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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 09:36:24 2023
Arch:   x86_64
Pid:    75530
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: 222.58 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             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd    Pd       Au                
          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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 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 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    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 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     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 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 09:40:05  -178.528562
iter:   2 09:41:19  -166.380125  -1.29  -1.20
iter:   3 09:42:34  -165.850960  -1.52  -1.27
iter:   4 09:43:50  -187.835104  -0.93  -1.28
iter:   5 09:45:05  -158.327494  -0.72  -1.27
iter:   6 09:46:20  -146.360516  -1.70  -1.66
iter:   7 09:47:36  -140.443137  -1.79  -1.77
iter:   8 09:48:51  -139.766095  -2.33  -1.81
iter:   9 09:49:58  -139.453496  -2.08  -1.91
iter:  10 09:50:55  -138.072922  -2.69  -2.00
iter:  11 09:51:52  -137.899344  -3.02  -2.12
iter:  12 09:52:50  -137.834498c -2.98  -2.17
iter:  13 09:53:47  -137.659416c -3.23  -2.21
iter:  14 09:54:45  -137.625395c -3.12  -2.31
iter:  15 09:55:43  -137.788495c -3.44  -2.38
iter:  16 09:57:04  -137.595882c -3.45  -2.39
iter:  17 09:58:24  -137.531078c -3.77  -2.53
iter:  18 09:59:46  -137.520716c -3.96  -2.73
iter:  19 10:01:07  -137.524055c -4.03  -2.85
iter:  20 10:02:28  -137.514999c -4.55  -2.92
iter:  21 10:03:49  -137.514532c -4.49  -3.04
iter:  22 10:05:11  -137.519578c -4.86  -3.13
iter:  23 10:06:32  -137.508978c -4.88  -3.05
iter:  24 10:07:53  -137.508128c -5.15  -3.31
iter:  25 10:09:14  -137.507423c -5.27  -3.43
iter:  26 10:10:36  -137.507876c -5.37  -3.55
iter:  27 10:11:55  -137.507110c -5.90  -3.61
iter:  28 10:13:16  -137.507811c -5.68  -3.74
iter:  29 10:14:38  -137.506803c -6.08  -3.57
iter:  30 10:15:59  -137.506509c -6.15  -3.86
iter:  31 10:17:21  -137.506349c -6.36  -3.99
iter:  32 10:18:42  -137.506332c -6.57  -4.09c
iter:  33 10:20:04  -137.506225c -6.48  -4.22c
iter:  34 10:21:24  -137.506235c -7.04  -4.38c
iter:  35 10:22:44  -137.506297c -7.26  -4.27c
iter:  36 10:23:52  -137.506271c -7.57c -4.53c

Converged after 36 iterations.

Dipole moment: (-156.195171, 1.533502, 0.005664) |e|*Ang

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

Kinetic:       -228.383203
Potential:      +29.238994
External:        +0.000000
XC:             +66.142789
Entropy (-ST):   -2.570737
Local:           -3.219482
--------------------------
Free energy:   -138.791639
Extrapolated:  -137.506271

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42040    1.52702
  0   355     -0.39619    1.43410
  0   356     -0.37494    1.34407
  0   357     -0.36249    1.28806

  1   354     -0.36689    1.30811
  1   355     -0.34690    1.21509
  1   356     -0.32556    1.11134
  1   357     -0.30940    1.03099


Fermi level: -0.30320

No gap

Forces in eV/Ang:
  0 Pd    0.04167   -0.06505    0.27749
  1 Au    0.03785   -0.20618   -0.18906
  2 Pd    0.10087   -0.09023   -0.02688
  3 Pd    0.20862   -0.19438    0.18121
  4 Au   -0.17649    0.24737   -0.71440
  5 Pd   -0.27635   -0.01670   -0.40326
  6 Pd    0.04563   -0.01969    0.12544
  7 Pd    0.04527   -0.24021   -0.14121
  8 Pd   -0.05149   -0.19706    0.06419
  9 Pd    0.17353   -0.13354   -0.05849
 10 Au   -0.31165   -0.04387    0.19023
 11 Pd   -0.15902    0.02906    0.00821
 12 Au    0.31697    0.07015   -0.17933
 13 Pd   -0.04202   -0.30806   -0.03900
 14 Pd    0.05983    0.17816   -0.04749
 15 Pd   -0.17479    0.12678    0.05975
 16 Pd   -0.13437   -0.06305    0.05433
 17 Pd   -0.03275    0.24759   -0.02447
 18 Au    0.12604   -0.29207    0.70660
 19 Pd    0.33656    0.08008    0.30706
 20 Pd    0.08475    0.02458    0.01853
 21 Pd   -0.14154    0.04202   -0.17706
 22 Pd   -0.06795    0.03649   -0.29218
 23 Au   -0.20716   -0.01693    0.18983
 24 Au    0.05478    0.01992   -0.28316
 25 Pd    0.09117    0.01236    0.15415
 26 Pd    0.08127   -0.12488    0.19531
 27 Pd    0.02905    0.08349   -0.01407
 28 Pd   -0.24778    0.24717   -0.29397
 29 Pd   -0.22082    0.29758   -0.20621
 30 Au    0.11113    0.20394   -0.13333
 31 Au   -0.10717   -0.00004    0.10727
 32 Pd    0.20514   -0.06322    0.09774
 33 Pd    0.11887    0.04840    0.21667
 34 Pd   -0.17118   -0.00608    0.03638
 35 Pd    0.10319    0.38587    0.19752
 36 Pd    0.08753   -0.07777    0.15831
 37 Pd    0.05079    0.04971    0.07008
 38 Pd   -0.04963    0.04330   -0.04202
 39 Pd   -0.05034   -0.19716   -0.15315
 40 Pd    0.04601   -0.05591   -0.06665
 41 Au    0.05008   -0.03501    0.11213
 42 Pd    0.11093   -0.17050    0.24734
 43 Pd    0.09631   -0.20239    0.25917
 44 Pd   -0.21978    0.16634   -0.21497
 45 Pd   -0.01600   -0.00136   -0.10243
 46 Au    0.10844    0.15853    0.08919
 47 Pd   -0.06152    0.02046   -0.31302

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285053   -0.006505   10.027749    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079857    2.178027    9.981094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598194    4.021827   10.816698    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813782    1.812766   10.837508    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263237    3.689145   11.567334    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458065    1.464094   11.598448    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.978228    3.295999   12.470704    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.183006    1.075301   12.444039    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.685365    2.911820   13.283966    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912680    0.719528   13.271697    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.352128    2.560698   14.115956    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572204    0.369347   14.097755    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.107769    2.205660   14.898386    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276684   -0.030806   14.912420    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798904    1.850020   15.730957    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570627    4.043527   15.741681    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472262    1.459458   16.560526    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.277610    3.689167   16.552646    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191083    1.070116   17.445140    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.007321    3.305975   17.405186    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.903802    0.735340   18.195719    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676359    2.935729   18.176160    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581312    0.370089   18.984035    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.362577    2.563393   19.032236    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.876736    4.399282    9.971684    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.675561    6.597171   10.015415    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186606    8.415652   10.838918    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.386198    6.237844   10.817979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846480    8.086415   11.609377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.053990    5.892811   11.618152    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.575151    7.715652   12.444827    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.758135    5.496609   12.468887    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301400    7.322495   13.287320    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497587    5.135011   13.299213    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956547    6.961768   14.100571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188798    4.802317   14.116685    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.675198    6.588158   14.932151    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876337    4.402261   14.923327    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378330    6.233824   15.731505    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173445    8.408424   15.720391    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080673    5.857462   16.548428    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876266    8.058197   16.566306    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779944    5.479562   17.399214    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573669    7.675019   17.400397    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.463721    5.146805   18.172369    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279286    7.328680   18.183623    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.189323    4.779583   19.022172    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967514    6.964422   18.981951    ( 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 10:25:50  -141.900638  -1.52
iter:   2 10:27:08  -155.181305  -1.66  -1.96
iter:   3 10:28:22  -139.086352  -2.14  -1.67
iter:   4 10:29:40  -138.014856  -2.59  -2.19
iter:   5 10:30:56  -137.866885  -3.24  -2.49
iter:   6 10:32:07  -137.850358c -3.43  -2.65
iter:   7 10:33:27  -137.829156c -3.55  -2.67
iter:   8 10:34:49  -137.783055c -3.87  -2.76
iter:   9 10:36:11  -137.777606c -4.44  -2.98
iter:  10 10:37:31  -137.776495c -4.87  -3.07
iter:  11 10:38:52  -137.772257c -4.72  -3.11
iter:  12 10:40:15  -137.771299c -4.85  -3.23
iter:  13 10:41:36  -137.772336c -4.95  -3.36
iter:  14 10:42:55  -137.772758c -5.30  -3.39
iter:  15 10:44:15  -137.771333c -5.49  -3.46
iter:  16 10:45:15  -137.770898c -5.53  -3.55
iter:  17 10:46:14  -137.770426c -5.69  -3.75
iter:  18 10:47:15  -137.770345c -6.04  -3.83
iter:  19 10:48:15  -137.770224c -6.46  -3.99
iter:  20 10:49:14  -137.770376c -6.35  -4.03c
iter:  21 10:50:14  -137.770121c -6.71  -4.04c
iter:  22 10:51:14  -137.770176c -6.72  -4.15c
iter:  23 10:52:30  -137.770106c -7.14  -4.23c
iter:  24 10:53:56  -137.770161c -7.27  -4.31c
iter:  25 10:55:21  -137.770124c -7.35  -4.33c
iter:  26 10:56:49  -137.770219c -7.26  -4.43c
iter:  27 10:58:16  -137.770158c -7.47c -4.45c

Converged after 27 iterations.

Dipole moment: (-155.682138, 3.191936, 0.006746) |e|*Ang

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

Kinetic:       -238.250359
Potential:      +37.759112
External:        +0.000000
XC:             +67.202688
Entropy (-ST):   -2.566971
Local:           -3.198113
--------------------------
Free energy:   -139.053643
Extrapolated:  -137.770158

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41974    1.50448
  0   355     -0.39278    1.39739
  0   356     -0.37599    1.32443
  0   357     -0.36584    1.27831

  1   354     -0.36696    1.28345
  1   355     -0.35394    1.22252
  1   356     -0.32566    1.08474
  1   357     -0.31379    1.02557


Fermi level: -0.30868

No gap

Forces in eV/Ang:
  0 Pd    0.05194   -0.02565    0.05779
  1 Au    0.13817   -0.12120   -0.04050
  2 Pd   -0.06982    0.00468    0.02903
  3 Pd   -0.00725    0.01046    0.02525
  4 Au    0.03172   -0.01925   -0.23469
  5 Pd   -0.04138    0.03966   -0.20040
  6 Pd   -0.10036    0.06070   -0.14913
  7 Pd   -0.03254    0.12422    0.01318
  8 Pd   -0.02849    0.00011   -0.00204
  9 Pd    0.04757   -0.06931    0.01824
 10 Au    0.12931   -0.02410   -0.09651
 11 Pd   -0.04688   -0.12670   -0.03108
 12 Au   -0.12524   -0.05447    0.12721
 13 Pd    0.01015    0.01459    0.09768
 14 Pd    0.00180   -0.00251   -0.00566
 15 Pd   -0.06917    0.05254    0.00993
 16 Pd    0.10309   -0.03954    0.05742
 17 Pd    0.07325   -0.06288    0.07847
 18 Au    0.01815    0.05880    0.23494
 19 Pd    0.03509   -0.00267    0.16744
 20 Pd    0.05075    0.01742   -0.03855
 21 Pd   -0.01459    0.01668   -0.04293
 22 Pd   -0.03720    0.03929   -0.13092
 23 Au   -0.13444    0.11903    0.02501
 24 Au    0.03563   -0.05602   -0.04075
 25 Pd    0.04242   -0.02077    0.14346
 26 Pd    0.02153   -0.02041    0.04479
 27 Pd   -0.03005    0.08231   -0.00536
 28 Pd   -0.02494   -0.00732   -0.16691
 29 Pd   -0.01693    0.04690   -0.15249
 30 Au   -0.13254   -0.01082    0.08038
 31 Au   -0.04559    0.07163   -0.00653
 32 Pd    0.02068   -0.01241    0.02564
 33 Pd    0.04792    0.00726    0.03574
 34 Pd    0.08358    0.02086   -0.01201
 35 Pd    0.00522   -0.01205   -0.06169
 36 Pd   -0.03988    0.02179    0.04794
 37 Pd    0.04085    0.08974    0.07327
 38 Pd   -0.01988    0.01837    0.01124
 39 Pd   -0.02832    0.02420   -0.01427
 40 Pd    0.07498   -0.05324    0.01838
 41 Au    0.03306   -0.07294   -0.10409
 42 Pd    0.00427   -0.03252    0.18873
 43 Pd    0.01706   -0.06727    0.16507
 44 Pd   -0.03013    0.01267   -0.05814
 45 Pd    0.03354   -0.09211   -0.05281
 46 Au   -0.02968    0.04219    0.01081
 47 Pd   -0.04494    0.00761   -0.18271

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292149   -0.010941   10.040491    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.097204    2.159185    9.972279    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.591943    4.020496   10.819613    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.817287    1.809944   10.844332    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263338    3.692024   11.524240    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.447313    1.468495   11.565985    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.967161    3.302858   12.455467    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180057    1.085149   12.442658    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680873    2.907702   13.285068    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.922017    0.708424   13.272656    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.361088    2.556891   14.108380    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.563255    0.354776   14.094204    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.099409    2.200605   14.909868    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277020   -0.035516   14.923306    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800373    1.853454   15.729284    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.558676    4.052479   15.744124    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481796    1.453399   16.568545    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285700    3.686824   16.561534    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195899    1.071038   17.488100    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.018580    3.307334   17.431683    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.911658    0.737942   18.191489    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671644    2.938608   18.167304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575431    0.375562   18.962224    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.342127    2.577298   19.039211    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882153    4.392988    9.960867    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682555    6.594941   10.035835    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190889    8.410589   10.848378    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383207    6.249456   10.817042    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838298    8.090719   11.583217    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047333    5.904668   11.595560    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561601    7.718631   12.451662    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750426    5.505190   12.470353    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.308178    7.319684   13.292440    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505819    5.136896   13.308037    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.962973    6.964139   14.099895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191587    4.808963   14.113434    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672254    6.589139   14.941213    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.882296    4.414054   14.933574    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374908    6.236932   15.731971    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168996    8.407190   15.715471    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090621    5.849912   16.549233    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.881277    8.048724   16.556185    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782781    5.472092   17.427011    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.577731    7.662717   17.425607    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455505    5.151810   18.160897    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282969    7.317616   18.175148    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.188040    4.787961   19.025337    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960839    6.965762   18.953499    ( 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 11:00:25  -140.137461  -2.03
iter:   2 11:01:52  -152.961300  -1.74  -2.08
iter:   3 11:03:20  -139.077627  -2.23  -1.71
iter:   4 11:04:47  -137.984699  -2.83  -2.28
iter:   5 11:06:15  -137.890929  -3.41  -2.70
iter:   6 11:07:43  -137.880334c -3.94  -2.84
iter:   7 11:09:10  -137.854870c -4.42  -2.94
iter:   8 11:10:38  -137.849637c -4.38  -3.13
iter:   9 11:12:05  -137.849272c -4.77  -3.28
iter:  10 11:13:33  -137.848046c -5.23  -3.37
iter:  11 11:15:00  -137.847511c -5.22  -3.48
iter:  12 11:16:28  -137.847892c -5.53  -3.64
iter:  13 11:17:56  -137.847586c -5.68  -3.71
iter:  14 11:19:23  -137.847074c -6.20  -3.66
iter:  15 11:20:49  -137.846823c -6.10  -3.87
iter:  16 11:22:16  -137.846737c -6.14  -4.04c
iter:  17 11:23:40  -137.846715c -6.53  -4.09c
iter:  18 11:25:00  -137.846728c -6.82  -4.29c
iter:  19 11:26:14  -137.846693c -7.20  -4.38c
iter:  20 11:27:35  -137.846773c -7.17  -4.36c
iter:  21 11:28:56  -137.846771c -7.38  -4.45c
iter:  22 11:30:17  -137.846784c -7.48c -4.59c

Converged after 22 iterations.

Dipole moment: (-155.140275, 3.449535, 0.006731) |e|*Ang

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

Kinetic:       -239.384671
Potential:      +38.565976
External:        +0.000000
XC:             +67.475801
Entropy (-ST):   -2.558226
Local:           -3.224777
--------------------------
Free energy:   -139.125897
Extrapolated:  -137.846784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.42452    1.49907
  0   355     -0.39645    1.38653
  0   356     -0.37933    1.31144
  0   357     -0.37104    1.27354

  1   354     -0.37169    1.27651
  1   355     -0.35919    1.21786
  1   356     -0.32710    1.06089
  1   357     -0.31950    1.02295


Fermi level: -0.31491

No gap

Forces in eV/Ang:
  0 Pd    0.03566   -0.00617    0.00886
  1 Au    0.11297   -0.08747   -0.04905
  2 Pd   -0.05565    0.04240    0.04828
  3 Pd   -0.06063    0.04881   -0.02867
  4 Au    0.02174   -0.02075   -0.11570
  5 Pd    0.04418    0.01645   -0.06511
  6 Pd   -0.07343    0.04283   -0.02989
  7 Pd   -0.03319    0.08318    0.05003
  8 Pd    0.00729    0.04748    0.00990
  9 Pd   -0.06230    0.04140    0.03758
 10 Au    0.01922   -0.00424   -0.09004
 11 Pd    0.05840    0.01102   -0.04631
 12 Au   -0.01999    0.01334    0.09469
 13 Pd   -0.00732    0.05974    0.09827
 14 Pd   -0.01774   -0.03895   -0.01069
 15 Pd    0.06308   -0.04439   -0.04065
 16 Pd    0.11055    0.00145   -0.05333
 17 Pd    0.03163   -0.07767    0.03139
 18 Au   -0.00763    0.05466    0.13054
 19 Pd   -0.05518   -0.02376    0.07748
 20 Pd    0.01319   -0.00966   -0.05225
 21 Pd    0.02929   -0.00246    0.01560
 22 Pd   -0.02472    0.01606   -0.02861
 23 Au   -0.08358    0.12406    0.02745
 24 Au    0.02575   -0.03401   -0.00634
 25 Pd    0.01149   -0.02617    0.04248
 26 Pd   -0.02140    0.02817   -0.00735
 27 Pd   -0.03516    0.02405    0.02819
 28 Pd    0.03890   -0.05141   -0.10820
 29 Pd    0.03647   -0.04778   -0.09212
 30 Au   -0.03724    0.03215    0.12955
 31 Au   -0.04116   -0.01562    0.00439
 32 Pd   -0.06321    0.02956   -0.01214
 33 Pd    0.00396   -0.03194   -0.04854
 34 Pd    0.03207   -0.02412   -0.05679
 35 Pd    0.01829   -0.09827   -0.08288
 36 Pd    0.00758    0.00986    0.03301
 37 Pd   -0.04380   -0.02329    0.01663
 38 Pd    0.02425   -0.02930    0.01349
 39 Pd   -0.00148    0.04954    0.06228
 40 Pd    0.01467   -0.05363   -0.03844
 41 Au    0.02470   -0.01175   -0.09717
 42 Pd   -0.02125    0.02844    0.13256
 43 Pd   -0.00565    0.02250    0.09345
 44 Pd    0.04343   -0.04268    0.02542
 45 Pd    0.01932   -0.02974   -0.03134
 46 Au   -0.05873   -0.01531    0.02502
 47 Pd   -0.01516    0.02157   -0.04561

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301297   -0.014736   10.051330    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.122625    2.134628    9.958200    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582130    4.025164   10.827924    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812448    1.813458   10.845453    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.264188    3.693628   11.477584    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.445527    1.472681   11.536186    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951740    3.312126   12.446125    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.174325    1.098741   12.447745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679326    2.910416   13.287994    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918918    0.708118   13.278021    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.363402    2.553970   14.093982    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566127    0.350640   14.085654    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097309    2.201505   14.926817    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275429   -0.032767   14.942576    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.799131    1.851490   15.726231    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.560754    4.051303   15.739762    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501004    1.450112   16.564543    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293579    3.677409   16.569840    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.198607    1.075652   17.536875    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.019756    3.305408   17.459441    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.918288    0.737924   18.181881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.672095    2.940071   18.163354    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.568112    0.380915   18.944231    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.317465    2.602162   19.049179    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.889242    4.385326    9.951160    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688645    6.590125   10.053378    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190599    8.410959   10.854122    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376918    6.259355   10.820786    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837212    8.088203   11.551054    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.046915    5.906681   11.568675    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.551642    7.727812   12.472658    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739221    5.506463   12.473208    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.304297    7.322125   13.294176    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511680    5.133476   13.307463    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968208    6.961348   14.091370    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.197094    4.802222   14.102103    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673422    6.589959   14.952481    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.878830    4.416241   14.941550    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376464    6.234371   15.733645    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166132    8.411459   15.720758    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097818    5.837589   16.542686    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887961    8.042339   16.538467    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782321    5.470812   17.462963    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579993    7.657986   17.454585    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.455506    5.149774   18.156793    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287301    7.308257   18.165198    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.179993    4.791482   19.031843    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.954748    6.969961   18.929732    ( 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 11:32:15  -138.934131  -2.13
iter:   2 11:33:35  -141.027676  -2.22  -2.22
iter:   3 11:34:54  -139.090933  -2.56  -2.07
iter:   4 11:36:14  -137.945680  -3.32  -2.26
iter:   5 11:37:33  -137.911619  -3.87  -2.92
iter:   6 11:38:52  -137.901900c -4.22  -3.03
iter:   7 11:40:12  -137.899048c -4.48  -3.18
iter:   8 11:41:31  -137.897736c -4.85  -3.28
iter:   9 11:42:51  -137.899480c -5.06  -3.38
iter:  10 11:44:11  -137.898877c -5.22  -3.36
iter:  11 11:45:31  -137.896472c -5.32  -3.46
iter:  12 11:46:51  -137.896451c -5.75  -3.79
iter:  13 11:47:54  -137.896446c -6.14  -3.83
iter:  14 11:48:53  -137.896222c -6.13  -3.92
iter:  15 11:49:53  -137.896082c -5.97  -3.99
iter:  16 11:50:52  -137.896594c -6.34  -4.24c
iter:  17 11:51:52  -137.896063c -6.73  -3.94
iter:  18 11:52:52  -137.896064c -7.11  -4.33c
iter:  19 11:53:53  -137.896088c -6.97  -4.40c
iter:  20 11:54:55  -137.896069c -7.19  -4.52c
iter:  21 11:56:22  -137.896092c -7.58c -4.61c

Converged after 21 iterations.

Dipole moment: (-154.711743, 3.538430, 0.007039) |e|*Ang

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

Kinetic:       -241.314757
Potential:      +40.064761
External:        +0.000000
XC:             +67.842141
Entropy (-ST):   -2.547734
Local:           -3.214369
--------------------------
Free energy:   -139.169959
Extrapolated:  -137.896092

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43148    1.49763
  0   355     -0.40350    1.38528
  0   356     -0.38592    1.30798
  0   357     -0.37585    1.26176

  1   354     -0.37991    1.28055
  1   355     -0.36352    1.20344
  1   356     -0.33178    1.04757
  1   357     -0.32474    1.01245


Fermi level: -0.32225

No gap

Forces in eV/Ang:
  0 Pd   -0.00376   -0.00098    0.00426
  1 Au    0.02768   -0.01400   -0.03050
  2 Pd   -0.01029    0.02501    0.03814
  3 Pd   -0.01552    0.03031    0.00266
  4 Au    0.02125   -0.03375   -0.04248
  5 Pd    0.04231    0.00346    0.01812
  6 Pd   -0.02174   -0.01225    0.01981
  7 Pd   -0.00545    0.04017    0.03551
  8 Pd   -0.01735    0.02790   -0.00538
  9 Pd   -0.04926    0.05914    0.00436
 10 Au    0.01205    0.02911   -0.06735
 11 Pd    0.01233    0.08864   -0.05099
 12 Au   -0.01036    0.01364    0.05359
 13 Pd    0.03500    0.05355    0.08644
 14 Pd    0.02854   -0.02245    0.00493
 15 Pd    0.05950   -0.05470   -0.01760
 16 Pd    0.03311    0.02463   -0.04150
 17 Pd   -0.00068   -0.04768   -0.02619
 18 Au   -0.03936    0.03530    0.05506
 19 Pd   -0.05769   -0.01422    0.01174
 20 Pd   -0.00457   -0.01897   -0.03507
 21 Pd    0.01524   -0.01692   -0.00422
 22 Pd   -0.00172    0.00876    0.01464
 23 Au   -0.02676    0.03644    0.02774
 24 Au   -0.00003   -0.00925    0.00518
 25 Pd    0.00488    0.00082   -0.00811
 26 Pd   -0.01893    0.01116    0.00001
 27 Pd   -0.01961   -0.01576    0.05316
 28 Pd    0.03770   -0.01145   -0.00654
 29 Pd    0.01770   -0.05744   -0.02718
 30 Au    0.02535    0.00075    0.04335
 31 Au    0.00623   -0.03165    0.02517
 32 Pd   -0.04216    0.01676    0.00195
 33 Pd   -0.01723   -0.01066   -0.06601
 34 Pd   -0.05052    0.00325   -0.07261
 35 Pd   -0.03142   -0.06687   -0.07623
 36 Pd    0.04112   -0.05471    0.02413
 37 Pd    0.00063   -0.06327    0.01619
 38 Pd    0.04180   -0.04694   -0.01998
 39 Pd    0.00690    0.00983    0.04359
 40 Pd   -0.03247   -0.02314   -0.04509
 41 Au    0.01526    0.03129   -0.04857
 42 Pd   -0.00283    0.02199    0.00533
 43 Pd   -0.00960    0.05326    0.01622
 44 Pd    0.04297   -0.01972    0.03655
 45 Pd   -0.00088    0.01540   -0.00375
 46 Au   -0.02948   -0.01796    0.02081
 47 Pd   -0.00829    0.02420    0.04017

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303978   -0.016588   10.057035    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.134608    2.123998    9.949289    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577900    4.028971   10.835161    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810579    1.817248   10.847752    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.266857    3.690461   11.453103    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448224    1.474756   11.525839    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943846    3.313498   12.444369    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172036    1.108122   12.452931    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675696    2.913470   13.288171    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913860    0.713620   13.279676    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366524    2.556528   14.081097    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566245    0.359105   14.076466    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.094585    2.202695   14.939100    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279846   -0.026591   14.959941    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.803184    1.849140   15.725896    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566497    4.045690   15.737165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510656    1.451514   16.559848    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296469    3.669271   16.569526    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194998    1.080836   17.563416    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.015092    3.303561   17.472077    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920629    0.735910   18.174541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673016    2.938705   18.159927    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.565210    0.384253   18.937948    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.304771    2.614438   19.056587    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.891743    4.381453    9.947308    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692012    6.588926   10.059887    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188991    8.411281   10.857475    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372561    6.261522   10.828480    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839978    8.087562   11.538390    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047452    5.902238   11.555092    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.550818    7.730668   12.483510    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.736224    5.504083   12.477677    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299626    7.324167   13.295978    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.512310    5.131862   13.300604    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963217    6.961712   14.079877    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.194641    4.794039   14.089448    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678836    6.582717   14.959979    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879536    4.410481   14.947390    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381645    6.228228   15.731250    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165552    8.412917   15.726363    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096806    5.830547   16.535355    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.892369    8.043460   16.526837    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782648    5.471721   17.476390    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580119    7.661475   17.467702    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.459246    5.148061   18.158269    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288677    7.306432   18.160946    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.174477    4.791689   19.036697    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.951046    6.974335   18.924486    ( 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 11:58:28  -138.187598  -2.61
iter:   2 11:59:53  -139.273402  -2.80  -2.54
iter:   3 12:01:22  -138.150900  -3.08  -2.22
iter:   4 12:02:51  -137.920378  -3.90  -2.58
iter:   5 12:04:20  -137.917846c -4.49  -3.24
iter:   6 12:05:49  -137.914813c -4.81  -3.27
iter:   7 12:07:17  -137.913461c -4.97  -3.42
iter:   8 12:08:46  -137.913269c -5.43  -3.55
iter:   9 12:10:16  -137.913257c -5.50  -3.61
iter:  10 12:11:44  -137.913126c -5.70  -3.81
iter:  11 12:13:14  -137.913443c -6.10  -3.90
iter:  12 12:14:43  -137.913098c -6.27  -3.90
iter:  13 12:16:12  -137.913019c -6.40  -4.08c
iter:  14 12:17:42  -137.912969c -6.53  -4.21c
iter:  15 12:19:11  -137.912901c -6.73  -4.34c
iter:  16 12:20:41  -137.912878c -7.12  -4.43c
iter:  17 12:22:11  -137.912848c -7.32  -4.50c
iter:  18 12:23:41  -137.912893c -7.49c -4.53c

Converged after 18 iterations.

Dipole moment: (-154.829719, 3.522386, 0.006344) |e|*Ang

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

Kinetic:       -242.510529
Potential:      +41.030900
External:        +0.000000
XC:             +68.040813
Entropy (-ST):   -2.543698
Local:           -3.202228
--------------------------
Free energy:   -139.184742
Extrapolated:  -137.912893

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43468    1.49539
  0   355     -0.40843    1.39013
  0   356     -0.38965    1.30771
  0   357     -0.37833    1.25564

  1   354     -0.38488    1.28600
  1   355     -0.36617    1.19800
  1   356     -0.33573    1.04838
  1   357     -0.32635    1.00153


Fermi level: -0.32604

No gap

Forces in eV/Ang:
  0 Pd   -0.01358    0.00064    0.00541
  1 Au   -0.01131    0.00773   -0.01848
  2 Pd    0.00546    0.00224    0.00534
  3 Pd    0.01595    0.00432    0.00966
  4 Au    0.01166   -0.02516   -0.02292
  5 Pd    0.01549   -0.00749    0.03084
  6 Pd    0.01310   -0.02266    0.02549
  7 Pd    0.01467   -0.01603    0.00459
  8 Pd   -0.00933    0.01324   -0.00282
  9 Pd   -0.03163    0.03244    0.00313
 10 Au   -0.01511    0.02521   -0.02962
 11 Pd    0.00871    0.03437   -0.01930
 12 Au    0.02690   -0.00102    0.02380
 13 Pd    0.00896    0.00314    0.02464
 14 Pd    0.00903   -0.00651    0.00402
 15 Pd    0.04307   -0.02964   -0.00230
 16 Pd   -0.01143    0.02342   -0.01511
 17 Pd   -0.02114   -0.00141   -0.01274
 18 Au   -0.02767    0.01137    0.02987
 19 Pd   -0.01823    0.00230   -0.00904
 20 Pd   -0.00970   -0.01180   -0.01175
 21 Pd   -0.01245   -0.00534   -0.01011
 22 Pd    0.00035   -0.00010    0.01660
 23 Au   -0.00147   -0.01161    0.02617
 24 Au   -0.00099    0.00848    0.01365
 25 Pd   -0.00449    0.00794   -0.01580
 26 Pd   -0.00426   -0.00915    0.01525
 27 Pd    0.00305   -0.01862    0.02845
 28 Pd    0.01832    0.00275    0.03487
 29 Pd    0.00965   -0.02436    0.00101
 30 Au    0.02436    0.00858    0.03134
 31 Au    0.00083   -0.00715    0.01826
 32 Pd   -0.01363    0.01545    0.00918
 33 Pd   -0.01797   -0.00491   -0.02805
 34 Pd   -0.02779    0.00518   -0.02507
 35 Pd   -0.01493   -0.01410   -0.04225
 36 Pd    0.01981   -0.01379    0.00107
 37 Pd   -0.00237   -0.02872    0.00669
 38 Pd    0.01581   -0.02960   -0.01632
 39 Pd    0.01399   -0.00256    0.01118
 40 Pd   -0.01256    0.00652   -0.02028
 41 Au    0.00579   -0.00298   -0.02070
 42 Pd   -0.00300    0.01551   -0.04365
 43 Pd   -0.00494    0.01897   -0.01984
 44 Pd    0.01297    0.01774    0.00305
 45 Pd   -0.01005    0.01743    0.00741
 46 Au   -0.00309   -0.00051    0.00018
 47 Pd    0.00091    0.01351    0.02252

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302993   -0.016928   10.058849    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.135875    2.122646    9.945410    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577443    4.029881   10.837093    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812201    1.818498   10.849400    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.269013    3.686573   11.445233    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.450412    1.474375   11.527018    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943657    3.311255   12.446291    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.173334    1.108361   12.454410    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.673830    2.915697   13.287815    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909320    0.718131   13.280496    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.366011    2.559951   14.074708    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.567169    0.363772   14.072467    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.096695    2.202337   14.944881    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281662   -0.025103   14.966270    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.804862    1.847874   15.726325    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572451    4.041404   15.736522    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511386    1.454456   16.557595    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294701    3.667391   16.568448    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191039    1.083555   17.572482    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.012213    3.303540   17.473819    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.920050    0.734225   18.171698    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.671505    2.937939   18.157926    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.564586    0.384978   18.938350    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.301870    2.615599   19.061117    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.892224    4.381580    9.948323    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692177    6.589603   10.059758    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188332    8.410069   10.860148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372105    6.260009   10.833176    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842643    8.087649   11.539932    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048751    5.898702   11.552252    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.552828    7.732072   12.489776    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.735578    5.503331   12.480559    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297257    7.326398   13.297542    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510395    5.131010   13.296209    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959649    6.962545   14.074941    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192427    4.790818   14.081717    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681816    6.580161   14.961465    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879542    4.406605   14.949557    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384278    6.223674   15.728937    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167086    8.413068   15.728572    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095594    5.830009   16.531857    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.893959    8.042700   16.521719    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782279    5.473691   17.474019    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579589    7.663987   17.468132    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.461315    5.150109   18.158533    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.287833    7.307740   18.160941    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.173026    4.791891   19.037458    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.950345    6.976737   18.925404    ( 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 12:25:53  -138.076997  -3.31
iter:   2 12:27:18  -140.499956  -2.81  -2.65
iter:   3 12:28:40  -137.927374  -3.21  -2.07
iter:   4 12:29:55  -137.921014  -4.19  -3.25
iter:   5 12:31:18  -137.917986c -5.25  -3.37
iter:   6 12:32:41  -137.917501c -5.51  -3.62
iter:   7 12:34:01  -137.917176c -5.63  -3.73
iter:   8 12:35:19  -137.917127c -5.89  -3.89
iter:   9 12:36:42  -137.917406c -6.32  -4.01c
iter:  10 12:38:07  -137.917230c -6.43  -4.01c
iter:  11 12:39:30  -137.917243c -6.44  -3.98
iter:  12 12:40:54  -137.917258c -6.63  -4.20c
iter:  13 12:42:17  -137.917213c -7.13  -4.34c
iter:  14 12:43:41  -137.917180c -7.37  -4.42c
iter:  15 12:45:05  -137.917193c -7.33  -4.52c
iter:  16 12:46:21  -137.917099c -7.37  -4.51c
iter:  17 12:47:22  -137.917116c -7.65c -4.48c

Converged after 17 iterations.

Dipole moment: (-154.907735, 3.559952, 0.006254) |e|*Ang

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

Kinetic:       -242.818197
Potential:      +41.296522
External:        +0.000000
XC:             +68.093262
Entropy (-ST):   -2.543810
Local:           -3.216799
--------------------------
Free energy:   -139.189021
Extrapolated:  -137.917116

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.43513    1.49425
  0   355     -0.40988    1.39303
  0   356     -0.39041    1.30775
  0   357     -0.37930    1.25661

  1   354     -0.38589    1.28713
  1   355     -0.36682    1.19746
  1   356     -0.33656    1.04877
  1   357     -0.32678    0.99992


Fermi level: -0.32680

No gap

Forces in eV/Ang:
  0 Pd   -0.00690   -0.00412    0.01194
  1 Au   -0.00184   -0.00005   -0.00890
  2 Pd    0.00769    0.00008   -0.00628
  3 Pd    0.00349   -0.00477    0.00125
  4 Au    0.00815   -0.01324   -0.01826
  5 Pd    0.00797   -0.00520    0.01700
  6 Pd    0.00086   -0.01911    0.00867
  7 Pd    0.01376   -0.00030    0.00719
  8 Pd   -0.00645    0.00403    0.00454
  9 Pd   -0.00704    0.00906    0.00366
 10 Au    0.01671   -0.00435   -0.00796
 11 Pd   -0.00131    0.01633   -0.00472
 12 Au   -0.01327   -0.00181    0.00990
 13 Pd    0.00813    0.01609    0.02716
 14 Pd    0.01113   -0.00296   -0.00101
 15 Pd    0.01203   -0.00586   -0.00085
 16 Pd   -0.00381    0.01172   -0.00683
 17 Pd   -0.00659   -0.00102   -0.00559
 18 Au   -0.01287   -0.00043    0.01489
 19 Pd   -0.00946    0.00910    0.00090
 20 Pd   -0.01086   -0.00598   -0.00690
 21 Pd   -0.00735    0.00895   -0.00450
 22 Pd   -0.00331   -0.00000   -0.00128
 23 Au   -0.00822   -0.00513    0.02051
 24 Au   -0.00255    0.00645    0.01018
 25 Pd   -0.00187    0.01078    0.00960
 26 Pd    0.00456   -0.00401    0.01209
 27 Pd    0.00227   -0.01078    0.01685
 28 Pd    0.00522    0.00170    0.03350
 29 Pd    0.00182   -0.01133    0.00076
 30 Au    0.00630   -0.00277    0.00077
 31 Au   -0.00204    0.01286    0.00843
 32 Pd    0.00451    0.00157    0.01607
 33 Pd   -0.00628   -0.00045   -0.01526
 34 Pd   -0.01363    0.00035   -0.01527
 35 Pd   -0.00025   -0.00865   -0.02876
 36 Pd    0.00850   -0.01435    0.00013
 37 Pd   -0.00080    0.00009    0.00652
 38 Pd    0.01137   -0.00825   -0.01361
 39 Pd   -0.00449   -0.00751    0.00700
 40 Pd   -0.00799   -0.00027   -0.01446
 41 Au    0.00475   -0.00541   -0.00217
 42 Pd    0.00077    0.00126   -0.03920
 43 Pd    0.00055    0.01004   -0.01870
 44 Pd   -0.00296    0.00861   -0.00215
 45 Pd   -0.00798    0.01332   -0.00101
 46 Au    0.00510    0.00471   -0.01033
 47 Pd    0.00267    0.00499   -0.00304

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    37.912    37.912   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    149.785   149.785   1.3% ||
Hamiltonian:                                22.913     0.117   0.0% |
 Atomic:                                     4.572     3.029   0.0% |
  XC Correction:                             1.543     1.543   0.0% |
 Calculate atomic Hamiltonians:             12.919    12.919   0.1% |
 Communicate:                                0.046     0.046   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 5.204     5.204   0.0% |
LCAO initialization:                       132.539     0.411   0.0% |
 LCAO eigensolver:                           7.200     0.003   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.074     0.074   0.0% |
  Distribute overlap matrix:                 0.154     0.154   0.0% |
  Orbital Layouts:                           0.655     0.655   0.0% |
  Potential matrix:                          6.155     6.155   0.1% |
  Sum over cells:                            0.077     0.077   0.0% |
 LCAO to grid:                             123.407   123.407   1.1% |
 Set positions (LCAO WFS):                   1.521     0.325   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.843     0.843   0.0% |
  ST tci:                                    0.281     0.281   0.0% |
  mktci:                                     0.070     0.070   0.0% |
PWDescriptor:                                0.722     0.722   0.0% |
Redistribute:                                0.060     0.060   0.0% |
SCF-cycle:                               11083.597   520.775   4.5% |-|
 Davidson:                                9205.792  1758.813  15.3% |-----|
  Apply H:                                 918.192   898.077   7.8% |--|
   HMM T:                                   20.116    20.116   0.2% |
  Subspace diag:                          1523.284     0.046   0.0% |
   calc_h_matrix:                         1123.436   249.566   2.2% ||
    Apply H:                               873.869   853.472   7.4% |--|
     HMM T:                                 20.397    20.397   0.2% |
   diagonalize:                             26.955    26.955   0.2% |
   rotate_psi:                             372.848   372.848   3.2% ||
  calc. matrices:                         3272.016  1504.572  13.1% |----|
   Apply H:                               1767.444  1727.694  15.1% |-----|
    HMM T:                                  39.750    39.750   0.3% |
  diagonalize:                             991.537   991.537   8.6% |--|
  rotate_psi:                              741.949   741.949   6.5% |--|
 Density:                                  853.653     0.010   0.0% |
  Atomic density matrices:                   2.273     2.273   0.0% |
  Mix:                                     354.208   354.208   3.1% ||
  Multipole moments:                         0.141     0.141   0.0% |
  Pseudo density:                          497.021   497.012   4.3% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              469.354     2.575   0.0% |
  Atomic:                                   72.524    40.360   0.4% |
   XC Correction:                           32.164    32.164   0.3% |
  Calculate atomic Hamiltonians:           277.141   277.141   2.4% ||
  Communicate:                               0.035     0.035   0.0% |
  Poisson:                                   1.368     1.368   0.0% |
  XC 3D grid:                              115.711   115.711   1.0% |
 Orthonormalize:                            34.023     0.004   0.0% |
  calc_s_matrix:                             6.041     6.041   0.1% |
  inverse-cholesky:                          0.414     0.414   0.0% |
  projections:                              18.812    18.812   0.2% |
  rotate_psi_s:                              8.753     8.753   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.563    48.563   0.4% |
-------------------------------------------------------------------
Total:                                             11476.093 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 12:47:40 2023
