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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 07:51:40 2023
Arch:   x86_64
Pid:    63606
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: -10381091.531122

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: 222.71 MiB
  Calculator: 693.77 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: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 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: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Au     Au      Pd              
             Pd     Pd      Pd     Au             
              Pd      Pd     Au                   
        Pd             Pd             Au          
                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 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 Au     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 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 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 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Au     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 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     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 07:55:44  -178.563781
iter:   2 07:57:09  -167.751265  -1.29  -1.20
iter:   3 07:58:20  -181.571426  -1.40  -1.26
iter:   4 07:59:38  -159.055158  -1.41  -1.22
iter:   5 08:01:10  -148.212743  -0.72  -1.34
iter:   6 08:02:38  -143.030507  -1.71  -1.67
iter:   7 08:03:45  -140.138901  -2.11  -1.78
iter:   8 08:04:53  -139.797687  -1.90  -1.85
iter:   9 08:06:29  -138.587420  -2.55  -1.96
iter:  10 08:08:02  -138.123926  -2.69  -2.02
iter:  11 08:09:20  -137.941719  -2.77  -2.10
iter:  12 08:10:54  -137.667685  -3.30  -2.23
iter:  13 08:12:38  -137.508512  -3.01  -2.33
iter:  14 08:13:57  -137.485534c -3.14  -2.51
iter:  15 08:15:10  -137.523544c -3.71  -2.61
iter:  16 08:16:41  -137.404567c -3.97  -2.58
iter:  17 08:18:21  -137.386747c -3.94  -2.89
iter:  18 08:20:02  -137.384087c -4.18  -3.01
iter:  19 08:21:27  -137.383391c -4.68  -3.14
iter:  20 08:23:03  -137.380335c -5.11  -3.16
iter:  21 08:24:35  -137.384770c -5.00  -3.31
iter:  22 08:25:44  -137.380636c -5.22  -3.30
iter:  23 08:27:55  -137.380577c -5.74  -3.48
iter:  24 08:29:28  -137.380704c -6.14  -3.68
iter:  25 08:30:50  -137.380583c -6.26  -3.73
iter:  26 08:32:24  -137.380304c -6.06  -3.81
iter:  27 08:33:36  -137.380881c -6.48  -3.87
iter:  28 08:34:47  -137.380259c -6.41  -3.89
iter:  29 08:36:08  -137.380504c -6.81  -3.98
iter:  30 08:37:29  -137.380328c -6.71  -4.10c
iter:  31 08:38:29  -137.380281c -6.95  -4.20c
iter:  32 08:39:52  -137.380209c -7.24  -4.25c
iter:  33 08:41:00  -137.380371c -7.56c -4.28c

Converged after 33 iterations.

Dipole moment: (-157.193007, 0.113304, 0.089705) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -221.712431
Potential:      +18.976750
External:        +0.000000
XC:             +70.154896
Entropy (-ST):   -2.661916
Local:           -3.468628
--------------------------
Free energy:   -138.711329
Extrapolated:  -137.380371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44078    1.49283
  0   358     -0.42412    1.42721
  0   359     -0.40971    1.36657
  0   360     -0.37993    1.23130

  1   357     -0.37647    1.21485
  1   358     -0.36985    1.18303
  1   359     -0.35427    1.10683
  1   360     -0.34443    1.05795


Fermi level: -0.33282

No gap

Forces in eV/Ang:
  0 Pd    0.02206   -0.03386    0.37753
  1 Au   -0.17190   -0.21185   -0.26343
  2 Pd    0.24166   -0.29137   -0.10034
  3 Pd    0.29700   -0.26343    0.05887
  4 Pd   -0.20489    0.09575   -0.43312
  5 Pd   -0.12806   -0.01212   -0.30475
  6 Au   -0.11729   -0.05040    0.13775
  7 Pd   -0.18734   -0.33275   -0.16215
  8 Pd    0.02988   -0.35813    0.11103
  9 Pd    0.22331   -0.29984    0.01222
 10 Au   -0.15299   -0.18881    0.04042
 11 Pd   -0.10332   -0.12324    0.09189
 12 Au    0.14413   -0.14193    0.24217
 13 Pd   -0.06271   -0.27394    0.01801
 14 Pd    0.09932    0.01877    0.04273
 15 Pd   -0.19970    0.04997    0.25634
 16 Pd   -0.01516   -0.07858    0.24030
 17 Pd   -0.11721   -0.04941    0.35582
 18 Pd    0.00183   -0.09009    0.37611
 19 Pd    0.12859   -0.17575    0.40672
 20 Pd   -0.01784    0.14668   -0.12617
 21 Pd    0.02467   -0.05865   -0.15769
 22 Pd   -0.00204    0.09603   -0.43131
 23 Pd   -0.06967    0.05463   -0.51038
 24 Au    0.02084    0.00546   -0.50794
 25 Au    0.15241    0.20299   -0.29197
 26 Pd    0.03286   -0.16227    0.19174
 27 Pd    0.20959    0.07477    0.03004
 28 Pd   -0.19480    0.32385   -0.16588
 29 Pd   -0.38019    0.33422   -0.24552
 30 Pd    0.07520    0.39128    0.02415
 31 Au   -0.12305    0.27401    0.29218
 32 Pd    0.14100    0.09053    0.02553
 33 Au    0.21015    0.13572    0.01943
 34 Pd   -0.05269    0.16135    0.04195
 35 Pd    0.03816    0.30031    0.03025
 36 Pd   -0.03542    0.16758    0.19177
 37 Pd    0.20858    0.04242    0.16930
 38 Pd   -0.16138    0.15210    0.08526
 39 Pd   -0.08086    0.04523   -0.05166
 40 Au   -0.05809   -0.14458   -0.10483
 41 Pd    0.25425    0.18730   -0.10913
 42 Pd    0.30377   -0.11872    0.22491
 43 Pd    0.07101   -0.00338    0.19642
 44 Pd    0.01386   -0.03059   -0.15747
 45 Pd   -0.23789    0.10206   -0.05543
 46 Pd   -0.14977   -0.08925   -0.28560
 47 Au    0.07817    0.13219    0.23289

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283092   -0.003386   10.037753    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.058882    2.177460    9.973657    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612273    4.001712   10.809353    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.822621    1.805861   10.825274    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260397    3.673983   11.595461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472894    1.464552   11.608298    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.961936    3.292928   12.471935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159745    1.066048   12.441945    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693501    2.895714   13.288649    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.917658    0.702898   13.278769    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.367993    2.546205   14.100975    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577775    0.354117   14.106123    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.090485    2.184452   14.940537    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274615   -0.027394   14.918120    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.802853    1.834081   15.739980    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568137    4.035846   15.761340    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484184    1.457905   16.579123    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.269165    3.659467   16.590674    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178662    1.090314   17.412090    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986524    3.280392   17.415152    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893543    0.747550   18.181249    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692981    2.925661   18.178097    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587903    0.376044   18.970122    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376326    2.570549   18.962214    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.873342    4.397836    9.949206    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.681685    6.616234    9.970803    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181765    8.411912   10.838560    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404252    6.236971   10.822391    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.851778    8.094083   11.622185    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.038053    5.896475   11.614221    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571558    7.734386   12.460574    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756547    5.524014   12.487378    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294985    7.337870   13.280100    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.506714    5.143743   13.279489    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968396    6.978510   14.101128    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182295    4.793762   14.099958    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662902    6.612693   14.935497    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892117    4.401532   14.933250    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367154    6.244704   15.744232    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170393    8.432662   15.730540    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.070263    5.848595   16.544610    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.896683    8.080429   16.544180    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799228    5.484741   17.396971    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.571138    7.694920   17.394121    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487086    5.127113   18.178119    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257097    7.339023   18.188324    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163502    4.754806   18.984693    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.981482    6.975595   19.036542    ( 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 08:42:57  -151.649183  -1.34
iter:   2 08:44:45  -214.974302  -0.92  -1.69
iter:   3 08:46:03  -145.213054  -1.59  -1.32
iter:   4 08:47:10  -138.843211  -2.01  -1.92
iter:   5 08:48:39  -138.087358  -2.74  -2.28
iter:   6 08:50:31  -137.846267  -2.76  -2.42
iter:   7 08:52:17  -137.848453c -3.60  -2.54
iter:   8 08:53:59  -137.857762c -3.47  -2.54
iter:   9 08:55:30  -137.713127c -3.82  -2.55
iter:  10 08:57:03  -137.701072c -3.93  -2.83
iter:  11 08:58:40  -137.698066c -4.58  -2.98
iter:  12 09:00:25  -137.692835c -4.76  -3.05
iter:  13 09:01:46  -137.691079c -4.44  -3.14
iter:  14 09:03:06  -137.693313c -4.97  -3.29
iter:  15 09:04:27  -137.693333c -5.13  -3.37
iter:  16 09:05:43  -137.691476c -5.26  -3.30
iter:  17 09:06:53  -137.690106c -5.35  -3.54
iter:  18 09:08:05  -137.689858c -5.65  -3.71
iter:  19 09:09:15  -137.690029c -5.90  -3.85
iter:  20 09:10:30  -137.690172c -6.14  -3.94
iter:  21 09:11:57  -137.689638c -6.36  -3.98
iter:  22 09:13:23  -137.689986c -6.38  -3.88
iter:  23 09:14:49  -137.689792c -6.78  -4.09c
iter:  24 09:16:14  -137.689772c -6.87  -4.20c
iter:  25 09:17:40  -137.689833c -7.11  -4.29c
iter:  26 09:19:06  -137.689856c -7.11  -4.33c
iter:  27 09:20:24  -137.689666c -7.06  -4.44c
iter:  28 09:21:49  -137.689917c -7.33  -4.25c
iter:  29 09:23:10  -137.689849c -7.65c -4.49c

Converged after 29 iterations.

Dipole moment: (-157.582625, 2.357240, 0.092617) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -237.454068
Potential:      +33.058372
External:        +0.000000
XC:             +71.445690
Entropy (-ST):   -2.662701
Local:           -3.408493
--------------------------
Free energy:   -139.021200
Extrapolated:  -137.689849

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44294    1.47720
  0   358     -0.42402    1.40093
  0   359     -0.41177    1.34830
  0   360     -0.38363    1.21916

  1   357     -0.38536    1.22739
  1   358     -0.37042    1.15544
  1   359     -0.35972    1.10284
  1   360     -0.35000    1.05458


Fermi level: -0.33907

No gap

Forces in eV/Ang:
  0 Pd    0.01339   -0.04315    0.11689
  1 Au    0.03665   -0.09183   -0.05278
  2 Pd   -0.04201   -0.01989    0.00041
  3 Pd   -0.01413    0.00710   -0.02564
  4 Pd   -0.01501   -0.02789   -0.21243
  5 Pd   -0.03979    0.01616   -0.18681
  6 Au   -0.07979    0.00068   -0.12109
  7 Pd   -0.00278    0.06822    0.04943
  8 Pd   -0.00902   -0.02303    0.00847
  9 Pd   -0.00247   -0.02336    0.03865
 10 Au    0.08304   -0.03256    0.03906
 11 Pd    0.01905   -0.06854    0.02270
 12 Au   -0.07155    0.00734    0.08773
 13 Pd   -0.02579   -0.02490    0.08003
 14 Pd    0.04017   -0.01330    0.00106
 15 Pd    0.00631    0.02225   -0.02061
 16 Pd    0.09385   -0.04451   -0.07197
 17 Pd   -0.00665   -0.08348   -0.09121
 18 Pd    0.00655   -0.06580    0.22062
 19 Pd    0.05637   -0.04535    0.25339
 20 Pd   -0.01323   -0.00931   -0.07370
 21 Pd   -0.01828   -0.02059   -0.01902
 22 Pd   -0.02055    0.04904   -0.20209
 23 Pd   -0.06775    0.01832   -0.18774
 24 Au    0.07489   -0.04315   -0.03507
 25 Au    0.07447   -0.00155    0.01339
 26 Pd    0.01704    0.02055    0.02669
 27 Pd   -0.00527    0.04162   -0.01524
 28 Pd    0.01318    0.02820   -0.16493
 29 Pd   -0.01172    0.02353   -0.16960
 30 Pd   -0.11016    0.03075    0.01081
 31 Au   -0.02687    0.06991   -0.13798
 32 Pd    0.02531    0.06673    0.09101
 33 Au   -0.05336    0.01402    0.01619
 34 Pd   -0.00921    0.03821    0.05912
 35 Pd    0.01533   -0.02938   -0.00193
 36 Pd    0.00121    0.03781    0.10192
 37 Pd    0.06327   -0.00367    0.12842
 38 Pd   -0.06271    0.02439    0.03839
 39 Pd   -0.00186   -0.03605    0.05513
 40 Au    0.11428    0.02628    0.09735
 41 Pd    0.00599   -0.06217    0.01824
 42 Pd    0.02901    0.02999    0.22492
 43 Pd    0.03636   -0.00482    0.18873
 44 Pd   -0.00616    0.03973   -0.01752
 45 Pd   -0.02332    0.03928   -0.01173
 46 Pd   -0.06367    0.02680   -0.13507
 47 Au   -0.02333    0.07155   -0.04547

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285061   -0.009117   10.057986    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.060441    2.162962    9.962989    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611221    3.994526   10.807748    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.825823    1.802370   10.823171    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.255221    3.672218   11.562861    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466014    1.466288   11.580885    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.950440    3.292179   12.459692    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156325    1.068740   12.445197    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692913    2.887050   13.291494    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921042    0.695156   13.283602    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.375425    2.539191   14.106323    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578355    0.343871   14.110358    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.084285    2.182992   14.955044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.270490   -0.034894   14.928009    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.809305    1.832796   15.740811    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565602    4.039337   15.763095    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495183    1.451276   16.574458    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266436    3.648648   16.585608    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179477    1.080943   17.444733    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995400    3.272059   17.452226    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891663    0.748851   18.170337    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691197    2.922226   18.173218    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585406    0.383505   18.938790    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367058    2.573646   18.931299    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.882661    4.392755    9.936630    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.693123    6.619394    9.967595    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184348    8.411700   10.844920    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407075    6.243191   10.821059    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850147    8.102801   11.599683    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.030382    5.904804   11.589846    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.559594    7.744520   12.462268    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.751297    5.536910   12.475656    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300343    7.347361   13.291429    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.503783    5.147661   13.281750    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966424    6.985749   14.108906    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184762    4.795191   14.100226    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662464    6.619987   14.950874    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.903138    4.401792   14.951433    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.356978    6.250135   15.750239    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168837    8.429087   15.736296    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.083003    5.849361   16.554551    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.901592    8.076064   16.544568    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807713    5.486379   17.427637    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576667    7.694287   17.419979    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486576    5.131371   18.173424    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250381    7.345412   18.186004    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153402    4.756548   18.963796    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.979974    6.986350   19.034931    ( 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 09:25:09  -142.363105  -1.95
iter:   2 09:26:30  -174.687857  -1.37  -1.92
iter:   3 09:27:48  -140.931671  -1.98  -1.51
iter:   4 09:28:59  -138.033499  -2.48  -2.13
iter:   5 09:30:10  -137.834221  -3.24  -2.58
iter:   6 09:31:50  -137.788984c -3.49  -2.78
iter:   7 09:33:39  -137.788596c -4.26  -2.94
iter:   8 09:35:03  -137.769709c -4.60  -2.93
iter:   9 09:36:30  -137.765520c -4.41  -3.10
iter:  10 09:38:07  -137.764237c -4.86  -3.26
iter:  11 09:39:36  -137.762861c -5.33  -3.34
iter:  12 09:41:11  -137.761751c -5.19  -3.42
iter:  13 09:42:38  -137.762199c -5.35  -3.60
iter:  14 09:43:49  -137.762394c -5.56  -3.73
iter:  15 09:45:00  -137.761350c -6.05  -3.46
iter:  16 09:46:24  -137.761287c -6.03  -3.78
iter:  17 09:47:35  -137.761054c -6.24  -3.86
iter:  18 09:48:55  -137.761077c -6.14  -3.97
iter:  19 09:50:18  -137.761181c -6.58  -4.27c
iter:  20 09:51:38  -137.760982c -7.08  -4.31c
iter:  21 09:52:58  -137.761218c -6.97  -4.24c
iter:  22 09:54:10  -137.761169c -7.07  -4.35c
iter:  23 09:55:20  -137.761144c -7.36  -4.57c
iter:  24 09:56:30  -137.761171c -7.74c -4.64c

Converged after 24 iterations.

Dipole moment: (-156.484541, 3.119464, 0.091766) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -238.697883
Potential:      +33.998780
External:        +0.000000
XC:             +71.725658
Entropy (-ST):   -2.652828
Local:           -3.461313
--------------------------
Free energy:   -139.087585
Extrapolated:  -137.761171

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44592    1.46837
  0   358     -0.42675    1.39028
  0   359     -0.41545    1.34135
  0   360     -0.38623    1.20651

  1   357     -0.39107    1.22956
  1   358     -0.37329    1.14384
  1   359     -0.36252    1.09073
  1   360     -0.35519    1.05429


Fermi level: -0.34432

No gap

Forces in eV/Ang:
  0 Pd    0.02396   -0.01806    0.01355
  1 Au    0.06080   -0.05356   -0.03627
  2 Pd   -0.06029    0.04812    0.01967
  3 Pd   -0.08180    0.05648   -0.03285
  4 Pd   -0.00995   -0.01125   -0.07968
  5 Pd    0.00249    0.03477   -0.05436
  6 Au   -0.00484    0.04291   -0.01221
  7 Pd    0.01647    0.09559    0.08599
  8 Pd   -0.01647    0.05238   -0.01931
  9 Pd   -0.03420    0.08540    0.03033
 10 Au   -0.00200    0.02751   -0.10876
 11 Pd    0.02496    0.01400   -0.04483
 12 Au    0.04446    0.02170    0.06311
 13 Pd    0.01942    0.02481    0.07067
 14 Pd   -0.00511   -0.02064   -0.02097
 15 Pd    0.04326    0.00015   -0.04467
 16 Pd    0.04492   -0.03731   -0.15354
 17 Pd    0.06462    0.01639   -0.14420
 18 Pd    0.02116   -0.01028    0.11017
 19 Pd   -0.00910    0.00587    0.10974
 20 Pd   -0.00819   -0.04109   -0.01553
 21 Pd   -0.00164    0.01096   -0.00003
 22 Pd   -0.02494    0.03055   -0.04640
 23 Pd   -0.05690    0.02591   -0.02019
 24 Au    0.05382   -0.04617    0.01092
 25 Au    0.03851   -0.04142    0.00592
 26 Pd    0.00028    0.05228    0.00162
 27 Pd   -0.03895    0.00084    0.03206
 28 Pd    0.02138   -0.03177   -0.08959
 29 Pd    0.05548   -0.04576   -0.05862
 30 Pd   -0.06168   -0.03862    0.06185
 31 Au   -0.06175   -0.02342   -0.02164
 32 Pd   -0.04449   -0.01387    0.03763
 33 Au   -0.03028   -0.02349   -0.02174
 34 Pd    0.02671   -0.06815   -0.01886
 35 Pd    0.02154   -0.03163   -0.02469
 36 Pd   -0.01611   -0.05503    0.02824
 37 Pd   -0.01551   -0.01657    0.00403
 38 Pd    0.04399   -0.04299    0.01293
 39 Pd   -0.00383   -0.00640    0.05483
 40 Au    0.03925   -0.03156    0.01111
 41 Pd   -0.01876   -0.06072    0.00525
 42 Pd   -0.00870    0.02408    0.15663
 43 Pd    0.00172   -0.00491    0.13595
 44 Pd    0.00159    0.02058    0.02038
 45 Pd    0.04179   -0.01197    0.03467
 46 Pd   -0.05110    0.04016   -0.04522
 47 Au   -0.04389    0.05368   -0.01157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289330   -0.013960   10.070592    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.067817    2.148341    9.951595    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604788    3.995929   10.808965    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.818370    1.806494   10.818416    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250000    3.670988   11.536156    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.462730    1.471658   11.560804    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944653    3.297461   12.455163    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.155599    1.079793   12.456797    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690690    2.887881   13.290859    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.919618    0.701534   13.289649    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.376153    2.538777   14.093240    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581034    0.341105   14.106413    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.089867    2.184129   14.971316    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.271187   -0.036706   14.941523    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.811786    1.829637   15.738570    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.568829    4.041052   15.759970    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505119    1.442967   16.553645    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273430    3.646761   16.567128    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182754    1.075388   17.475175    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998440    3.268277   17.484431    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889688    0.744977   18.163155    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690602    2.922009   18.169967    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.581019    0.391320   18.917224    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355178    2.578900   18.912776    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.893637    4.384570    9.928784    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703984    6.616672    9.964410    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.185601    8.417367   10.849241    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404652    6.246185   10.825419    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850652    8.104550   11.577711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031768    5.904553   11.570798    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.547568    7.746463   12.471800    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739574    5.540764   12.471522    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297321    7.349559   13.300859    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.500619    5.147051   13.279656    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968983    6.980242   14.109330    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189021    4.794230   14.097142    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.659691    6.616410   14.962029    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.906810    4.399971   14.959912    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358078    6.247460   15.754967    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166956    8.427415   15.745469    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.092307    5.843732   16.558467    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903173    8.067895   16.544349    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.812429    5.489142   17.462433    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579511    7.693344   17.449933    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486765    5.135419   18.173112    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.251588    7.346933   18.189539    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.141253    4.761906   18.947423    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.974060    6.998911   19.035080    ( 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 09:58:18  -139.126258  -2.22
iter:   2 09:59:25  -151.413434  -1.90  -2.18
iter:   3 10:00:28  -138.602653  -2.38  -1.74
iter:   4 10:01:27  -137.847988  -3.00  -2.38
iter:   5 10:02:30  -137.823222  -3.70  -2.92
iter:   6 10:03:41  -137.813881c -4.29  -3.01
iter:   7 10:05:06  -137.808934c -4.68  -3.14
iter:   8 10:06:28  -137.805125c -4.69  -3.22
iter:   9 10:07:42  -137.805012c -5.04  -3.38
iter:  10 10:09:00  -137.803646c -5.28  -3.46
iter:  11 10:10:18  -137.803620c -5.49  -3.56
iter:  12 10:11:29  -137.803814c -5.50  -3.70
iter:  13 10:12:41  -137.802918c -5.85  -3.86
iter:  14 10:13:51  -137.802894c -6.31  -3.68
iter:  15 10:14:57  -137.802842c -6.31  -3.87
iter:  16 10:16:00  -137.802742c -6.31  -4.04c
iter:  17 10:17:01  -137.802868c -6.59  -4.04c
iter:  18 10:18:06  -137.802843c -6.86  -4.30c
iter:  19 10:19:06  -137.802657c -6.92  -4.38c
iter:  20 10:20:06  -137.802860c -6.99  -4.35c
iter:  21 10:21:01  -137.802778c -7.36  -4.45c
iter:  22 10:22:01  -137.802743c -7.68c -4.62c

Converged after 22 iterations.

Dipole moment: (-155.627685, 3.456050, 0.089418) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -240.403286
Potential:      +35.364382
External:        +0.000000
XC:             +72.000660
Entropy (-ST):   -2.642498
Local:           -3.443250
--------------------------
Free energy:   -139.123992
Extrapolated:  -137.802743

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45118    1.46251
  0   358     -0.43224    1.38487
  0   359     -0.41958    1.32968
  0   360     -0.39147    1.19921

  1   357     -0.39784    1.22963
  1   358     -0.37852    1.13633
  1   359     -0.36627    1.07576
  1   360     -0.36121    1.05061


Fermi level: -0.35108

No gap

Forces in eV/Ang:
  0 Pd    0.01734    0.00042    0.00266
  1 Au    0.03390   -0.00476   -0.00241
  2 Pd   -0.03736    0.05138    0.01063
  3 Pd   -0.04722    0.03056   -0.00908
  4 Pd    0.02068   -0.00062   -0.02627
  5 Pd    0.00078    0.00684   -0.00370
  6 Au   -0.00880    0.02152    0.00798
  7 Pd    0.01742    0.03026    0.03756
  8 Pd   -0.01991    0.05085   -0.03171
  9 Pd   -0.01553    0.02661   -0.00136
 10 Au    0.00831    0.03914   -0.11375
 11 Pd   -0.01327    0.01451   -0.06984
 12 Au    0.02599    0.01293    0.03409
 13 Pd    0.03354    0.02010    0.04991
 14 Pd    0.01630   -0.01025    0.00541
 15 Pd    0.02713   -0.01592   -0.00675
 16 Pd    0.01044    0.00382   -0.08883
 17 Pd    0.02672    0.00683   -0.07675
 18 Pd   -0.00914    0.03793    0.03232
 19 Pd   -0.02094    0.02269    0.02069
 20 Pd    0.00584   -0.01134    0.02429
 21 Pd    0.00767    0.01187   -0.02564
 22 Pd   -0.01523    0.03404    0.02674
 23 Pd   -0.03069    0.02591   -0.00193
 24 Au    0.01650   -0.02570    0.00432
 25 Au    0.00749   -0.03994    0.01192
 26 Pd   -0.01105    0.01221    0.02988
 27 Pd   -0.01403   -0.00459    0.04295
 28 Pd    0.00289   -0.01240   -0.02026
 29 Pd    0.01878   -0.02770   -0.00913
 30 Pd   -0.00254   -0.02694    0.04229
 31 Au   -0.00942   -0.03468    0.00626
 32 Pd   -0.02270   -0.01730   -0.01086
 33 Au   -0.01540   -0.01147   -0.01785
 34 Pd   -0.01093   -0.00920   -0.04612
 35 Pd   -0.00177   -0.01990   -0.05931
 36 Pd    0.01474   -0.05295    0.02748
 37 Pd   -0.01300   -0.02465    0.01420
 38 Pd    0.04406   -0.03133    0.00190
 39 Pd    0.01354   -0.02665    0.00729
 40 Au    0.02450   -0.01622   -0.02964
 41 Pd   -0.01158   -0.03508   -0.03103
 42 Pd   -0.02291   -0.00130    0.05943
 43 Pd   -0.00194   -0.00551    0.04639
 44 Pd    0.00682   -0.00535    0.01503
 45 Pd    0.03905   -0.03294    0.04634
 46 Pd   -0.03831    0.02224    0.02465
 47 Au   -0.04148    0.01785    0.02226

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293469   -0.016248   10.078990    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074595    2.140694    9.945654    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598016    4.001940   10.810292    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.810794    1.810746   10.815645    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250312    3.670555   11.518215    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.460378    1.474308   11.549302    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939394    3.301764   12.453420    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.156892    1.086635   12.465513    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687071    2.893193   13.286703    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918192    0.704831   13.291857    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378525    2.542806   14.073696    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579449    0.340377   14.095795    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.094507    2.185690   14.983962    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275548   -0.036289   14.954385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.816396    1.827108   15.739136    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572707    4.039828   15.759272    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.511152    1.440049   16.534779    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278380    3.645187   16.550961    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.182310    1.077835   17.494795    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998010    3.268751   17.503614    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889698    0.742974   18.162714    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691377    2.922960   18.163852    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.577138    0.400135   18.908919    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.345626    2.584904   18.900652    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.900651    4.377693    9.923649    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710379    6.611079    9.963979    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184790    8.420096   10.856649    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403066    6.247597   10.832921    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850326    8.105677   11.564538    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032411    5.902801   11.559459    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.542238    7.745873   12.481011    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733911    5.539613   12.470176    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294520    7.349482   13.303685    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.497572    5.146282   13.276883    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967406    6.979317   14.103928    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190365    4.792116   14.087426    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661085    6.609272   14.972418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.908395    4.395919   14.968062    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362729    6.243467   15.757791    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168040    8.422389   15.749745    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.100537    5.839569   16.556406    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.903466    8.060268   16.539273    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.812565    5.489564   17.486453    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581153    7.692140   17.469786    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487805    5.136288   18.173993    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255908    7.343747   18.196917    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.130067    4.766685   18.942449    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.966204    7.007125   19.038940    ( 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 10:23:26  -138.077313  -2.52
iter:   2 10:24:26  -138.455730  -2.85  -2.54
iter:   3 10:25:27  -138.395115  -3.12  -2.37
iter:   4 10:26:44  -137.826000  -3.75  -2.39
iter:   5 10:28:01  -137.824295  -4.43  -3.24
iter:   6 10:29:20  -137.821466c -4.79  -3.28
iter:   7 10:30:38  -137.819954c -4.86  -3.39
iter:   8 10:31:56  -137.819260c -5.27  -3.54
iter:   9 10:33:14  -137.818954c -5.33  -3.65
iter:  10 10:34:33  -137.819703c -5.65  -3.83
iter:  11 10:35:51  -137.819096c -5.91  -3.89
iter:  12 10:37:10  -137.819195c -6.12  -3.70
iter:  13 10:38:28  -137.819233c -6.18  -4.01c
iter:  14 10:39:47  -137.819025c -6.37  -4.18c
iter:  15 10:41:05  -137.819018c -6.75  -4.34c
iter:  16 10:42:22  -137.818939c -6.88  -4.41c
iter:  17 10:43:52  -137.818755c -7.02  -4.51c
iter:  18 10:45:35  -137.818956c -7.32  -4.39c
iter:  19 10:46:46  -137.818896c -7.62c -4.55c

Converged after 19 iterations.

Dipole moment: (-155.526861, 3.534794, 0.085578) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.454117
Potential:      +36.222599
External:        +0.000000
XC:             +72.167785
Entropy (-ST):   -2.636964
Local:           -3.436680
--------------------------
Free energy:   -139.137378
Extrapolated:  -137.818896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45565    1.46041
  0   358     -0.43676    1.38283
  0   359     -0.42273    1.32141
  0   360     -0.39573    1.19568

  1   357     -0.40288    1.22980
  1   358     -0.38285    1.13303
  1   359     -0.36938    1.06638
  1   360     -0.36596    1.04938


Fermi level: -0.35608

No gap

Forces in eV/Ang:
  0 Pd    0.00234    0.00259    0.00609
  1 Au    0.00352    0.01399    0.01134
  2 Pd    0.00706    0.01436   -0.00053
  3 Pd   -0.00367    0.00015    0.01149
  4 Pd    0.01124    0.00119   -0.01388
  5 Pd   -0.00366   -0.00279    0.00842
  6 Au    0.00354   -0.00616    0.01948
  7 Pd    0.01385   -0.01704    0.00335
  8 Pd   -0.01632    0.01509   -0.00910
  9 Pd   -0.01107    0.01795   -0.00197
 10 Au   -0.00396    0.00699   -0.05412
 11 Pd   -0.00007    0.01270   -0.03771
 12 Au    0.02222   -0.01546   -0.00087
 13 Pd    0.01448    0.00999    0.01042
 14 Pd    0.00736   -0.01392   -0.00075
 15 Pd    0.01566   -0.01537   -0.00263
 16 Pd   -0.01194    0.00459   -0.02630
 17 Pd   -0.00090    0.01874   -0.00962
 18 Pd   -0.00419    0.01999   -0.00722
 19 Pd   -0.02155    0.02016   -0.01360
 20 Pd    0.00191    0.01052    0.02014
 21 Pd   -0.00127    0.00837   -0.01870
 22 Pd   -0.00583    0.01888    0.02100
 23 Pd   -0.00922    0.01701    0.00401
 24 Au   -0.01668   -0.00054   -0.00549
 25 Au   -0.00683   -0.00857    0.01638
 26 Pd   -0.01037   -0.01007    0.02374
 27 Pd    0.00042   -0.00271    0.02138
 28 Pd    0.00372   -0.01202    0.00712
 29 Pd    0.01242   -0.00883    0.00596
 30 Pd    0.01921   -0.00757    0.01811
 31 Au   -0.00249   -0.00524    0.03208
 32 Pd   -0.01293   -0.01186   -0.00731
 33 Au   -0.00227    0.00342    0.00729
 34 Pd   -0.00125   -0.00969   -0.04481
 35 Pd   -0.00288    0.00678   -0.03478
 36 Pd    0.01298   -0.01810    0.00999
 37 Pd   -0.00066   -0.01106   -0.00121
 38 Pd    0.03300   -0.01518   -0.00128
 39 Pd    0.01155   -0.00650    0.00106
 40 Au   -0.00710   -0.01407   -0.01978
 41 Pd    0.01017    0.00298   -0.01045
 42 Pd   -0.02199   -0.00312    0.00333
 43 Pd   -0.00403    0.00646   -0.00638
 44 Pd   -0.00354   -0.00740    0.00108
 45 Pd    0.01175   -0.00825    0.01545
 46 Pd   -0.01041   -0.00089    0.02692
 47 Au   -0.01640   -0.00375    0.02117

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.294337   -0.016469   10.081343    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076122    2.140934    9.946025    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.597753    4.004362   10.810422    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809239    1.811408   10.816527    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.251626    3.670460   11.513167    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459454    1.474427   11.547888    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.938786    3.301578   12.454879    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158763    1.085917   12.467361    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.684584    2.895624   13.285134    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.916576    0.707462   13.292147    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.378786    2.543983   14.064915    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579441    0.341493   14.090042    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.097411    2.184062   14.985871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277695   -0.035094   14.957685    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.818018    1.825000   15.739062    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.575195    4.037936   15.758640    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510992    1.439955   16.528725    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.278920    3.646867   16.547150    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.181833    1.080152   17.497556    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995622    3.271034   17.505734    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.889839    0.743894   18.164679    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691193    2.923998   18.160790    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575825    0.403759   18.909331    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342938    2.587805   18.898712    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.899923    4.376524    9.922264    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710748    6.609306    9.966050    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183528    8.419403   10.860517    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402816    6.247659   10.836341    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.850882    8.104400   11.562826    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.034081    5.901544   11.557849    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543230    7.744952   12.484434    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.732702    5.539187   12.473096    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292671    7.348372   13.303709    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.496571    5.146640   13.277521    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967090    6.978090   14.098144    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190293    4.792459   14.082035    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.662801    6.606364   14.975420    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.908809    4.394062   14.969549    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367025    6.241208   15.758189    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169560    8.420818   15.750787    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.101319    5.837482   16.554354    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904725    8.059296   16.537563    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.810016    5.489462   17.491124    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581049    7.692763   17.472557    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.487450    5.135755   18.174173    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.257789    7.342585   18.199627    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.127096    4.767347   18.944337    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.963100    7.008089   19.041653    ( 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 10:48:27  -137.907741  -3.46
iter:   2 10:49:38  -139.774792  -2.98  -2.73
iter:   3 10:50:48  -137.838085  -3.37  -2.13
iter:   4 10:52:04  -137.822936  -4.34  -3.22
iter:   5 10:53:25  -137.822308c -5.26  -3.63
iter:   6 10:54:47  -137.821940c -5.59  -3.68
iter:   7 10:56:09  -137.821657c -5.71  -3.78
iter:   8 10:57:27  -137.821467c -6.19  -4.00
iter:   9 10:58:44  -137.822146c -6.33  -4.02c
iter:  10 11:00:01  -137.821739c -6.45  -4.04c
iter:  11 11:01:18  -137.821738c -6.83  -4.28c
iter:  12 11:02:35  -137.821821c -7.03  -4.37c
iter:  13 11:03:48  -137.821652c -6.95  -4.36c
iter:  14 11:04:57  -137.821646c -7.45c -4.67c

Converged after 14 iterations.

Dipole moment: (-155.659398, 3.511806, 0.083754) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10381091.531122)

Kinetic:       -241.722999
Potential:      +36.446774
External:        +0.000000
XC:             +72.208157
Entropy (-ST):   -2.636484
Local:           -3.435335
--------------------------
Free energy:   -139.139888
Extrapolated:  -137.821646

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45735    1.46085
  0   358     -0.43851    1.38353
  0   359     -0.42431    1.32139
  0   360     -0.39765    1.19727

  1   357     -0.40449    1.22992
  1   358     -0.38444    1.13307
  1   359     -0.37057    1.06442
  1   360     -0.36761    1.04965


Fermi level: -0.35767

No gap

Forces in eV/Ang:
  0 Pd    0.00002    0.00503    0.00420
  1 Au   -0.00397    0.00716    0.00655
  2 Pd    0.00307    0.00036   -0.00013
  3 Pd    0.00191   -0.00366    0.00756
  4 Pd    0.00625    0.00113   -0.00857
  5 Pd   -0.00080   -0.00558   -0.00082
  6 Au    0.00299   -0.00318    0.00674
  7 Pd    0.00332   -0.01321   -0.00635
  8 Pd   -0.00334    0.00493    0.00271
  9 Pd    0.00402   -0.00805    0.00057
 10 Au    0.00586   -0.00098   -0.01112
 11 Pd   -0.00042   -0.00446   -0.00829
 12 Au   -0.00527   -0.00207   -0.00233
 13 Pd    0.00022   -0.00391    0.00084
 14 Pd    0.00458   -0.00835   -0.00242
 15 Pd    0.00274   -0.00615   -0.00636
 16 Pd   -0.00185    0.00363   -0.00229
 17 Pd   -0.00417   -0.00308   -0.00613
 18 Pd   -0.00402    0.00512   -0.00714
 19 Pd   -0.00820    0.00294   -0.00916
 20 Pd   -0.00142    0.00945    0.01354
 21 Pd   -0.01000    0.00447   -0.00631
 22 Pd   -0.00295    0.00578    0.00668
 23 Pd   -0.00321    0.00381   -0.00080
 24 Au   -0.01551    0.00507   -0.00074
 25 Au   -0.00936    0.00042    0.01611
 26 Pd   -0.00163   -0.00391    0.00668
 27 Pd    0.00440   -0.00302    0.00628
 28 Pd   -0.00053   -0.00015    0.00794
 29 Pd    0.00433   -0.00656   -0.00169
 30 Pd    0.00980   -0.00026    0.00921
 31 Au    0.00820   -0.00649    0.01438
 32 Pd    0.00100   -0.00322    0.00872
 33 Au   -0.00171    0.00070    0.00901
 34 Pd   -0.00094    0.00948   -0.00346
 35 Pd   -0.00015   -0.00206   -0.01370
 36 Pd    0.00724    0.00453    0.00727
 37 Pd    0.00528   -0.00282    0.00066
 38 Pd    0.00592    0.00494   -0.00165
 39 Pd    0.01409   -0.00947    0.00029
 40 Au   -0.00127    0.00610   -0.00814
 41 Pd    0.00323    0.00020   -0.00338
 42 Pd   -0.00932    0.00410   -0.00564
 43 Pd    0.00058    0.00494   -0.01098
 44 Pd   -0.01135    0.00747   -0.00152
 45 Pd   -0.00339    0.00585    0.00398
 46 Pd   -0.00022   -0.00199    0.01676
 47 Au   -0.00205   -0.00269    0.01064

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.437    30.437   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.815   126.815   1.1% |
Hamiltonian:                                25.341     0.120   0.0% |
 Atomic:                                     4.783     2.843   0.0% |
  XC Correction:                             1.940     1.940   0.0% |
 Calculate atomic Hamiltonians:             13.164    13.164   0.1% |
 Communicate:                                0.035     0.035   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 7.188     7.188   0.1% |
LCAO initialization:                       123.240     0.744   0.0% |
 LCAO eigensolver:                          10.888     0.002   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.245     0.245   0.0% |
  Orbital Layouts:                           0.423     0.423   0.0% |
  Potential matrix:                         10.071    10.071   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                             108.734   108.734   0.9% |
 Set positions (LCAO WFS):                   2.875     0.598   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.550     1.550   0.0% |
  ST tci:                                    0.565     0.565   0.0% |
  mktci:                                     0.159     0.159   0.0% |
PWDescriptor:                                0.872     0.872   0.0% |
Redistribute:                                0.036     0.036   0.0% |
SCF-cycle:                               11254.717   434.475   3.7% ||
 Davidson:                                9440.132  1758.434  15.1% |-----|
  Apply H:                                 918.004   901.214   7.8% |--|
   HMM T:                                   16.790    16.790   0.1% |
  Subspace diag:                          1729.932     0.042   0.0% |
   calc_h_matrix:                         1292.483   295.885   2.5% ||
    Apply H:                               996.598   976.992   8.4% |--|
     HMM T:                                 19.606    19.606   0.2% |
   diagonalize:                             26.764    26.764   0.2% |
   rotate_psi:                             410.643   410.643   3.5% ||
  calc. matrices:                         3537.119  1655.112  14.3% |-----|
   Apply H:                               1882.007  1848.156  15.9% |-----|
    HMM T:                                  33.851    33.851   0.3% |
  diagonalize:                             797.653   797.653   6.9% |--|
  rotate_psi:                              698.989   698.989   6.0% |-|
 Density:                                  854.287     0.008   0.0% |
  Atomic density matrices:                   2.550     2.550   0.0% |
  Mix:                                     327.033   327.033   2.8% ||
  Multipole moments:                         0.119     0.119   0.0% |
  Pseudo density:                          524.577   524.569   4.5% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              491.032     2.567   0.0% |
  Atomic:                                   96.940    62.757   0.5% |
   XC Correction:                           34.183    34.183   0.3% |
  Calculate atomic Hamiltonians:           262.451   262.451   2.3% ||
  Communicate:                               0.873     0.873   0.0% |
  Poisson:                                   1.297     1.297   0.0% |
  XC 3D grid:                              126.904   126.904   1.1% |
 Orthonormalize:                            34.790     0.003   0.0% |
  calc_s_matrix:                             5.536     5.536   0.0% |
  inverse-cholesky:                          1.068     1.068   0.0% |
  projections:                              20.569    20.569   0.2% |
  rotate_psi_s:                              7.614     7.614   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.764    52.764   0.5% |
-------------------------------------------------------------------
Total:                                             11614.225 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 11:05:15 2023
