23:06:12  -135.216978  -2.34  -2.22
iter:   3 23:07:44  -136.039266  -2.72  -2.30
iter:   4 23:09:16  -134.203012  -3.23  -2.12
iter:   5 23:10:48  -134.181792  -4.04  -2.91
iter:   6 23:12:19  -134.173920c -4.18  -3.04
iter:   7 23:13:51  -134.169669c -4.47  -3.15
iter:   8 23:15:24  -134.169397c -4.78  -3.30
iter:   9 23:16:57  -134.168375c -5.09  -3.37
iter:  10 23:18:32  -134.184088c -4.93  -3.49
iter:  11 23:20:06  -134.167523c -5.05  -3.09
iter:  12 23:21:38  -134.167342c -5.66  -3.77
iter:  13 23:23:11  -134.167271c -5.84  -3.84
iter:  14 23:24:47  -134.167130c -6.08  -3.99
iter:  15 23:26:20  -134.167254c -6.15  -4.10c
iter:  16 23:27:54  -134.167065c -6.45  -4.17c
iter:  17 23:29:27  -134.167185c -6.70  -4.26c
iter:  18 23:30:59  -134.167042c -6.96  -4.22c
iter:  19 23:32:30  -134.167005c -7.20  -4.54c
iter:  20 23:34:02  -134.167055c -7.37  -4.61c
iter:  21 23:35:34  -134.167099c -7.54c -4.76c

Converged after 21 iterations.

Dipole moment: (-155.543524, 1.828471, 0.024804) |e|*Ang

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

Kinetic:       -230.672445
Potential:      +32.597179
External:        +0.000000
XC:             +68.559052
Entropy (-ST):   -2.518094
Local:           -3.391839
--------------------------
Free energy:   -135.426146
Extrapolated:  -134.167099

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48910    1.43894
  0   350     -0.46629    1.34246
  0   351     -0.45368    1.28568
  0   352     -0.42928    1.17017

  1   349     -0.44554    1.24786
  1   350     -0.41900    1.11987
  1   351     -0.39085    0.97969
  1   352     -0.38450    0.94798


Fermi level: -0.39491

No gap

Forces in eV/Ang:
  0 Pd    0.03625   -0.01147   -0.04227
  1 Au    0.03121   -0.02145   -0.01303
  2 Pd   -0.04732    0.02241    0.01143
  3 Pd   -0.05740    0.02223   -0.02698
  4 Pd    0.02184   -0.01664   -0.01619
  5 Pd    0.00853    0.04231   -0.01338
  6 Pd   -0.01802    0.00713    0.04736
  7 Pd    0.01404    0.03893    0.03531
  8 Pd   -0.04682    0.02735   -0.00323
  9 Au   -0.01201    0.02692   -0.00455
 10 Au    0.01461    0.04061   -0.05803
 11 Pd   -0.02393    0.03354   -0.07545
 12 Au    0.01600    0.03198    0.06409
 13 Pd    0.02659    0.03615    0.04145
 14 Pd    0.00278    0.00647    0.01762
 15 Au    0.02979   -0.08074   -0.00322
 16 Pd    0.02973    0.05217   -0.08539
 17 Pd   -0.03130   -0.06278   -0.01466
 18 Pd   -0.01384    0.02093    0.02851
 19 Pd    0.01220   -0.01790    0.03366
 20 Au    0.00222    0.03761    0.01183
 21 Pd    0.01279   -0.02416   -0.01261
 22 Pd   -0.04456    0.04905   -0.03757
 23 Au   -0.06404    0.00659    0.02695
 24 Pd    0.03023   -0.01989    0.01257
 25 Pd    0.00595   -0.05538    0.00092
 26 Pd   -0.00411    0.03896   -0.02802
 27 Pd    0.01464   -0.00870    0.01717
 28 Pd   -0.03143   -0.01030   -0.04444
 29 Pd    0.01510   -0.02612    0.00977
 30 Pd   -0.00155    0.00593    0.08133
 31 Au   -0.03741   -0.03220    0.05951
 32 Pd    0.01140    0.02741   -0.01451
 33 Pd   -0.02000   -0.02444   -0.02159
 34 Pd   -0.04233   -0.02400   -0.05558
 35 Au    0.02008   -0.04028   -0.04487
 36 Pd   -0.01230   -0.03917    0.05163
 37 Au   -0.00349   -0.04161    0.04601
 38 Pd    0.04056   -0.03172   -0.00327
 39 Pd    0.04222    0.00942    0.02430
 40 Pd    0.02716   -0.00971   -0.06271
 41 Pd   -0.00953    0.01237   -0.08618
 42 Pd    0.03151   -0.01070    0.00293
 43 Pd   -0.00310    0.00631   -0.00206
 44 Pd    0.01599   -0.05253    0.05039
 45 Pd    0.03193    0.00967    0.04630
 46 Pd   -0.02235    0.05014    0.05689

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284270   -0.043682   10.078507    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.088431    2.165612    9.969370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593116    4.018554   10.808388    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813891    1.828076   10.784876    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250611    3.687725   11.509174    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459969    1.462435   11.505747    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932445    3.317170   12.424512    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144248    1.105550   12.435325    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696540    2.916034   13.238847    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.911250    0.722034   13.247833    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367437    2.544813   14.051084    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595685    0.347378   14.086409    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069658    2.167138   14.971984    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.289162   -0.036989   14.930297    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.819748    1.793662   15.757252    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.614033    4.035804   15.762075    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.526972    1.421834   16.536054    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.341950    3.693067   16.671627    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173252    1.079853   17.468252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999475    3.307553   17.461606    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851327    0.771641   18.291324    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672249    2.951271   18.202561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.571483    0.356968   18.903946    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.317854    2.557492   18.997333    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.902502    4.378997   10.056554    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726471    6.590466   10.074942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182640    8.404581   10.802861    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382981    6.240539   10.833665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869831    8.084290   11.506929    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045145    5.891645   11.519621    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542779    7.733843   12.484204    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741491    5.525638   12.459451    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264728    7.342293   13.265233    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478981    5.149236   13.250008    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967632    6.980798   14.092397    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.160258    4.801202   14.082362    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.686849    6.625046   14.938957    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.874877    4.407771   14.970892    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387244    6.247823   15.745761    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182422    8.388745   15.760340    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.061853    5.824181   16.651124    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892035    8.025805   16.509567    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780216    5.508174   17.491335    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580653    7.674740   17.456548    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.495937    5.168641   18.189265    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267986    7.304064   18.163082    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987607    7.039499   18.891130    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:37:46  -134.574662  -2.43
iter:   2 23:39:17  -134.363326  -2.79  -2.46
iter:   3 23:40:48  -134.299163c -3.52  -2.68
iter:   4 23:42:21  -134.213831c -3.99  -2.68
iter:   5 23:43:53  -134.192486c -4.50  -2.96
iter:   6 23:45:25  -134.189692c -4.63  -3.21
iter:   7 23:46:57  -134.187806c -4.80  -3.34
iter:   8 23:48:28  -134.187207c -5.06  -3.48
iter:   9 23:49:59  -134.187452c -5.43  -3.59
iter:  10 23:51:21  -134.188145c -5.43  -3.70
iter:  11 23:52:51  -134.186958c -5.71  -3.54
iter:  12 23:54:23  -134.186821c -6.02  -3.75
iter:  13 23:55:52  -134.186645c -6.38  -3.95
iter:  14 23:57:21  -134.186640c -6.29  -4.05c
iter:  15 23:58:51  -134.186625c -6.32  -4.25c
iter:  16 00:00:21  -134.186520c -6.90  -4.39c
iter:  17 00:01:50  -134.186536c -7.08  -4.36c
iter:  18 00:03:19  -134.186561c -7.34  -4.41c
iter:  19 00:04:51  -134.186521c -7.37  -4.57c
iter:  20 00:06:24  -134.186540c -7.57c -4.68c

Converged after 20 iterations.

Dipole moment: (-154.993140, 2.323895, 0.023656) |e|*Ang

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

Kinetic:       -232.351347
Potential:      +33.961045
External:        +0.000000
XC:             +68.843410
Entropy (-ST):   -2.512722
Local:           -3.383287
--------------------------
Free energy:   -135.442901
Extrapolated:  -134.186540

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49563    1.43801
  0   350     -0.47107    1.33369
  0   351     -0.45848    1.27661
  0   352     -0.43637    1.17174

  1   349     -0.45309    1.25154
  1   350     -0.42679    1.12489
  1   351     -0.39709    0.97706
  1   352     -0.39209    0.95210


Fermi level: -0.40168

No gap

Forces in eV/Ang:
  0 Pd    0.00946   -0.00783   -0.00585
  1 Au    0.00204    0.01670   -0.00073
  2 Pd   -0.01422    0.01031    0.01681
  3 Pd   -0.01038    0.00408    0.00787
  4 Pd    0.01739   -0.01474   -0.00878
  5 Pd    0.00367    0.00634    0.01252
  6 Pd    0.00765   -0.01703    0.01342
  7 Pd    0.01092   -0.01171    0.00766
  8 Pd   -0.02933    0.00598   -0.00221
  9 Au   -0.01382    0.01249    0.00799
 10 Au    0.00202    0.00944   -0.05210
 11 Pd   -0.01087    0.01521   -0.04445
 12 Au    0.00556   -0.00305    0.03382
 13 Pd    0.01171    0.00597    0.02186
 14 Pd    0.00358   -0.00291   -0.00395
 15 Au    0.01442   -0.00196   -0.00518
 16 Pd   -0.00124   -0.00219   -0.02980
 17 Pd   -0.02409   -0.02787   -0.03106
 18 Pd   -0.02186    0.00708    0.01735
 19 Pd   -0.02127    0.01960    0.02391
 20 Au    0.00453   -0.00143   -0.00605
 21 Pd   -0.00214   -0.00892   -0.00683
 22 Pd   -0.02364    0.03499   -0.03124
 23 Au   -0.01201   -0.01121    0.02964
 24 Pd   -0.00432    0.00193   -0.00523
 25 Pd   -0.01596   -0.02654    0.02202
 26 Pd   -0.00536   -0.00399   -0.00333
 27 Pd    0.01214    0.00251    0.01680
 28 Pd    0.00211   -0.01552   -0.00046
 29 Pd    0.00989   -0.00987    0.01642
 30 Pd    0.01257   -0.00883   -0.00520
 31 Au    0.00323    0.00968    0.01943
 32 Pd   -0.00147    0.00448    0.00235
 33 Pd   -0.00291    0.00516    0.00108
 34 Pd   -0.01745   -0.00356   -0.03865
 35 Au   -0.01250   -0.00258   -0.01860
 36 Pd    0.00448   -0.01809    0.02236
 37 Au    0.01581   -0.00927    0.02632
 38 Pd    0.02435   -0.02270    0.01939
 39 Pd    0.00092    0.00987    0.01457
 40 Pd    0.02567    0.02588   -0.03670
 41 Pd    0.00508    0.01036   -0.00462
 42 Pd   -0.00535    0.01796   -0.01596
 43 Pd    0.00571    0.00925   -0.02821
 44 Pd    0.02097   -0.02172    0.01011
 45 Pd    0.02181    0.00026    0.01355
 46 Pd   -0.00667    0.00117    0.01680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286448   -0.046272   10.078611    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089988    2.165667    9.968037    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590479    4.020064   10.810021    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811379    1.828733   10.783641    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252485    3.685990   11.504089    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459944    1.464126   11.502779    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.931103    3.315557   12.427391    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145521    1.106321   12.436859    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691741    2.917318   13.238093    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.909114    0.724538   13.248042    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.368284    2.547098   14.042273    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.593880    0.349920   14.078028    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070552    2.167192   14.978919    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291874   -0.035701   14.934737    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820517    1.792548   15.757865    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.617156    4.033782   15.761500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.529312    1.422161   16.529241    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.340292    3.688900   16.670135    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.170350    1.080541   17.473837    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998115    3.309739   17.467764    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.850211    0.773704   18.293405    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671766    2.950467   18.201597    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567062    0.362058   18.896051    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.312489    2.556180   19.001379    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903793    4.378161   10.057517    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726719    6.585719   10.079613    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182142    8.404920   10.800922    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384677    6.240811   10.836225    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.869319    8.082771   11.501659    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046062    5.890550   11.518528    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542935    7.733898   12.486604    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739720    5.527061   12.464425    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.264699    7.343905   13.264986    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.477837    5.149484   13.249501    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.964116    6.979627   14.085798    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.158838    4.800074   14.078789    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.687753    6.621348   14.943805    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876846    4.405657   14.977003    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391109    6.243921   15.747519    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.184164    8.389829   15.763461    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.065306    5.824917   16.647261    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892636    8.026482   16.505327    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781287    5.509920   17.492652    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581673    7.675330   17.455868    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498983    5.165711   18.192112    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271076    7.303880   18.165764    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986588    7.043425   18.891516    ( 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 00:08:36  -134.220565  -3.29
iter:   2 00:10:09  -134.483047  -3.65  -3.00
iter:   3 00:11:45  -134.214628c -3.92  -2.50
iter:   4 00:13:18  -134.191280c -4.81  -3.03
iter:   5 00:14:48  -134.190598c -5.39  -3.60
iter:   6 00:16:21  -134.190268c -5.42  -3.67
iter:   7 00:17:56  -134.189866c -5.68  -3.84
iter:   8 00:19:31  -134.189954c -6.10  -3.98
iter:   9 00:21:07  -134.190357c -6.13  -4.11c
iter:  10 00:22:42  -134.189884c -6.35  -3.79
iter:  11 00:24:16  -134.189923c -6.66  -4.29c
iter:  12 00:25:50  -134.189893c -6.98  -4.40c
iter:  13 00:27:25  -134.189910c -7.08  -4.48c
iter:  14 00:29:00  -134.189869c -7.24  -4.64c
iter:  15 00:30:36  -134.189875c -7.64c -4.74c

Converged after 15 iterations.

Dipole moment: (-154.919979, 2.440048, 0.023499) |e|*Ang

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

Kinetic:       -232.596744
Potential:      +34.155272
External:        +0.000000
XC:             +68.886251
Entropy (-ST):   -2.512934
Local:           -3.378187
--------------------------
Free energy:   -135.446342
Extrapolated:  -134.189875

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49770    1.43774
  0   350     -0.47275    1.33162
  0   351     -0.46050    1.27605
  0   352     -0.43923    1.17524

  1   349     -0.45552    1.25292
  1   350     -0.42954    1.12790
  1   351     -0.39897    0.97575
  1   352     -0.39460    0.95393


Fermi level: -0.40382

No gap

Forces in eV/Ang:
  0 Pd   -0.00166    0.00155    0.00046
  1 Au   -0.00675    0.01463   -0.00164
  2 Pd    0.00363   -0.00217    0.01601
  3 Pd    0.00498   -0.00714    0.01076
  4 Pd    0.00600   -0.00316   -0.00725
  5 Pd   -0.00012   -0.00782    0.00758
  6 Pd    0.01146   -0.00150    0.00111
  7 Pd    0.00463   -0.02119   -0.00521
  8 Pd   -0.00350    0.00748    0.00241
  9 Au   -0.00873   -0.00881    0.00477
 10 Au   -0.00699   -0.00864   -0.02494
 11 Pd    0.00419   -0.01023   -0.00857
 12 Au   -0.00444    0.00160    0.01244
 13 Pd   -0.00619   -0.01176   -0.00929
 14 Pd    0.00545    0.00105   -0.00120
 15 Au    0.00730    0.00125   -0.00253
 16 Pd   -0.00830   -0.00029   -0.01016
 17 Pd   -0.01145   -0.00877   -0.01850
 18 Pd   -0.00735    0.00266    0.01762
 19 Pd   -0.01984    0.01379    0.01614
 20 Au   -0.01004   -0.00006   -0.00889
 21 Pd   -0.00841    0.00853   -0.01217
 22 Pd   -0.00927    0.01481   -0.01577
 23 Au    0.00731   -0.00936    0.01258
 24 Pd   -0.01411    0.00757    0.00251
 25 Pd   -0.01166   -0.00713    0.00694
 26 Pd    0.00327   -0.00668    0.00307
 27 Pd    0.00612   -0.00469    0.00470
 28 Pd    0.00034    0.00097    0.00924
 29 Pd    0.00608   -0.00719    0.00873
 30 Pd    0.01365   -0.00132   -0.00821
 31 Au    0.00506   -0.00409    0.00688
 32 Pd   -0.00686   -0.00141    0.01417
 33 Pd   -0.00111    0.00812    0.00258
 34 Pd    0.00183    0.01098   -0.00145
 35 Au    0.00391   -0.00291   -0.00446
 36 Pd    0.00579    0.01860   -0.00782
 37 Au   -0.00191    0.00045    0.00084
 38 Pd    0.01290    0.00267    0.01546
 39 Pd   -0.00679   -0.00161    0.00504
 40 Pd    0.00602    0.02239   -0.02350
 41 Pd    0.00200    0.00469   -0.00279
 42 Pd   -0.00084    0.01294   -0.00826
 43 Pd    0.01060   -0.00199   -0.01791
 44 Pd    0.01056   -0.00415   -0.00352
 45 Pd    0.00809   -0.00154    0.00083
 46 Pd    0.00009   -0.00970    0.00113

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.659    31.659   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    155.168   155.168   1.2% |
Hamiltonian:                                22.603     0.114   0.0% |
 Atomic:                                     3.825     2.690   0.0% |
  XC Correction:                             1.135     1.135   0.0% |
 Calculate atomic Hamiltonians:             12.694    12.694   0.1% |
 Communicate:                                0.026     0.026   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.867     5.867   0.0% |
LCAO initialization:                       134.798     0.422   0.0% |
 LCAO eigensolver:                           8.346     0.004   0.0% |
  Calculate projections:                     0.097     0.097   0.0% |
  DenseAtomicCorrection:                     0.086     0.086   0.0% |
  Distribute overlap matrix:                 0.010     0.010   0.0% |
  Orbital Layouts:                           0.573     0.573   0.0% |
  Potential matrix:                          7.518     7.518   0.1% |
  Sum over cells:                            0.058     0.058   0.0% |
 LCAO to grid:                             124.169   124.169   0.9% |
 Set positions (LCAO WFS):                   1.861     0.452   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.939     0.939   0.0% |
  ST tci:                                    0.375     0.375   0.0% |
  mktci:                                     0.092     0.092   0.0% |
PWDescriptor:                                0.608     0.608   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               12846.813   499.628   3.8% |-|
 Davidson:                               10944.067  2289.209  17.3% |------|
  Apply H:                                 927.097   912.012   6.9% |--|
   HMM T:                                   15.085    15.085   0.1% |
  Subspace diag:                          1811.889     0.039   0.0% |
   calc_h_matrix:                         1252.680   331.632   2.5% ||
    Apply H:                               921.049   905.711   6.8% |--|
     HMM T:                                 15.337    15.337   0.1% |
   diagonalize:                             31.942    31.942   0.2% |
   rotate_psi:                             527.227   527.227   4.0% |-|
  calc. matrices:                         3964.201  2123.601  16.0% |-----|
   Apply H:                               1840.600  1810.993  13.7% |----|
    HMM T:                                  29.607    29.607   0.2% |
  diagonalize:                             873.834   873.834   6.6% |--|
  rotate_psi:                             1077.838  1077.838   8.1% |--|
 Density:                                  864.924     0.008   0.0% |
  Atomic density matrices:                   1.893     1.893   0.0% |
  Mix:                                     321.389   321.389   2.4% ||
  Multipole moments:                         0.154     0.154   0.0% |
  Pseudo density:                          541.480   541.472   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              495.734     2.447   0.0% |
  Atomic:                                   68.366    41.157   0.3% |
   XC Correction:                           27.209    27.209   0.2% |
  Calculate atomic Hamiltonians:           289.110   289.110   2.2% ||
  Communicate:                               0.182     0.182   0.0% |
  Poisson:                                   1.609     1.609   0.0% |
  XC 3D grid:                              134.020   134.020   1.0% |
 Orthonormalize:                            42.460     0.003   0.0% |
  calc_s_matrix:                             7.191     7.191   0.1% |
  inverse-cholesky:                          0.683     0.683   0.0% |
  projections:                              23.202    23.202   0.2% |
  rotate_psi_s:                             11.381    11.381   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.763    56.763   0.4% |
-------------------------------------------------------------------
Total:                                             13248.452 100.0%

Memory usage: 1.29 GiB
Date: Thu Mar 23 00:31:03 2023
