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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 02:54:55 2023
Arch:   x86_64
Pid:    62759
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: 224.06 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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 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 Pd     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 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     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 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     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 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 02:59:15  -178.644518
iter:   2 03:00:28  -167.745591  -1.28  -1.20
iter:   3 03:02:00  -168.144434  -1.57  -1.26
iter:   4 03:03:14  -183.899428  -1.03  -1.27
iter:   5 03:04:35  -160.012085  -0.64  -1.26
iter:   6 03:06:18  -148.537095  -1.56  -1.65
iter:   7 03:08:04  -140.573906  -1.69  -1.78
iter:   8 03:09:27  -139.632110  -2.40  -1.82
iter:   9 03:10:45  -140.507786  -2.12  -1.90
iter:  10 03:12:09  -138.318221  -2.49  -1.95
iter:  11 03:13:41  -138.087155  -2.66  -2.11
iter:  12 03:15:08  -137.962373c -3.14  -2.17
iter:  13 03:16:30  -137.823485c -3.27  -2.21
iter:  14 03:17:45  -137.707795c -2.92  -2.26
iter:  15 03:19:06  -137.789887c -3.32  -2.34
iter:  16 03:20:53  -137.798827c -3.69  -2.36
iter:  17 03:22:24  -137.658988c -3.64  -2.36
iter:  18 03:23:43  -137.652082c -3.65  -2.53
iter:  19 03:25:17  -137.651831c -3.84  -2.62
iter:  20 03:26:43  -137.644115c -4.12  -2.69
iter:  21 03:28:04  -137.639161c -4.29  -2.76
iter:  22 03:29:27  -137.670842c -4.16  -2.85
iter:  23 03:30:38  -137.636795c -4.52  -2.81
iter:  24 03:31:41  -137.629234c -4.59  -2.94
iter:  25 03:32:53  -137.626379c -4.81  -3.08
iter:  26 03:34:08  -137.624076c -4.72  -3.21
iter:  27 03:35:21  -137.622088c -5.00  -3.30
iter:  28 03:36:45  -137.623469c -5.41  -3.56
iter:  29 03:37:54  -137.622173c -5.43  -3.42
iter:  30 03:39:10  -137.620307c -5.54  -3.46
iter:  31 03:40:04  -137.619973c -5.78  -3.84
iter:  32 03:41:38  -137.619927c -6.54  -4.07c
iter:  33 03:42:47  -137.619874c -6.40  -4.18c
iter:  34 03:43:47  -137.619944c -7.08  -4.27c
iter:  35 03:44:50  -137.619851c -6.87  -4.32c
iter:  36 03:45:56  -137.619894c -7.52c -4.33c

Converged after 36 iterations.

Dipole moment: (-155.954789, 1.888097, 0.049961) |e|*Ang

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

Kinetic:       -228.630444
Potential:      +26.373365
External:        +0.000000
XC:             +69.386385
Entropy (-ST):   -2.573335
Local:           -3.462532
--------------------------
Free energy:   -138.906561
Extrapolated:  -137.619894

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38859    1.51369
  0   358     -0.36701    1.42993
  0   359     -0.34048    1.31597
  0   360     -0.31990    1.22058

  1   357     -0.30864    1.16638
  1   358     -0.30302    1.13896
  1   359     -0.28991    1.07417
  1   360     -0.27495    0.99951


Fermi level: -0.27505

No gap

Forces in eV/Ang:
  0 Pd    0.16876    0.09391    0.27586
  1 Pd   -0.06081   -0.04685    0.44938
  2 Au    0.28160   -0.18546   -0.38576
  3 Au   -0.02584   -0.21168   -0.35875
  4 Pd    0.15429    0.04554   -0.31006
  5 Pd    0.06227    0.03511   -0.33963
  6 Pd   -0.19270    0.13496    0.05529
  7 Pd    0.13330    0.09418   -0.16124
  8 Pd   -0.11804   -0.03317    0.29123
  9 Pd   -0.02624   -0.11434    0.17938
 10 Au    0.08925    0.09873   -0.14448
 11 Pd   -0.21887   -0.06223   -0.12485
 12 Pd    0.18623   -0.04374   -0.05346
 13 Pd    0.23092   -0.17387   -0.00585
 14 Pd   -0.28695    0.21231   -0.12968
 15 Pd   -0.28656    0.21255   -0.14356
 16 Au    0.12901    0.01774    0.31466
 17 Pd    0.22797   -0.11781    0.09527
 18 Pd    0.16376    0.08689    0.26732
 19 Pd    0.09704   -0.20429    0.24652
 20 Pd   -0.02641    0.15780   -0.00930
 21 Pd   -0.13499   -0.00693   -0.01634
 22 Pd   -0.08449    0.06278   -0.17725
 23 Pd    0.02203    0.01832   -0.27308
 24 Pd   -0.15669    0.02564    0.32094
 25 Au   -0.13271    0.06194   -0.27187
 26 Pd   -0.08046   -0.07125    0.14175
 27 Pd    0.33248   -0.00755    0.03204
 28 Pd   -0.24513   -0.00264   -0.20603
 29 Pd   -0.09491    0.01503   -0.17570
 30 Au    0.03708    0.19172    0.12997
 31 Pd   -0.40164   -0.03901    0.24551
 32 Pd    0.19997   -0.06047    0.06284
 33 Pd    0.14849    0.02571    0.21475
 34 Pd   -0.02397    0.00869   -0.22547
 35 Pd    0.06952    0.08630   -0.09061
 36 Pd    0.07026   -0.16369   -0.06902
 37 Pd    0.10675   -0.11100   -0.19199
 38 Pd   -0.20618    0.09794   -0.39341
 39 Pd   -0.20982    0.31534   -0.31769
 40 Au    0.12730   -0.35966   -0.03959
 41 Au    0.09067   -0.04278    0.09843
 42 Pd    0.11178   -0.17982    0.29508
 43 Pd    0.05614   -0.04041    0.28304
 44 Au   -0.23070   -0.05473    0.40515
 45 Au   -0.14620    0.32901    0.51642
 46 Pd    0.04351   -0.14500   -0.20820
 47 Pd    0.05537    0.04561   -0.12015

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297762    0.009391   10.027586    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069991    2.193960   10.044938    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.616266    4.012303   10.780811    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.790337    1.811036   10.783512    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.296315    3.668962   11.607767    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491927    1.469274   11.604810    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954395    3.311464   12.463688    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.191809    1.108741   12.442036    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.678709    2.928210   13.306669    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.892703    0.721448   13.295485    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.392218    2.574959   14.082485    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566220    0.360218   14.084448    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094695    2.194271   14.910974    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303978   -0.017387   14.915735    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764225    1.853436   15.722738    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.559451    4.052104   15.721350    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.498600    1.467537   16.586559    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303683    3.652627   16.564620    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194855    1.108012   17.401212    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983369    3.277539   17.399132    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892686    0.748662   18.192936    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677015    2.930833   18.192232    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579658    0.372719   18.995528    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385496    2.566918   18.985945    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.855589    4.399854   10.032094    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653174    6.602129    9.972813    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170433    8.421014   10.833561    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.416541    6.228740   10.822591    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.846746    8.061435   11.618170    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.066581    5.864557   11.621203    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.567745    7.714430   12.471157    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728687    5.492712   12.482711    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300882    7.322770   13.283830    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500549    5.132743   13.299021    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.971268    6.963245   14.074386    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185431    4.772361   14.087872    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673470    6.579566   14.909418    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881933    4.386190   14.897121    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362674    6.239288   15.696365    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.157497    8.459674   15.703937    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088802    5.827087   16.551134    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.880325    8.057420   16.564936    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780029    5.478630   17.403987    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.569651    7.691217   17.402784    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.462630    5.124698   18.234381    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.266266    7.361718   18.245508    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.182830    4.749231   18.992433    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.979203    6.966937   19.001238    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:47:50  -141.310136  -1.52
iter:   2 03:49:03  -147.501198  -1.80  -1.99
iter:   3 03:50:13  -139.824481  -2.13  -1.79
iter:   4 03:51:20  -138.098068  -2.91  -2.13
iter:   5 03:52:28  -138.066562  -3.20  -2.53
iter:   6 03:53:46  -137.956507c -3.63  -2.53
iter:   7 03:55:08  -137.919096c -3.58  -2.69
iter:   8 03:56:27  -137.899573c -3.74  -2.81
iter:   9 03:58:11  -137.897269c -4.33  -3.00
iter:  10 03:59:45  -137.898480c -4.70  -3.08
iter:  11 04:01:22  -137.901376c -4.72  -3.10
iter:  12 04:02:54  -137.894043c -4.69  -3.11
iter:  13 04:04:25  -137.895402c -4.92  -3.32
iter:  14 04:05:51  -137.894384c -5.39  -3.43
iter:  15 04:07:16  -137.893239c -5.44  -3.44
iter:  16 04:08:39  -137.893019c -5.49  -3.68
iter:  17 04:09:58  -137.893887c -5.54  -3.68
iter:  18 04:11:18  -137.892361c -6.06  -3.68
iter:  19 04:12:39  -137.892305c -6.27  -3.91
iter:  20 04:14:03  -137.892125c -6.46  -4.01c
iter:  21 04:15:24  -137.892083c -6.36  -4.06c
iter:  22 04:16:45  -137.892017c -6.88  -4.21c
iter:  23 04:18:06  -137.892132c -6.89  -4.29c
iter:  24 04:19:28  -137.891985c -7.17  -4.23c
iter:  25 04:20:49  -137.892088c -7.27  -4.35c
iter:  26 04:22:09  -137.892077c -7.36  -4.42c
iter:  27 04:23:29  -137.892135c -7.58c -4.50c

Converged after 27 iterations.

Dipole moment: (-151.928464, 2.509272, 0.049454) |e|*Ang

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

Kinetic:       -240.591402
Potential:      +36.773630
External:        +0.000000
XC:             +70.649090
Entropy (-ST):   -2.573128
Local:           -3.436889
--------------------------
Free energy:   -139.178699
Extrapolated:  -137.892135

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39368    1.49603
  0   358     -0.37307    1.41447
  0   359     -0.34812    1.30611
  0   360     -0.32519    1.19890

  1   357     -0.32226    1.18482
  1   358     -0.31333    1.14133
  1   359     -0.29588    1.05497
  1   360     -0.28545    1.00288


Fermi level: -0.28487

No gap

Forces in eV/Ang:
  0 Pd    0.10124   -0.01337    0.15262
  1 Pd   -0.01335   -0.01607    0.21807
  2 Au    0.04941    0.02353   -0.09876
  3 Au    0.01278   -0.03449   -0.09294
  4 Pd    0.02799    0.06530   -0.19623
  5 Pd   -0.02401    0.04216   -0.17501
  6 Pd   -0.02178   -0.01713    0.03784
  7 Pd    0.04539    0.05136    0.07215
  8 Pd   -0.01128   -0.04654   -0.14614
  9 Pd    0.01388    0.02669   -0.08455
 10 Au    0.02817   -0.08411   -0.00175
 11 Pd   -0.02173    0.03376    0.02517
 12 Pd   -0.04280    0.06917   -0.03516
 13 Pd   -0.03537    0.08421    0.04382
 14 Pd    0.01427    0.00685    0.04575
 15 Pd   -0.00013    0.00888    0.07927
 16 Au    0.03572    0.02727   -0.19191
 17 Pd   -0.00003   -0.00286   -0.07481
 18 Pd    0.10499    0.02409    0.16042
 19 Pd    0.08381   -0.09936    0.17262
 20 Pd    0.01119    0.02823   -0.04649
 21 Pd   -0.06962   -0.02215   -0.02095
 22 Pd   -0.08692    0.04885   -0.02183
 23 Pd    0.01836    0.03700   -0.06851
 24 Pd   -0.04447   -0.00085    0.26246
 25 Au   -0.00070   -0.00996    0.05490
 26 Pd   -0.02630   -0.05395    0.08490
 27 Pd    0.03479   -0.00448    0.04851
 28 Pd   -0.06654   -0.02887   -0.17750
 29 Pd   -0.06675    0.02102   -0.17043
 30 Au   -0.05713   -0.04024   -0.05255
 31 Pd    0.00883    0.00760   -0.06541
 32 Pd    0.07003   -0.02317   -0.05372
 33 Pd   -0.00305   -0.01661   -0.16579
 34 Pd   -0.01103    0.00643    0.03319
 35 Pd    0.05395    0.00633   -0.03422
 36 Pd   -0.08559    0.02575    0.02374
 37 Pd   -0.05948    0.01539    0.01373
 38 Pd    0.04344    0.00035    0.14625
 39 Pd    0.00735   -0.05626    0.08210
 40 Au   -0.02705    0.05990   -0.04416
 41 Au   -0.04894   -0.05976   -0.12673
 42 Pd    0.00682   -0.07682    0.17488
 43 Pd    0.07064   -0.06527    0.16428
 44 Au    0.01186    0.02725    0.13851
 45 Au   -0.00587    0.02762    0.13051
 46 Pd   -0.00482   -0.02688   -0.14169
 47 Pd   -0.01965    0.02343   -0.11598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.312823    0.009768   10.050728    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067220    2.191160   10.079128    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.627673    4.011230   10.761616    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.791279    1.802767   10.765535    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.302671    3.677388   11.578921    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490437    1.474830   11.577798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947971    3.312244   12.469160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.199736    1.116556   12.447038    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.675011    2.922190   13.295816    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893763    0.722185   13.289428    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.397270    2.567311   14.079342    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.559269    0.362827   14.084797    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093571    2.201324   14.905848    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.304617   -0.011256   14.920647    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.760022    1.858544   15.725352    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.553603    4.057451   15.727530    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505328    1.471029   16.570928    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308321    3.649900   16.557968    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.210245    1.112547   17.425075    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994968    3.261971   17.423973    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893434    0.755116   18.187408    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.666272    2.928149   18.189494    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.567956    0.379607   18.989412    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.388053    2.571540   18.972517    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.847292    4.400279   10.068767    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.650392    6.602246    9.973582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165775    8.413368   10.846197    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.427305    6.228071   10.828813    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.834114    8.058065   11.593593    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056984    5.867276   11.598055    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561940    7.713712   12.467768    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.721525    5.492791   12.480198    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312996    7.318878   13.278941    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503222    5.131359   13.284354    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969513    6.964160   14.073607    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193042    4.774845   14.082099    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665072    6.579190   14.910739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877275    4.385698   14.894789    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363466    6.241322   15.705150    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154070    8.459633   15.706897    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.088288    5.826644   16.545256    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876550    8.049686   16.552387    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783088    5.466148   17.430076    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578906    7.682899   17.427411    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.459296    5.126714   18.258534    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.262616    7.371588   18.271009    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183162    4.743192   18.971924    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.978073    6.970557   18.985473    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:25:18  -139.773082  -2.05
iter:   2 04:26:41  -147.983307  -1.88  -2.14
iter:   3 04:28:07  -139.101848  -2.29  -1.81
iter:   4 04:30:12  -138.036748  -2.97  -2.28
iter:   5 04:31:38  -137.997933  -3.57  -2.84
iter:   6 04:32:56  -137.983041c -4.10  -2.88
iter:   7 04:34:16  -137.974257c -4.53  -3.05
iter:   8 04:35:45  -137.970324c -4.44  -3.13
iter:   9 04:37:13  -137.968398c -4.81  -3.29
iter:  10 04:38:30  -137.969814c -5.33  -3.42
iter:  11 04:39:47  -137.967666c -5.46  -3.40
iter:  12 04:41:10  -137.967818c -5.19  -3.56
iter:  13 04:42:29  -137.967778c -5.75  -3.75
iter:  14 04:43:51  -137.967877c -5.90  -3.81
iter:  15 04:45:02  -137.967315c -6.00  -3.91
iter:  16 04:46:12  -137.967566c -6.11  -3.93
iter:  17 04:47:40  -137.967121c -6.46  -4.03c
iter:  18 04:48:53  -137.967126c -6.91  -4.22c
iter:  19 04:50:14  -137.967052c -7.11  -4.34c
iter:  20 04:51:38  -137.967074c -7.05  -4.39c
iter:  21 04:52:59  -137.966995c -7.28  -4.52c
iter:  22 04:54:44  -137.967057c -7.42c -4.56c

Converged after 22 iterations.

Dipole moment: (-151.826461, 2.161398, 0.048590) |e|*Ang

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

Kinetic:       -241.684792
Potential:      +37.565706
External:        +0.000000
XC:             +70.883935
Entropy (-ST):   -2.561354
Local:           -3.451228
--------------------------
Free energy:   -139.247734
Extrapolated:  -137.967057

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39938    1.49275
  0   358     -0.37835    1.40908
  0   359     -0.35280    1.29747
  0   360     -0.32948    1.18789

  1   357     -0.32817    1.18159
  1   358     -0.31916    1.13769
  1   359     -0.29813    1.03338
  1   360     -0.29126    0.99906


Fermi level: -0.29145

No gap

Forces in eV/Ang:
  0 Pd    0.05373   -0.04297    0.05802
  1 Pd    0.02468   -0.01661    0.03999
  2 Au   -0.02271    0.04069   -0.07233
  3 Au    0.02361    0.01420   -0.05499
  4 Pd   -0.03126    0.02427   -0.06468
  5 Pd   -0.00447    0.00495   -0.06081
  6 Pd    0.03892   -0.01140    0.07147
  7 Pd   -0.06190   -0.02324    0.15607
  8 Pd    0.03657    0.00361   -0.13165
  9 Pd    0.02972    0.03404   -0.04524
 10 Au   -0.03993    0.02962   -0.10739
 11 Pd    0.01784    0.02072   -0.06276
 12 Pd   -0.01947    0.02287    0.05355
 13 Pd   -0.03079    0.00301    0.03126
 14 Pd    0.04440   -0.02729   -0.01059
 15 Pd    0.05362    0.00157    0.01681
 16 Au   -0.00665   -0.05793   -0.06824
 17 Pd   -0.01779    0.02765   -0.08559
 18 Pd    0.00546    0.01100    0.06587
 19 Pd   -0.01161    0.03592    0.06877
 20 Pd    0.03642   -0.06337   -0.00166
 21 Pd    0.05250   -0.02587    0.01441
 22 Pd   -0.04562    0.04325   -0.07615
 23 Pd   -0.02081    0.00594   -0.04350
 24 Pd    0.00432   -0.02139    0.11200
 25 Au    0.03578   -0.02145    0.05420
 26 Pd    0.01253   -0.00551   -0.00033
 27 Pd   -0.07343    0.00155   -0.02608
 28 Pd    0.00906   -0.02522   -0.08137
 29 Pd    0.00154    0.00562   -0.07999
 30 Au   -0.05572    0.00001    0.03159
 31 Pd    0.06277    0.02651   -0.02463
 32 Pd   -0.04985   -0.00035    0.03853
 33 Pd   -0.01776   -0.03932   -0.06237
 34 Pd    0.00127    0.00990   -0.03188
 35 Pd   -0.04219   -0.00343   -0.04489
 36 Pd   -0.00688    0.02267    0.03157
 37 Pd   -0.01359    0.02033    0.06729
 38 Pd    0.01505   -0.01466    0.10687
 39 Pd    0.00186   -0.04718    0.07696
 40 Au   -0.01917    0.02735   -0.00792
 41 Au    0.04467   -0.00054   -0.04381
 42 Pd   -0.04222   -0.00240    0.08132
 43 Pd   -0.02666    0.01909    0.06979
 44 Au    0.04213    0.00163    0.07213
 45 Au    0.03536   -0.03463    0.07532
 46 Pd    0.00097    0.01102   -0.08236
 47 Pd   -0.02891    0.01939   -0.07510

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327316    0.004738   10.069677    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069164    2.187370   10.101049    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.631192    4.014775   10.740880    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.794695    1.799818   10.747952    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.301961    3.684182   11.556727    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.489918    1.477791   11.556484    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949358    3.312252   12.481744    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.195001    1.116881   12.469300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.677750    2.920306   13.276327    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898084    0.726122   13.282732    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.394228    2.569893   14.061555    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557217    0.366038   14.074743    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092295    2.206549   14.911161    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302787   -0.010480   14.926712    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762000    1.858556   15.723436    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.556331    4.061647   15.730590    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507987    1.464174   16.559047    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309679    3.651707   16.544490    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217942    1.116538   17.445300    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998269    3.259682   17.444736    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898599    0.749914   18.185185    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.668690    2.923484   18.190438    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556615    0.388742   18.974714    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.386195    2.574152   18.958987    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843486    4.397643   10.100474    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.653186    6.599863    9.978808    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165149    8.409248   10.851906    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.423909    6.227987   10.827562    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.828605    8.053302   11.571537    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052959    5.869157   11.576991    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.552408    7.715398   12.472404    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.723943    5.496191   12.478311    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.312078    7.316886   13.283373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503110    5.125559   13.272632    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968851    6.965968   14.066541    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190355    4.776077   14.072831    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661925    6.580634   14.914981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874824    4.387300   14.901615    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363798    6.240922   15.719381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151047    8.456092   15.715645    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086669    5.826756   16.541718    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.882516    8.046530   16.542855    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779265    5.459719   17.453538    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578854    7.682355   17.448613    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.461815    5.127084   18.281136    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.264916    7.373363   18.295646    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.183853    4.741229   18.951101    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974136    6.975011   18.968193    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:56:36  -138.716021  -2.24
iter:   2 04:57:46  -138.774831  -2.46  -2.31
iter:   3 04:59:05  -138.419630c -3.07  -2.39
iter:   4 05:00:31  -138.025751  -3.64  -2.43
iter:   5 05:01:55  -138.014473  -4.26  -2.99
iter:   6 05:03:22  -138.010697c -4.42  -3.12
iter:   7 05:04:34  -138.008012c -4.57  -3.22
iter:   8 05:06:02  -138.007747c -4.96  -3.39
iter:   9 05:07:15  -138.006798c -5.17  -3.49
iter:  10 05:08:37  -138.012352c -5.22  -3.58
iter:  11 05:09:52  -138.006414c -5.38  -3.36
iter:  12 05:11:14  -138.006364c -5.87  -3.81
iter:  13 05:12:33  -138.006430c -6.07  -3.87
iter:  14 05:14:21  -138.006370c -5.96  -3.99
iter:  15 05:15:43  -138.006241c -6.37  -4.21c
iter:  16 05:16:56  -138.006308c -6.63  -4.30c
iter:  17 05:18:10  -138.006129c -6.87  -4.31c
iter:  18 05:19:30  -138.006161c -7.03  -4.27c
iter:  19 05:20:56  -138.006171c -7.32  -4.44c
iter:  20 05:22:25  -138.006166c -7.34  -4.55c
iter:  21 05:23:54  -138.006173c -7.55c -4.71c

Converged after 21 iterations.

Dipole moment: (-152.546251, 2.254371, 0.046295) |e|*Ang

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

Kinetic:       -242.259001
Potential:      +37.969779
External:        +0.000000
XC:             +70.997930
Entropy (-ST):   -2.549162
Local:           -3.440300
--------------------------
Free energy:   -139.280754
Extrapolated:  -138.006173

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40667    1.49075
  0   358     -0.38451    1.40219
  0   359     -0.35874    1.28895
  0   360     -0.33633    1.18326

  1   357     -0.33449    1.17434
  1   358     -0.32555    1.13073
  1   359     -0.30148    1.01113
  1   360     -0.29749    0.99117


Fermi level: -0.29926

No gap

Forces in eV/Ang:
  0 Pd    0.01563   -0.02656    0.00731
  1 Pd    0.02566   -0.02789   -0.00643
  2 Au   -0.03440    0.00230   -0.05306
  3 Au    0.02716    0.00857   -0.02644
  4 Pd   -0.01637   -0.01163   -0.00712
  5 Pd    0.00512   -0.01263   -0.03239
  6 Pd    0.02250   -0.01592    0.07059
  7 Pd   -0.03392   -0.04012    0.08377
  8 Pd    0.01518    0.04538   -0.05443
  9 Pd   -0.00031    0.01119   -0.00484
 10 Au   -0.05441    0.03086   -0.03766
 11 Pd    0.01650    0.01579   -0.06905
 12 Pd   -0.00433   -0.01915    0.08778
 13 Pd   -0.01940   -0.02062    0.05592
 14 Pd    0.03595   -0.00804   -0.03016
 15 Pd    0.04007   -0.01401   -0.00183
 16 Au    0.02085   -0.00157   -0.05919
 17 Pd   -0.05197   -0.00877   -0.06565
 18 Pd   -0.03701   -0.00758    0.00472
 19 Pd   -0.01373    0.03645   -0.00327
 20 Pd    0.01128   -0.03892    0.00066
 21 Pd    0.06541    0.00591   -0.00439
 22 Pd    0.00086    0.01218   -0.02087
 23 Pd   -0.01549   -0.01578   -0.02169
 24 Pd    0.02208   -0.03325   -0.02798
 25 Au    0.03336   -0.00271    0.01140
 26 Pd    0.01765    0.02701   -0.00685
 27 Pd   -0.06702    0.01740   -0.02905
 28 Pd    0.03107    0.00058   -0.02679
 29 Pd   -0.00160    0.00182    0.01163
 30 Au   -0.01813   -0.00507    0.04705
 31 Pd    0.05298    0.01844    0.05554
 32 Pd   -0.07366    0.00445    0.04517
 33 Pd   -0.03907    0.02077    0.01241
 34 Pd   -0.00663    0.00389   -0.04245
 35 Pd   -0.04361    0.01672   -0.02958
 36 Pd    0.04043   -0.01074    0.03528
 37 Pd    0.04040    0.01320    0.05235
 38 Pd   -0.02190   -0.00962    0.05803
 39 Pd    0.00986   -0.01485    0.03686
 40 Au    0.00154    0.03400   -0.05443
 41 Au    0.02615   -0.00674   -0.05145
 42 Pd   -0.00096    0.01546    0.01322
 43 Pd   -0.01308    0.01202    0.02694
 44 Au    0.00115    0.01492   -0.00024
 45 Au   -0.01307   -0.02871    0.01905
 46 Pd    0.00211    0.00667    0.00889
 47 Pd   -0.00100    0.00494    0.00355

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336196   -0.000184   10.080094    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072758    2.181889   10.112420    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629578    4.015654   10.724082    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.799569    1.798569   10.735991    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.300729    3.685870   11.544448    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.490320    1.477801   11.541166    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951578    3.310308   12.496076    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.190452    1.112765   12.487767    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679859    2.925117   13.261901    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899359    0.728750   13.279425    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.386713    2.573755   14.050734    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.557540    0.369497   14.062217    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091373    2.206414   14.924013    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299948   -0.012338   14.937046    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766536    1.858550   15.718963    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.561370    4.061974   15.732038    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.512935    1.462710   16.545228    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303796    3.650359   16.530589    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217629    1.117427   17.455810    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999316    3.261303   17.454409    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901680    0.744314   18.183726    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676562    2.922588   18.189592    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551578    0.394174   18.966548    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383972    2.573446   18.949667    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.843965    4.392355   10.111732    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658003    6.598931    9.981632    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.166575    8.410549   10.854803    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.415787    6.230289   10.824232    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.829046    8.051519   11.557379    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049903    5.870402   11.568784    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.546335    7.715249   12.479858    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.730355    5.499673   12.485480    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303763    7.316240   13.290172    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498216    5.126706   13.268971    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967412    6.967171   14.058254    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184868    4.779288   14.065072    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.665420    6.579255   14.921234    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.879181    4.389375   14.910202    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.360694    6.239923   15.732417    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150783    8.453415   15.723321    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086513    5.831063   16.532059    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.887278    8.043363   16.531024    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.778747    5.457821   17.466531    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578638    7.682438   17.462661    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.461818    5.129559   18.291807    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.262906    7.371874   18.309943    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184444    4.740437   18.942983    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972804    6.977580   18.961194    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:25:45  -138.156725  -2.57
iter:   2 05:27:03  -138.224541  -3.15  -2.68
iter:   3 05:28:21  -138.265236c -3.47  -2.64
iter:   4 05:29:22  -138.030965c -3.98  -2.54
iter:   5 05:30:32  -138.026985c -4.61  -3.22
iter:   6 05:31:38  -138.025763c -4.64  -3.28
iter:   7 05:32:40  -138.024728c -4.97  -3.43
iter:   8 05:34:17  -138.024482c -5.33  -3.53
iter:   9 05:35:32  -138.023825c -5.37  -3.65
iter:  10 05:36:36  -138.024846c -5.64  -3.87
iter:  11 05:37:43  -138.023648c -5.96  -3.71
iter:  12 05:38:49  -138.023777c -6.30  -3.98
iter:  13 05:39:52  -138.023638c -6.40  -4.07c
iter:  14 05:41:17  -138.023665c -6.55  -4.19c
iter:  15 05:42:37  -138.023536c -6.63  -4.32c
iter:  16 05:44:01  -138.023628c -7.01  -4.46c
iter:  17 05:45:18  -138.023502c -7.18  -4.43c
iter:  18 05:46:38  -138.023553c -7.50c -4.52c

Converged after 18 iterations.

Dipole moment: (-152.515491, 2.427338, 0.045765) |e|*Ang

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

Kinetic:       -242.855587
Potential:      +38.421841
External:        +0.000000
XC:             +71.107508
Entropy (-ST):   -2.542131
Local:           -3.426250
--------------------------
Free energy:   -139.294618
Extrapolated:  -138.023553

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41195    1.48931
  0   358     -0.38957    1.39968
  0   359     -0.36324    1.28360
  0   360     -0.34277    1.18705

  1   357     -0.33971    1.17223
  1   358     -0.32975    1.12352
  1   359     -0.30479    0.99937
  1   360     -0.30146    0.98274


Fermi level: -0.30492

No gap

Forces in eV/Ang:
  0 Pd   -0.00889   -0.00013   -0.00775
  1 Pd    0.01539   -0.02311    0.00145
  2 Au   -0.00669   -0.01410   -0.02187
  3 Au    0.01666   -0.00168   -0.00232
  4 Pd   -0.01453   -0.02152    0.02248
  5 Pd    0.02054   -0.01021   -0.01476
  6 Pd   -0.00093   -0.00615    0.02307
  7 Pd   -0.01003   -0.01811    0.01697
  8 Pd   -0.00115    0.03315   -0.01380
  9 Pd   -0.01061   -0.00707    0.01175
 10 Au   -0.01189    0.01639   -0.03458
 11 Pd   -0.00437    0.00656   -0.04328
 12 Pd   -0.00727   -0.01977    0.05428
 13 Pd   -0.00181   -0.02144    0.03702
 14 Pd    0.02324   -0.00154   -0.02169
 15 Pd    0.00781   -0.01309   -0.00570
 16 Au   -0.01714   -0.01577   -0.00197
 17 Pd   -0.00962    0.02025    0.00272
 18 Pd   -0.02697   -0.01697   -0.00350
 19 Pd   -0.00769    0.02100   -0.03105
 20 Pd   -0.00664   -0.00463   -0.01271
 21 Pd    0.02958    0.00775   -0.02297
 22 Pd    0.02708   -0.01041   -0.01803
 23 Pd   -0.00243   -0.01398   -0.00381
 24 Pd    0.01703   -0.01722   -0.03909
 25 Au    0.01131    0.00135   -0.00335
 26 Pd    0.01407    0.01658    0.01225
 27 Pd   -0.02029    0.00407    0.00205
 28 Pd    0.02732    0.00442    0.00282
 29 Pd    0.00050   -0.00519    0.04555
 30 Au    0.00805    0.01100    0.01861
 31 Pd    0.00288   -0.00217    0.02365
 32 Pd   -0.04356    0.00972    0.02421
 33 Pd   -0.01753    0.02372    0.01564
 34 Pd   -0.00395    0.01017   -0.04429
 35 Pd   -0.02554    0.00235   -0.00748
 36 Pd    0.02976   -0.00441    0.03606
 37 Pd    0.03088    0.00255    0.02817
 38 Pd   -0.01382   -0.00152    0.02190
 39 Pd    0.00552    0.00450    0.00394
 40 Au   -0.01095   -0.00395   -0.01222
 41 Au    0.02532    0.01783   -0.01431
 42 Pd    0.00492    0.02429   -0.01766
 43 Pd   -0.02635    0.02342    0.01228
 44 Au   -0.00280    0.00315   -0.01258
 45 Au   -0.01043   -0.01189   -0.00235
 46 Pd   -0.00136    0.00412    0.00913
 47 Pd    0.00892   -0.00335    0.01113

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337741   -0.001439   10.082524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075490    2.177590   10.116700    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.628672    4.014369   10.716942    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.802913    1.797924   10.732476    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298608    3.683980   11.543258    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492913    1.476821   11.534647    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951896    3.308918   12.502434    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.188325    1.109910   12.494840    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.680200    2.930036   13.255461    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898455    0.728699   13.279416    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.383801    2.576077   14.043550    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.556941    0.371402   14.054060    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.089739    2.204470   14.933576    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.298706   -0.014789   14.944394    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770855    1.858227   15.715605    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563636    4.060346   15.732317    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.511762    1.460227   16.540463    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301352    3.652988   16.527359    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.214880    1.115571   17.458942    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.999115    3.263775   17.453816    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901641    0.742570   18.181352    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681634    2.923128   18.186263    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.553318    0.394402   18.962066    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383290    2.571798   18.946688    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.845987    4.388979   10.111362    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660581    6.598732    9.982486    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168567    8.412511   10.857679    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.411484    6.231211   10.824185    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832287    8.051402   11.553275    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.048873    5.870136   11.571529    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.545527    7.716342   12.483392    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.732337    5.500216   12.489191    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296751    7.317234   13.294377    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494863    5.129715   13.268619    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966543    6.968860   14.050963    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180687    4.780197   14.062151    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669248    6.578786   14.927570    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.883494    4.390340   14.916020    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358768    6.239455   15.739561    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151564    8.452769   15.726378    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084661    5.831987   16.528298    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.891350    8.044686   16.525669    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.779121    5.460084   17.468410    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575509    7.685151   17.468587    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.461806    5.130664   18.293587    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.261320    7.370030   18.313676    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184326    4.740693   18.941088    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973425    6.977895   18.960025    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:48:42  -138.117862  -3.11
iter:   2 05:50:03  -138.976367  -3.14  -2.77
iter:   3 05:51:30  -138.052401  -3.47  -2.27
iter:   4 05:53:02  -138.029919  -4.70  -3.03
iter:   5 05:54:26  -138.029437c -5.16  -3.44
iter:   6 05:55:51  -138.028749c -5.48  -3.51
iter:   7 05:57:16  -138.028555c -5.42  -3.60
iter:   8 05:58:40  -138.028548c -5.75  -3.80
iter:   9 06:00:04  -138.028562c -6.12  -3.94
iter:  10 06:01:32  -138.028303c -6.02  -4.05c
iter:  11 06:02:57  -138.028534c -6.52  -4.03c
iter:  12 06:04:18  -138.028276c -6.65  -4.11c
iter:  13 06:05:37  -138.028226c -6.88  -4.34c
iter:  14 06:06:57  -138.028178c -6.93  -4.49c
iter:  15 06:08:18  -138.028185c -7.26  -4.59c
iter:  16 06:09:37  -138.028186c -7.52c -4.64c

Converged after 16 iterations.

Dipole moment: (-152.336313, 2.584903, 0.046868) |e|*Ang

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

Kinetic:       -242.899431
Potential:      +38.457517
External:        +0.000000
XC:             +71.112866
Entropy (-ST):   -2.540838
Local:           -3.428719
--------------------------
Free energy:   -139.298605
Extrapolated:  -138.028186

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41352    1.49017
  0   358     -0.39102    1.40011
  0   359     -0.36455    1.28349
  0   360     -0.34515    1.19203

  1   357     -0.34159    1.17483
  1   358     -0.33082    1.12218
  1   359     -0.30610    0.99923
  1   360     -0.30175    0.97747


Fermi level: -0.30626

No gap

Forces in eV/Ang:
  0 Pd   -0.00489    0.00506   -0.01071
  1 Pd    0.00803   -0.00796    0.01472
  2 Au    0.00946   -0.00982   -0.00943
  3 Au    0.00749   -0.00842    0.00809
  4 Pd    0.00192   -0.00851    0.01415
  5 Pd    0.01014   -0.00154   -0.00761
  6 Pd   -0.00814   -0.00041    0.00277
  7 Pd    0.00998    0.00096   -0.00246
  8 Pd   -0.00970    0.00722    0.00654
  9 Pd   -0.01173    0.00446    0.01503
 10 Au    0.00292   -0.00215    0.00705
 11 Pd   -0.00458    0.00553   -0.01646
 12 Pd   -0.00127   -0.00444    0.00798
 13 Pd    0.00001   -0.00296    0.01064
 14 Pd   -0.00498    0.00234   -0.01944
 15 Pd    0.00481   -0.00719   -0.01135
 16 Au    0.00456    0.01767   -0.00322
 17 Pd   -0.00728   -0.00601    0.01806
 18 Pd   -0.01343   -0.00377   -0.00283
 19 Pd    0.00395    0.00147   -0.02669
 20 Pd    0.00006    0.00952   -0.01636
 21 Pd   -0.00465    0.00288   -0.01973
 22 Pd    0.01138   -0.00814   -0.00166
 23 Pd    0.00155   -0.00399   -0.00577
 24 Pd   -0.00034   -0.00266   -0.00933
 25 Au   -0.00171   -0.00095   -0.00619
 26 Pd    0.00611   -0.00572    0.01713
 27 Pd    0.01381   -0.00496    0.01234
 28 Pd    0.01236    0.00173    0.00228
 29 Pd   -0.00011   -0.01192    0.03024
 30 Au    0.00393    0.00567    0.00828
 31 Pd   -0.01506   -0.00576   -0.00105
 32 Pd   -0.00724    0.00555    0.01630
 33 Pd   -0.00655    0.01112    0.01753
 34 Pd   -0.00153    0.00028   -0.00044
 35 Pd    0.00177   -0.00299    0.01493
 36 Pd    0.00644    0.00172    0.00367
 37 Pd   -0.00196   -0.00068   -0.00459
 38 Pd   -0.00398    0.00257   -0.00076
 39 Pd    0.00772    0.00276   -0.00953
 40 Au    0.01003    0.00795   -0.00287
 41 Au   -0.02080   -0.00343   -0.00468
 42 Pd    0.00105    0.01341   -0.01860
 43 Pd   -0.00224    0.00313    0.01285
 44 Au   -0.00771   -0.00196   -0.00924
 45 Au   -0.00099    0.00099   -0.00747
 46 Pd    0.00051    0.00070    0.00599
 47 Pd    0.00612   -0.00082   -0.00821

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    39.918    39.917   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.693   132.693   1.1% |
Hamiltonian:                                28.936     0.116   0.0% |
 Atomic:                                     8.799     7.216   0.1% |
  XC Correction:                             1.583     1.583   0.0% |
 Calculate atomic Hamiltonians:             12.624    12.624   0.1% |
 Communicate:                                0.180     0.180   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.068     0.068   0.0% |
 XC 3D grid:                                 7.147     7.147   0.1% |
LCAO initialization:                       168.074     0.338   0.0% |
 LCAO eigensolver:                           6.630     0.003   0.0% |
  Calculate projections:                     0.052     0.052   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.205     0.205   0.0% |
  Orbital Layouts:                           0.437     0.437   0.0% |
  Potential matrix:                          5.839     5.839   0.0% |
  Sum over cells:                            0.055     0.055   0.0% |
 LCAO to grid:                             159.734   159.734   1.4% ||
 Set positions (LCAO WFS):                   1.372     0.319   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.740     0.740   0.0% |
  ST tci:                                    0.248     0.248   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.744     0.744   0.0% |
Redistribute:                                0.042     0.042   0.0% |
SCF-cycle:                               11283.609   262.948   2.2% ||
 Davidson:                                9598.174  1671.383  14.3% |-----|
  Apply H:                                1014.138   996.843   8.5% |--|
   HMM T:                                   17.295    17.295   0.1% |
  Subspace diag:                          1675.915     0.046   0.0% |
   calc_h_matrix:                         1274.701   270.797   2.3% ||
    Apply H:                              1003.904   986.146   8.4% |--|
     HMM T:                                 17.758    17.758   0.2% |
   diagonalize:                             33.430    33.430   0.3% |
   rotate_psi:                             367.739   367.739   3.1% ||
  calc. matrices:                         3702.996  1673.319  14.3% |-----|
   Apply H:                               2029.678  1995.187  17.0% |------|
    HMM T:                                  34.491    34.491   0.3% |
  diagonalize:                             827.517   827.517   7.1% |--|
  rotate_psi:                              706.223   706.223   6.0% |-|
 Density:                                  892.377     0.009   0.0% |
  Atomic density matrices:                   2.452     2.452   0.0% |
  Mix:                                     337.397   337.397   2.9% ||
  Multipole moments:                         0.150     0.150   0.0% |
  Pseudo density:                          552.369   552.360   4.7% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              491.598     2.533   0.0% |
  Atomic:                                   84.584    53.174   0.5% |
   XC Correction:                           31.410    31.410   0.3% |
  Calculate atomic Hamiltonians:           267.319   267.319   2.3% ||
  Communicate:                               0.569     0.569   0.0% |
  Poisson:                                   1.342     1.342   0.0% |
  XC 3D grid:                              135.251   135.251   1.2% |
 Orthonormalize:                            38.512     0.004   0.0% |
  calc_s_matrix:                             6.722     6.722   0.1% |
  inverse-cholesky:                          1.183     1.183   0.0% |
  projections:                              21.156    21.156   0.2% |
  rotate_psi_s:                              9.448     9.448   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      50.051    50.051   0.4% |
-------------------------------------------------------------------
Total:                                             11704.069 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 06:09:59 2023
