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

User:   lacmarco@node029.cluster
Date:   Thu Mar 23 03:06:17 2023
Arch:   x86_64
Pid:    55411
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: -10760468.648328

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: 226.83 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Au     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 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:10:19  -177.428413
iter:   2 03:11:23  -173.500657  -1.27  -1.20
iter:   3 03:12:25  -170.455166  -1.63  -1.24
iter:   4 03:13:28  -163.842303  -1.37  -1.25
iter:   5 03:14:31  -150.870464  -0.72  -1.30
iter:   6 03:15:34  -147.030229  -1.28  -1.61
iter:   7 03:16:36  -141.235388  -1.94  -1.78
iter:   8 03:17:39  -138.967632  -2.20  -1.82
iter:   9 03:18:37  -138.135326  -2.17  -1.91
iter:  10 03:19:33  -138.535776  -2.17  -2.01
iter:  11 03:20:27  -137.465959  -2.95  -2.09
iter:  12 03:21:20  -137.387936  -3.45  -2.18
iter:  13 03:22:14  -137.176560c -3.11  -2.22
iter:  14 03:23:06  -137.020342  -2.79  -2.36
iter:  15 03:24:10  -137.001864c -3.63  -2.58
iter:  16 03:25:18  -136.983512c -4.00  -2.67
iter:  17 03:26:24  -137.103005c -3.66  -2.76
iter:  18 03:27:33  -136.964281c -4.05  -2.63
iter:  19 03:28:41  -136.966847c -4.37  -3.01
iter:  20 03:29:47  -136.969697c -5.02  -3.08
iter:  21 03:30:54  -136.967662c -4.93  -3.09
iter:  22 03:32:01  -136.964613c -4.99  -3.25
iter:  23 03:33:08  -136.965627c -5.49  -3.53
iter:  24 03:34:15  -136.962877c -5.62  -3.55
iter:  25 03:35:36  -136.964537c -6.26  -3.75
iter:  26 03:36:59  -136.963078c -5.93  -3.70
iter:  27 03:38:11  -136.962810c -6.03  -3.93
iter:  28 03:39:21  -136.963112c -6.85  -4.03c
iter:  29 03:40:38  -136.963017c -6.69  -4.10c
iter:  30 03:41:52  -136.963004c -6.89  -4.16c
iter:  31 03:43:05  -136.963202c -7.07  -4.23c
iter:  32 03:44:09  -136.963117c -7.04  -4.27c
iter:  33 03:45:25  -136.963310c -7.37  -4.47c
iter:  34 03:46:30  -136.962953c -7.34  -4.48c
iter:  35 03:47:42  -136.963083c -7.61c -4.51c

Converged after 35 iterations.

Dipole moment: (-160.507508, -4.056757, -0.114545) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -226.975115
Potential:      +29.534316
External:        +0.000000
XC:             +64.964644
Entropy (-ST):   -2.522485
Local:           -3.225685
--------------------------
Free energy:   -138.224325
Extrapolated:  -136.963083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39270    1.51719
  0   355     -0.37333    1.44275
  0   356     -0.35804    1.37926
  0   357     -0.33448    1.27422

  1   354     -0.32548    1.23212
  1   355     -0.30824    1.14908
  1   356     -0.28985    1.05817
  1   357     -0.28276    1.02281


Fermi level: -0.27820

No gap

Forces in eV/Ang:
  0 Pd   -0.01048   -0.14392    0.35661
  1 Pd    0.13380    0.04429    0.32663
  2 Pd   -0.03690    0.00299    0.16905
  3 Pd    0.04890    0.10267   -0.01165
  4 Pd   -0.08724    0.20508   -0.28516
  5 Pd   -0.18748    0.04150   -0.30695
  6 Pd    0.01726    0.30236   -0.14680
  7 Au   -0.28132    0.06276   -0.18264
  8 Pd    0.14788    0.10780   -0.01064
  9 Au    0.18858    0.15559   -0.00006
 10 Pd   -0.11842    0.07521   -0.19207
 11 Pd    0.20139    0.04132   -0.04560
 12 Pd    0.13453    0.17811   -0.14036
 13 Pd   -0.09649   -0.12905   -0.24651
 14 Pd   -0.06410    0.21993   -0.12365
 15 Pd   -0.29206   -0.00312   -0.28375
 16 Au   -0.17282   -0.07783   -0.19929
 17 Au    0.11586    0.01966   -0.11826
 18 Au    0.20819   -0.25377    0.67426
 19 Pd    0.26259   -0.00916    0.17806
 20 Au   -0.17233    0.05249    0.38690
 21 Pd   -0.01694    0.20886    0.03843
 22 Au    0.04609   -0.06715    0.28491
 23 Pd   -0.12112    0.07788    0.02951
 24 Pd    0.05233   -0.06733    0.50836
 25 Pd    0.08093   -0.05193    0.50709
 26 Pd    0.01317   -0.10512   -0.12758
 27 Pd   -0.02735    0.00438    0.14356
 28 Pd    0.14274   -0.00317   -0.47513
 29 Pd   -0.08876   -0.05766   -0.38662
 30 Pd   -0.15327   -0.07113   -0.12583
 31 Pd    0.05669   -0.05205   -0.19142
 32 Pd   -0.12747   -0.26489   -0.14963
 33 Pd   -0.00177   -0.09357   -0.15319
 34 Au    0.09005   -0.19598    0.07614
 35 Pd    0.06036   -0.13678   -0.20441
 36 Pd    0.06839    0.06711   -0.28796
 37 Pd   -0.00000   -0.20120   -0.22820
 38 Au   -0.11296    0.21782   -0.09457
 39 Pd   -0.06322    0.01938   -0.04057
 40 Pd    0.21223    0.05875    0.04079
 41 Pd    0.04010   -0.17107   -0.08609
 42 Au    0.07362   -0.08825    0.60862
 43 Pd    0.09064   -0.18147    0.32543
 44 Pd   -0.18337    0.01813    0.12640
 45 Pd   -0.01045   -0.00691    0.05888
 46 Au    0.03051    0.14548    0.28781
 47 Pd   -0.08574   -0.00021   -0.20363

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279838   -0.014392   10.035661    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089452    2.203074   10.032663    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584417    4.031149   10.836292    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797810    1.842471   10.818222    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272162    3.684917   11.610257    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466952    1.469914   11.608078    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975391    3.328203   12.443480    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.150347    1.105599   12.439896    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705302    2.942306   13.276482    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914185    0.748441   13.277541    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371450    2.572606   14.077726    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608245    0.370573   14.092373    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089525    2.216456   14.902284    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271237   -0.012905   14.891669    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786510    1.854197   15.723341    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558901    4.030537   15.707331    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.468418    1.457980   16.535164    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292472    3.666375   16.543267    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.199298    1.073946   17.441906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999924    3.297051   17.392285    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.878095    0.738131   18.232556    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688820    2.952412   18.197709    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592715    0.359726   19.041744    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371181    2.572874   19.016204    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876491    4.390557   10.050836    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674537    6.590742   10.050709    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179796    8.417627   10.806629    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380558    6.229933   10.833743    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.885532    8.061381   11.591261    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.067196    5.857287   11.600111    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548710    7.688144   12.445577    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.774520    5.491407   12.439018    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.268138    7.302328   13.262583    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485523    5.120815   13.262227    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982670    6.942778   14.104547    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184515    4.750053   14.076492    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673283    6.602646   14.887524    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.377170   14.893499    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.371997    6.251276   15.726249    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172157    8.430077   15.731649    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097295    5.868928   16.559172    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875269    8.044591   16.546484    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776213    5.487788   17.435341    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573101    7.677110   17.407023    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467363    5.131985   18.206506    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279840    7.328126   18.199755    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.181530    4.778278   19.042034    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965091    6.962355   18.992890    ( 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 03:49:48  -160.611331  -1.37
iter:   2 03:50:58  -242.518604  -0.63  -1.56
iter:   3 03:52:15  -148.005554  -1.36  -1.25
iter:   4 03:53:27  -138.873021  -1.94  -1.86
iter:   5 03:54:35  -137.996919  -2.70  -2.29
iter:   6 03:55:42  -137.628291  -2.89  -2.39
iter:   7 03:56:48  -137.415834  -3.07  -2.40
iter:   8 03:57:53  -137.360731c -3.53  -2.59
iter:   9 03:58:58  -137.320360c -3.88  -2.65
iter:  10 04:00:05  -137.297161c -3.61  -2.76
iter:  11 04:01:11  -137.278106c -4.28  -2.93
iter:  12 04:02:24  -137.283346c -4.94  -3.08
iter:  13 04:03:38  -137.276696c -4.57  -3.07
iter:  14 04:04:46  -137.281141c -4.80  -3.14
iter:  15 04:05:58  -137.273319c -4.78  -3.24
iter:  16 04:07:03  -137.272230c -5.35  -3.40
iter:  17 04:08:05  -137.271701c -5.31  -3.55
iter:  18 04:09:35  -137.272825c -5.52  -3.78
iter:  19 04:10:43  -137.271592c -6.16  -3.92
iter:  20 04:11:42  -137.272394c -6.22  -3.88
iter:  21 04:12:37  -137.272022c -6.41  -4.07c
iter:  22 04:13:32  -137.272310c -6.71  -4.17c
iter:  23 04:14:48  -137.272169c -6.71  -4.24c
iter:  24 04:16:08  -137.272159c -7.09  -4.34c
iter:  25 04:17:32  -137.272108c -7.05  -4.45c
iter:  26 04:18:55  -137.272421c -7.38  -4.63c
iter:  27 04:20:21  -137.272134c -7.42c -4.57c

Converged after 27 iterations.

Dipole moment: (-156.723595, -2.983354, -0.118325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -234.315991
Potential:      +35.571094
External:        +0.000000
XC:             +65.964730
Entropy (-ST):   -2.513471
Local:           -3.235232
--------------------------
Free energy:   -138.528870
Extrapolated:  -137.272134

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39788    1.51165
  0   355     -0.37410    1.41868
  0   356     -0.36120    1.36407
  0   357     -0.34155    1.27598

  1   354     -0.32985    1.22112
  1   355     -0.31604    1.15455
  1   356     -0.29319    1.04149
  1   357     -0.28669    1.00902


Fermi level: -0.28488

No gap

Forces in eV/Ang:
  0 Pd   -0.01263   -0.11247    0.13238
  1 Pd    0.10085    0.01548    0.17026
  2 Pd    0.02829   -0.03720    0.01497
  3 Pd    0.02217   -0.00128   -0.01411
  4 Pd   -0.05939    0.08130   -0.23661
  5 Pd   -0.13501    0.03729   -0.23957
  6 Pd   -0.04404    0.03936   -0.00351
  7 Au   -0.00843    0.05921    0.05522
  8 Pd    0.04399    0.00696   -0.07467
  9 Au    0.01535   -0.07112   -0.11228
 10 Pd    0.00915    0.03842   -0.11168
 11 Pd   -0.00402   -0.01539   -0.14820
 12 Pd   -0.06084   -0.04077   -0.01711
 13 Pd    0.03323    0.09832   -0.01120
 14 Pd   -0.05218   -0.02943    0.05480
 15 Pd   -0.05337    0.11245   -0.05221
 16 Au    0.08356   -0.05238    0.05710
 17 Au    0.03855   -0.03008    0.03289
 18 Au   -0.12392    0.02307    0.24243
 19 Pd    0.03748    0.01491    0.11505
 20 Au    0.13689    0.03555    0.21593
 21 Pd    0.05668   -0.04058    0.03850
 22 Au   -0.01326    0.00540    0.05535
 23 Pd   -0.08947    0.07304   -0.08777
 24 Pd    0.04792   -0.02492    0.18607
 25 Pd    0.06730   -0.06330    0.18457
 26 Pd    0.05537   -0.03040   -0.00588
 27 Pd    0.00677   -0.01235   -0.00331
 28 Pd   -0.05929    0.02206   -0.22874
 29 Pd   -0.03419    0.08474   -0.24035
 30 Pd   -0.09019    0.00610    0.01566
 31 Pd   -0.04410    0.04165    0.04179
 32 Pd    0.06435   -0.01750   -0.10715
 33 Pd    0.02330   -0.02419   -0.01950
 34 Au   -0.00863   -0.00711   -0.19740
 35 Pd   -0.02701   -0.00812   -0.09324
 36 Pd   -0.02762   -0.05478   -0.03286
 37 Pd    0.01925    0.02946   -0.02119
 38 Au    0.00158   -0.07512    0.01074
 39 Pd   -0.00947    0.08682   -0.04983
 40 Pd    0.04125   -0.09387   -0.00161
 41 Pd    0.05604    0.00689    0.02370
 42 Au    0.04732    0.00719    0.23159
 43 Pd   -0.01505   -0.02211    0.18095
 44 Pd    0.03799   -0.04169    0.00853
 45 Pd    0.01078   -0.12732    0.05169
 46 Au   -0.04582    0.04313    0.08336
 47 Pd   -0.06336    0.06126   -0.07599

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277891   -0.032987   10.062175    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.106244    2.206239   10.063500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587288    4.026249   10.842470    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801983    1.844836   10.816047    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262066    3.700855   11.571572    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444266    1.475925   11.568459    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969929    3.340939   12.439382    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.142268    1.115068   12.442766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714838    2.945900   13.266234    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.920899    0.742777   13.262526    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369747    2.579601   14.058047    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612684    0.369536   14.071430    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084714    2.215406   14.896527    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.273296   -0.002948   14.884080    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777949    1.855697   15.727613    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.544547    4.045496   15.693338    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.475320    1.449054   16.537874    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.300489    3.662838   16.544742    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187873    1.070760   17.490984    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011425    3.298818   17.412069    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892140    0.744181   18.270990    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695980    2.952147   18.203806    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.592081    0.358788   19.056186    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356223    2.584565   19.005197    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884191    4.385561   10.088279    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.685536    6.580995   10.087918    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187525    8.410964   10.802690    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380788    6.228390   10.836848    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.881132    8.064253   11.548934    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060432    5.867192   11.558419    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532864    7.687202   12.444562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770023    5.495690   12.439875    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273593    7.293441   13.244558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488595    5.115268   13.255834    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.983742    6.936983   14.080034    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182395    4.745588   14.058974    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671280    6.596980   14.876014    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873831    4.376137   14.885026    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.369417    6.246614   15.725348    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169328    8.442164   15.723983    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.108055    5.857828   16.559964    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.883752    8.041285   16.547526    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.784360    5.486568   17.481348    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573329    7.669670   17.439260    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467912    5.126859   18.210770    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.281024    7.310931   18.208121    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.176157    4.787640   19.060292    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954500    6.970541   18.977696    ( 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 04:22:37  -148.711994  -1.66
iter:   2 04:23:50  -195.013905  -1.03  -1.74
iter:   3 04:25:03  -143.556754  -1.71  -1.40
iter:   4 04:26:20  -137.983408  -2.20  -1.99
iter:   5 04:27:56  -137.574977  -2.97  -2.45
iter:   6 04:28:58  -137.486074  -3.29  -2.58
iter:   7 04:30:34  -137.445500c -3.59  -2.69
iter:   8 04:31:49  -137.406997c -4.37  -2.74
iter:   9 04:32:54  -137.406159c -4.32  -2.84
iter:  10 04:34:00  -137.383479c -4.19  -2.92
iter:  11 04:35:04  -137.379564c -4.63  -3.13
iter:  12 04:36:10  -137.376195c -4.99  -3.25
iter:  13 04:37:16  -137.393175c -4.94  -3.32
iter:  14 04:38:20  -137.375952c -4.87  -3.15
iter:  15 04:39:24  -137.375820c -5.51  -3.39
iter:  16 04:40:28  -137.375536c -5.67  -3.55
iter:  17 04:41:32  -137.375682c -5.86  -3.66
iter:  18 04:42:38  -137.375586c -5.86  -3.84
iter:  19 04:43:43  -137.376249c -5.97  -4.00c
iter:  20 04:44:58  -137.374874c -6.35  -3.98
iter:  21 04:46:02  -137.375684c -6.49  -3.92
iter:  22 04:47:07  -137.375553c -6.90  -4.18c
iter:  23 04:48:13  -137.375450c -6.73  -4.28c
iter:  24 04:49:17  -137.375375c -7.25  -4.42c
iter:  25 04:50:21  -137.375485c -7.50c -4.49c

Converged after 25 iterations.

Dipole moment: (-157.335187, -2.685857, -0.120305) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -237.199851
Potential:      +37.816322
External:        +0.000000
XC:             +66.509447
Entropy (-ST):   -2.502906
Local:           -3.249949
--------------------------
Free energy:   -138.626938
Extrapolated:  -137.375485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40550    1.51066
  0   355     -0.37748    1.39990
  0   356     -0.36576    1.34955
  0   357     -0.34938    1.27569

  1   354     -0.33796    1.22216
  1   355     -0.32357    1.15278
  1   356     -0.30064    1.03929
  1   357     -0.29002    0.98620


Fermi level: -0.29278

No gap

Forces in eV/Ang:
  0 Pd    0.02133   -0.04634    0.04153
  1 Pd    0.04896   -0.02855    0.04176
  2 Pd    0.01725   -0.00171   -0.05336
  3 Pd   -0.01682   -0.02190   -0.03319
  4 Pd    0.00185   -0.01916   -0.12824
  5 Pd    0.02492   -0.01173   -0.12117
  6 Pd   -0.04104   -0.04064    0.13387
  7 Au   -0.01489    0.01817    0.03828
  8 Pd   -0.06445   -0.05049   -0.00685
  9 Au   -0.01955   -0.00030   -0.03793
 10 Pd   -0.01745    0.01244   -0.02315
 11 Pd   -0.04451    0.01931   -0.05145
 12 Pd   -0.02359   -0.02615    0.06307
 13 Pd    0.02496    0.00058    0.08554
 14 Pd    0.02041   -0.06113    0.03044
 15 Pd    0.03973   -0.02660    0.06720
 16 Au    0.01936    0.00943   -0.05663
 17 Au    0.01656   -0.02992   -0.01527
 18 Au    0.05737   -0.01807    0.09628
 19 Pd   -0.03746   -0.02536    0.05070
 20 Au   -0.03245    0.02254    0.03060
 21 Pd    0.04245   -0.06615   -0.01545
 22 Au    0.02239    0.01055    0.02224
 23 Pd   -0.05047    0.05577   -0.00379
 24 Pd    0.05827    0.00384   -0.01816
 25 Pd    0.04339   -0.07898   -0.02448
 26 Pd   -0.00892    0.03573   -0.02718
 27 Pd   -0.00168   -0.00076   -0.05448
 28 Pd   -0.06238    0.01240   -0.12183
 29 Pd    0.00431    0.03689   -0.12536
 30 Pd    0.01912    0.06141    0.12521
 31 Pd   -0.03769    0.01563    0.11310
 32 Pd    0.00681    0.05183    0.00464
 33 Pd    0.01447    0.05245    0.00367
 34 Au   -0.04894    0.04733   -0.07258
 35 Pd   -0.02362    0.02995   -0.04130
 36 Pd   -0.02439    0.02584    0.09706
 37 Pd   -0.03272    0.03048    0.06643
 38 Au    0.04127    0.01319   -0.00006
 39 Pd    0.00545    0.01375    0.06910
 40 Pd    0.00730   -0.03739   -0.08867
 41 Pd    0.00849    0.00781   -0.06005
 42 Au    0.00473    0.01774    0.05635
 43 Pd    0.00622   -0.00291    0.04399
 44 Pd    0.07003   -0.02897   -0.02327
 45 Pd    0.01848    0.01032   -0.04487
 46 Au   -0.02528   -0.02851    0.01805
 47 Pd   -0.03789    0.03611    0.00855

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279987   -0.044436   10.076605    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.117499    2.203803   10.078794    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.589860    4.024854   10.838645    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801291    1.843480   10.811291    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259143    3.703965   11.543900    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.440347    1.476262   11.541269    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963608    3.341333   12.453914    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.136268    1.120141   12.446837    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.710296    2.941326   13.262778    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.921563    0.742539   13.254108    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366246    2.583449   14.048849    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609780    0.372002   14.059521    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081625    2.213258   14.901885    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276169   -0.001415   14.890969    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777891    1.850143   15.731506    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.543720    4.045842   15.696083    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.478103    1.447434   16.529963    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.305413    3.658393   16.542297    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193800    1.065780   17.520221    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.011606    3.296026   17.424615    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.890236    0.748879   18.287227    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702898    2.945449   18.203678    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.595066    0.359355   19.064695    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345331    2.594982   19.002243    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.893741    4.384293   10.099133    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.694266    6.568366   10.097919    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188418    8.412967   10.797358    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.380426    6.227949   10.831931    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873378    8.066479   11.519706    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058623    5.873781   11.529586    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.530168    7.694070   12.458934    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764660    5.498290   12.452697    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274806    7.295675   13.239552    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491138    5.119715   13.253543    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.978604    6.939946   14.065550    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.179396    4.747168   14.047953    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668275    6.599317   14.883055    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870392    4.378133   14.889460    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.373053    6.248779   15.724394    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168825    8.446999   15.730388    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.113240    5.850893   16.549434    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887205    8.040131   16.539646    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787519    5.487800   17.504354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574855    7.666085   17.455167    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475359    5.122130   18.209892    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.283535    7.307931   18.205047    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171922    4.787511   19.069240    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.946518    6.977050   18.973460    ( 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 04:51:58  -138.430417  -2.34
iter:   2 04:53:14  -145.592545  -2.07  -2.24
iter:   3 04:54:22  -137.958834  -2.50  -1.85
iter:   4 04:55:36  -137.441187  -3.23  -2.43
iter:   5 04:56:55  -137.428495  -3.80  -3.00
iter:   6 04:58:39  -137.417420c -4.42  -3.06
iter:   7 04:59:51  -137.415411c -4.85  -3.27
iter:   8 05:00:58  -137.414189c -4.77  -3.36
iter:   9 05:02:05  -137.412448c -5.18  -3.50
iter:  10 05:03:10  -137.414559c -5.52  -3.53
iter:  11 05:04:18  -137.412708c -5.67  -3.60
iter:  12 05:05:25  -137.412476c -5.47  -3.76
iter:  13 05:06:33  -137.412641c -6.16  -3.86
iter:  14 05:07:36  -137.412361c -6.32  -4.01c
iter:  15 05:08:46  -137.412450c -6.24  -4.09c
iter:  16 05:10:17  -137.412872c -6.66  -4.34c
iter:  17 05:11:28  -137.412442c -7.06  -4.30c
iter:  18 05:12:39  -137.412571c -7.23  -4.42c
iter:  19 05:13:51  -137.412634c -7.30  -4.52c
iter:  20 05:15:13  -137.412542c -7.41c -4.60c

Converged after 20 iterations.

Dipole moment: (-157.390673, -2.129208, -0.117061) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -239.884378
Potential:      +40.013240
External:        +0.000000
XC:             +66.946183
Entropy (-ST):   -2.495946
Local:           -3.239615
--------------------------
Free energy:   -138.660515
Extrapolated:  -137.412542

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41262    1.50883
  0   355     -0.38429    1.39650
  0   356     -0.37204    1.34365
  0   357     -0.35562    1.26933

  1   354     -0.34440    1.21657
  1   355     -0.33118    1.15272
  1   356     -0.30836    1.03982
  1   357     -0.29477    0.97190


Fermi level: -0.30039

No gap

Forces in eV/Ang:
  0 Pd    0.01727   -0.02186   -0.01343
  1 Pd    0.02240   -0.01666   -0.01783
  2 Pd    0.00371   -0.00674   -0.02361
  3 Pd   -0.00404   -0.00399   -0.03877
  4 Pd    0.02215   -0.02869   -0.05366
  5 Pd    0.03710   -0.01684   -0.05126
  6 Pd   -0.01986   -0.01242    0.06310
  7 Au   -0.00844    0.00792    0.04776
  8 Pd   -0.03409   -0.00112    0.00415
  9 Au   -0.05272   -0.00008    0.01405
 10 Pd   -0.02165    0.01064   -0.02556
 11 Pd   -0.02842    0.01580   -0.03251
 12 Pd   -0.00535   -0.02574    0.06826
 13 Pd    0.00864    0.00724    0.09035
 14 Pd    0.00477   -0.02737    0.01006
 15 Pd    0.02748   -0.01523    0.03879
 16 Au    0.03957   -0.01407   -0.01405
 17 Au    0.01110   -0.02163   -0.01206
 18 Au   -0.02847    0.02764    0.03183
 19 Pd   -0.02106    0.00485    0.02811
 20 Au    0.02243    0.00504    0.00750
 21 Pd   -0.00585   -0.03543   -0.02188
 22 Au    0.01210    0.00065   -0.02685
 23 Pd   -0.00199    0.00099    0.00905
 24 Pd    0.03324   -0.00585   -0.02714
 25 Pd    0.01930   -0.03806   -0.02419
 26 Pd   -0.03262    0.02944   -0.03296
 27 Pd    0.00778    0.00179   -0.03925
 28 Pd    0.00102   -0.01317   -0.06132
 29 Pd    0.01245   -0.00633   -0.05193
 30 Pd   -0.00178    0.01907    0.06162
 31 Pd    0.00039    0.00548    0.05917
 32 Pd   -0.00137    0.06130    0.00822
 33 Pd   -0.02321    0.02674    0.00316
 34 Au   -0.04086    0.05197   -0.03433
 35 Pd   -0.03053    0.02548   -0.03419
 36 Pd   -0.01497    0.01523    0.10453
 37 Pd   -0.00748    0.01109    0.09292
 38 Au    0.02095   -0.00647   -0.00293
 39 Pd    0.03029   -0.00517    0.03761
 40 Pd    0.00052   -0.01109   -0.03047
 41 Pd   -0.00955    0.00733   -0.00641
 42 Au   -0.01243   -0.00728    0.00511
 43 Pd    0.00242    0.01872    0.01060
 44 Pd    0.03808    0.00813   -0.02996
 45 Pd    0.02166   -0.01155   -0.02574
 46 Au    0.00613   -0.01932   -0.02512
 47 Pd   -0.01500    0.01160    0.00322

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283221   -0.054091   10.083329    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126962    2.200844   10.085324    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591357    4.022883   10.835035    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801050    1.843146   10.803231    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260415    3.702837   11.521326    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.442050    1.474409   11.519039    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.957955    3.342174   12.467656    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.130786    1.124241   12.455190    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704957    2.940563   13.261347    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914835    0.742736   13.252307    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.360853    2.587433   14.038970    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605696    0.375468   14.048288    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080023    2.209228   14.913397    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278178    0.000492   14.905833    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777531    1.845205   15.734135    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.545081    4.044840   15.700496    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485138    1.443420   16.524368    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310120    3.653246   16.539084    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191126    1.067052   17.542725    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010664    3.296029   17.435919    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893648    0.752026   18.299164    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.704739    2.938620   18.200852    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598161    0.359210   19.065873    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339520    2.599957   19.001905    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.903158    4.382135   10.104274    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701615    6.556994   10.103234    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184201    8.417221   10.789296    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381449    6.227979   10.825028    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871388    8.065308   11.494079    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058980    5.875478   11.506122    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526775    7.698906   12.472775    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762884    5.500135   12.465476    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.274813    7.304129   13.236855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.488471    5.124479   13.251942    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970906    6.947764   14.053499    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173611    4.750684   14.036227    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665058    6.602361   14.899690    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868312    4.379435   14.903965    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.376791    6.249126   15.723042    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172980    8.448920   15.737618    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.117067    5.846161   16.541406    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887751    8.039761   16.535730    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787646    5.486451   17.519914    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576225    7.666345   17.466615    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483014    5.121553   18.205805    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287900    7.303492   18.200964    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171221    4.785950   19.071203    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940118    6.981763   18.970181    ( 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 05:17:03  -137.873667  -2.44
iter:   2 05:18:15  -138.216455  -2.63  -2.41
iter:   3 05:19:28  -138.019610c -3.04  -2.40
iter:   4 05:20:40  -137.454513  -3.61  -2.34
iter:   5 05:21:52  -137.439521  -4.41  -3.10
iter:   6 05:23:05  -137.433977c -4.63  -3.22
iter:   7 05:24:12  -137.432327c -4.79  -3.31
iter:   8 05:25:20  -137.430707c -5.03  -3.49
iter:   9 05:26:49  -137.433402c -5.36  -3.57
iter:  10 05:28:48  -137.430099c -5.51  -3.60
iter:  11 05:30:01  -137.431262c -5.49  -3.60
iter:  12 05:31:07  -137.431074c -6.08  -3.94
iter:  13 05:32:12  -137.430932c -6.19  -4.03c
iter:  14 05:33:18  -137.430874c -6.29  -4.21c
iter:  15 05:34:24  -137.430716c -6.71  -4.36c
iter:  16 05:35:30  -137.431167c -7.00  -4.41c
iter:  17 05:36:35  -137.430780c -7.14  -4.30c
iter:  18 05:37:39  -137.430789c -7.28  -4.53c
iter:  19 05:38:45  -137.430790c -7.54c -4.60c

Converged after 19 iterations.

Dipole moment: (-157.214433, -1.664808, -0.111561) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.022898
Potential:      +41.757744
External:        +0.000000
XC:             +67.317188
Entropy (-ST):   -2.491332
Local:           -3.237157
--------------------------
Free energy:   -138.676456
Extrapolated:  -137.430790

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41807    1.50623
  0   355     -0.39026    1.39573
  0   356     -0.37778    1.34183
  0   357     -0.36043    1.26309

  1   354     -0.34930    1.21059
  1   355     -0.33672    1.14973
  1   356     -0.31503    1.04243
  1   357     -0.29858    0.96021


Fermi level: -0.30654

No gap

Forces in eV/Ang:
  0 Pd    0.00692    0.00301   -0.01859
  1 Pd   -0.00443   -0.00441   -0.02417
  2 Pd    0.00705   -0.01155    0.00805
  3 Pd    0.00729   -0.00937    0.00505
  4 Pd    0.01686   -0.01701    0.00072
  5 Pd    0.01878   -0.01245    0.00033
  6 Pd    0.01171    0.00423    0.00251
  7 Au   -0.00659   -0.00063    0.01229
  8 Pd   -0.02395    0.00842   -0.00125
  9 Au   -0.02208    0.02400   -0.01347
 10 Pd   -0.01451    0.01032   -0.00836
 11 Pd   -0.01767    0.01007   -0.00668
 12 Pd   -0.00283   -0.00312    0.04031
 13 Pd    0.00719   -0.00003    0.03807
 14 Pd    0.01334   -0.00264    0.00332
 15 Pd    0.01770   -0.01273    0.00760
 16 Au   -0.00928    0.00190    0.00310
 17 Au   -0.00693    0.01047   -0.01500
 18 Au    0.01020    0.00797    0.00696
 19 Pd   -0.00934   -0.00514    0.02027
 20 Au   -0.00665    0.00088   -0.01915
 21 Pd   -0.00164   -0.00377   -0.02019
 22 Au    0.00929   -0.00566   -0.03575
 23 Pd    0.00976   -0.00969    0.01892
 24 Pd    0.00897   -0.00893   -0.00881
 25 Pd    0.00472   -0.00672   -0.00896
 26 Pd   -0.01223    0.01157   -0.00695
 27 Pd    0.01059   -0.00860    0.00371
 28 Pd    0.00702   -0.00825   -0.00036
 29 Pd    0.01363   -0.01123    0.00691
 30 Pd   -0.00012   -0.01061    0.00797
 31 Pd   -0.00139    0.00018    0.02571
 32 Pd   -0.02634    0.02443   -0.00538
 33 Pd   -0.02225    0.01651   -0.00514
 34 Au    0.00958   -0.00172   -0.00624
 35 Pd   -0.01361    0.01290   -0.01264
 36 Pd   -0.02022    0.00680    0.05307
 37 Pd   -0.00719    0.01587    0.03851
 38 Au    0.00900   -0.01300   -0.01477
 39 Pd    0.00869   -0.00760    0.03707
 40 Pd   -0.00986    0.00997   -0.00302
 41 Pd   -0.01234    0.00548    0.01499
 42 Au   -0.00310   -0.00201   -0.01065
 43 Pd    0.00630   -0.00140   -0.00057
 44 Pd    0.00350    0.00723   -0.02423
 45 Pd    0.01000    0.01279   -0.01533
 46 Au    0.02058   -0.01550   -0.03608
 47 Pd    0.00828   -0.01167    0.00699

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284582   -0.055428   10.082414    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128096    2.199798   10.083753    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592531    4.021156   10.835312    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801857    1.841871   10.802575    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262549    3.700667   11.517381    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.444470    1.472647   11.515121    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958358    3.342703   12.470439    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.129119    1.124895   12.458043    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701098    2.941262   13.260866    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.911200    0.745602   13.250092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.358273    2.589348   14.036328    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602808    0.377238   14.045504    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079287    2.208149   14.920107    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279475    0.000861   14.912824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779121    1.843915   15.735096    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.547489    4.043182   15.702228    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485142    1.443072   16.523761    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.310065    3.653639   16.536781    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192146    1.068096   17.547504    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.009311    3.295301   17.440333    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.893303    0.752724   18.298949    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.705069    2.936897   18.198002    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.599804    0.358551   19.061918    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.339536    2.599833   19.004024    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.905874    4.380734   10.104138    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.703494    6.554166   10.103071    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.182180    8.419317   10.787205    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.382869    6.226919   10.824299    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871611    8.064238   11.489604    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.060644    5.874630   11.502801    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.526251    7.698566   12.476221    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.762241    5.500530   12.470900    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271717    7.308425   13.235693    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485512    5.127333   13.251071    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.970794    6.948800   14.050507    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.171036    4.752839   14.032752    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662024    6.603659   14.908761    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867026    4.381695   14.910857    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.378574    6.247589   15.721067    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174600    8.448444   15.743357    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116511    5.846434   16.539529    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.886450    8.040398   16.536748    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.787386    5.486108   17.521400    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577199    7.666140   17.468598    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.484836    5.122158   18.202230    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289806    7.304321   18.198412    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173445    4.783799   19.067332    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.939977    6.981240   18.970495    ( 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 05:40:21  -137.554755  -3.35
iter:   2 05:41:28  -139.680831  -2.84  -2.65
iter:   3 05:42:42  -137.489938  -3.27  -2.10
iter:   4 05:43:54  -137.439847  -4.15  -3.00
iter:   5 05:45:07  -137.434992c -4.84  -3.49
iter:   6 05:46:12  -137.434420c -5.36  -3.61
iter:   7 05:47:22  -137.433937c -5.58  -3.81
iter:   8 05:48:38  -137.433715c -6.08  -3.93
iter:   9 05:49:50  -137.434822c -6.21  -3.99
iter:  10 05:51:03  -137.433982c -6.48  -4.07c
iter:  11 05:52:28  -137.433987c -6.78  -4.21c
iter:  12 05:53:36  -137.434448c -6.78  -4.31c
iter:  13 05:54:42  -137.434263c -7.23  -4.29c
iter:  14 05:55:49  -137.434168c -7.28  -4.47c
iter:  15 05:56:56  -137.434299c -7.38  -4.64c
iter:  16 05:58:02  -137.434105c -7.65c -4.60c

Converged after 16 iterations.

Dipole moment: (-157.064728, -1.542076, -0.108873) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.464143
Potential:      +42.134524
External:        +0.000000
XC:             +67.377267
Entropy (-ST):   -2.490966
Local:           -3.236270
--------------------------
Free energy:   -138.679588
Extrapolated:  -137.434105

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41837    1.50423
  0   355     -0.39161    1.39791
  0   356     -0.37873    1.34238
  0   357     -0.36164    1.26486

  1   354     -0.34975    1.20878
  1   355     -0.33720    1.14803
  1   356     -0.31624    1.04428
  1   357     -0.29897    0.95800


Fermi level: -0.30738

No gap

Forces in eV/Ang:
  0 Pd    0.00340   -0.00059   -0.00921
  1 Pd   -0.00258   -0.00145   -0.01215
  2 Pd    0.00618   -0.00895    0.00654
  3 Pd    0.01027   -0.00647   -0.00542
  4 Pd    0.01148   -0.00641    0.00344
  5 Pd    0.00638   -0.01146    0.00249
  6 Pd   -0.00080    0.00843    0.00138
  7 Au   -0.00761    0.00468    0.00344
  8 Pd   -0.00818    0.01207    0.00687
  9 Au   -0.01026    0.00200    0.01134
 10 Pd   -0.01223    0.00565   -0.00948
 11 Pd   -0.00518    0.00574   -0.00405
 12 Pd    0.00332    0.00476    0.01404
 13 Pd   -0.00474    0.00196    0.01507
 14 Pd   -0.00529    0.00553   -0.01242
 15 Pd   -0.00193   -0.00152   -0.01486
 16 Au    0.00495    0.00308   -0.00385
 17 Au   -0.00804   -0.00295   -0.00780
 18 Au   -0.00984    0.01091    0.00193
 19 Pd    0.00364    0.00021    0.01394
 20 Au    0.00952   -0.00457    0.00033
 21 Pd    0.00051    0.00515   -0.00491
 22 Au   -0.00031   -0.00593   -0.01512
 23 Pd    0.00804   -0.00105    0.00906
 24 Pd    0.00942   -0.00645   -0.00018
 25 Pd    0.00244   -0.00626    0.00296
 26 Pd   -0.00119   -0.00249   -0.00805
 27 Pd    0.00904   -0.00917    0.00092
 28 Pd    0.00676   -0.00615   -0.00098
 29 Pd    0.00615   -0.00425    0.00325
 30 Pd   -0.00833   -0.00510    0.00558
 31 Pd    0.00696   -0.00313    0.00331
 32 Pd   -0.00764    0.01291    0.00017
 33 Pd   -0.01819    0.00473   -0.00103
 34 Au   -0.00971    0.01305    0.00154
 35 Pd   -0.00281    0.00170   -0.01709
 36 Pd   -0.00232    0.00744    0.02397
 37 Pd   -0.00685   -0.00347    0.02039
 38 Au   -0.00522    0.00281   -0.02078
 39 Pd    0.00820   -0.00027   -0.00296
 40 Pd    0.00024    0.00948   -0.00249
 41 Pd   -0.01177   -0.00046    0.00721
 42 Au   -0.00220   -0.00402   -0.00516
 43 Pd    0.01356   -0.00575   -0.00055
 44 Pd    0.00457    0.00048   -0.00792
 45 Pd    0.00528   -0.00341    0.00236
 46 Au    0.01107   -0.00601   -0.01933
 47 Pd    0.00674   -0.00770    0.00811

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.747    39.746   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    128.551   128.551   1.2% |
Hamiltonian:                                28.538     0.099   0.0% |
 Atomic:                                    10.732     9.366   0.1% |
  XC Correction:                             1.366     1.366   0.0% |
 Calculate atomic Hamiltonians:             11.878    11.878   0.1% |
 Communicate:                                0.007     0.007   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.769     5.769   0.1% |
LCAO initialization:                       130.271     0.526   0.0% |
 LCAO eigensolver:                          10.378     0.003   0.0% |
  Calculate projections:                     0.062     0.062   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           0.760     0.760   0.0% |
  Potential matrix:                          9.434     9.434   0.1% |
  Sum over cells:                            0.051     0.051   0.0% |
 LCAO to grid:                             117.459   117.459   1.1% |
 Set positions (LCAO WFS):                   1.907     0.398   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.053     1.053   0.0% |
  ST tci:                                    0.357     0.357   0.0% |
  mktci:                                     0.096     0.096   0.0% |
PWDescriptor:                                1.104     1.104   0.0% |
Redistribute:                                0.031     0.031   0.0% |
SCF-cycle:                                9944.054   536.835   5.2% |-|
 Davidson:                                8140.700  1524.097  14.8% |-----|
  Apply H:                                 820.206   805.826   7.8% |--|
   HMM T:                                   14.381    14.381   0.1% |
  Subspace diag:                          1396.137     0.039   0.0% |
   calc_h_matrix:                         1047.996   235.533   2.3% ||
    Apply H:                               812.463   797.835   7.7% |--|
     HMM T:                                 14.628    14.628   0.1% |
   diagonalize:                             33.268    33.268   0.3% |
   rotate_psi:                             314.834   314.834   3.0% ||
  calc. matrices:                         3007.872  1418.854  13.7% |----|
   Apply H:                               1589.018  1560.497  15.1% |-----|
    HMM T:                                  28.521    28.521   0.3% |
  diagonalize:                             761.485   761.485   7.4% |--|
  rotate_psi:                              630.904   630.904   6.1% |-|
 Density:                                  786.058     0.008   0.0% |
  Atomic density matrices:                   2.957     2.957   0.0% |
  Mix:                                     306.526   306.526   3.0% ||
  Multipole moments:                         0.115     0.115   0.0% |
  Pseudo density:                          476.453   476.446   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              450.429     2.235   0.0% |
  Atomic:                                   69.769    43.382   0.4% |
   XC Correction:                           26.387    26.387   0.3% |
  Calculate atomic Hamiltonians:           253.552   253.552   2.5% ||
  Communicate:                               0.948     0.948   0.0% |
  Poisson:                                   1.103     1.103   0.0% |
  XC 3D grid:                              122.823   122.823   1.2% |
 Orthonormalize:                            30.031     0.003   0.0% |
  calc_s_matrix:                             5.127     5.127   0.0% |
  inverse-cholesky:                          0.781     0.781   0.0% |
  projections:                              17.254    17.254   0.2% |
  rotate_psi_s:                              6.866     6.866   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      53.711    53.711   0.5% |
-------------------------------------------------------------------
Total:                                             10326.009 100.0%

Memory usage: 1.33 GiB
Date: Thu Mar 23 05:58:23 2023
