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

User:   lacmarco@node026.cluster
Date:   Thu Mar 23 11:57:36 2023
Arch:   x86_64
Pid:    53111
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: 222.21 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      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Au             
              Pd      Au     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 Au     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 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 12:01:13  -179.943206
iter:   2 12:02:27  -169.967979  -1.25  -1.20
iter:   3 12:03:42  -174.473651  -1.54  -1.26
iter:   4 12:04:57  -165.207844  -1.38  -1.24
iter:   5 12:06:10  -152.444872  -0.77  -1.30
iter:   6 12:07:21  -147.484907  -1.36  -1.58
iter:   7 12:08:35  -141.550306  -1.94  -1.76
iter:   8 12:10:23  -139.302051  -1.95  -1.83
iter:   9 12:11:58  -138.836026  -2.41  -1.95
iter:  10 12:13:32  -138.639067  -2.51  -2.04
iter:  11 12:15:03  -139.157877  -3.01  -2.15
iter:  12 12:16:17  -138.687217  -2.99  -2.12
iter:  13 12:17:24  -138.316719  -3.20  -2.20
iter:  14 12:18:30  -138.154640  -3.00  -2.34
iter:  15 12:19:41  -138.094217c -3.44  -2.56
iter:  16 12:20:50  -138.050972c -3.66  -2.59
iter:  17 12:22:01  -138.125930c -3.91  -2.75
iter:  18 12:23:12  -138.010509c -3.59  -2.64
iter:  19 12:24:23  -138.005607c -4.37  -3.02
iter:  20 12:25:33  -138.003146c -4.90  -3.14
iter:  21 12:26:58  -138.001319c -4.84  -3.19
iter:  22 12:28:29  -137.999674c -4.79  -3.33
iter:  23 12:29:55  -138.000345c -5.57  -3.49
iter:  24 12:31:10  -137.999637c -5.84  -3.54
iter:  25 12:32:23  -137.999324c -5.57  -3.57
iter:  26 12:33:33  -137.999422c -5.88  -3.75
iter:  27 12:34:44  -137.999487c -6.41  -3.84
iter:  28 12:35:56  -137.999345c -6.59  -3.87
iter:  29 12:37:07  -137.999674c -6.37  -3.92
iter:  30 12:38:18  -137.999494c -6.45  -3.99
iter:  31 12:39:29  -137.999484c -6.77  -3.97
iter:  32 12:40:41  -137.999473c -7.24  -4.15c
iter:  33 12:41:53  -137.999447c -7.10  -4.27c
iter:  34 12:43:04  -137.999357c -7.18  -4.39c
iter:  35 12:44:15  -137.999414c -7.58c -4.52c

Converged after 35 iterations.

Dipole moment: (-157.221198, -0.278890, -0.027003) |e|*Ang

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

Kinetic:       -237.602898
Potential:      +32.600322
External:        +0.000000
XC:             +71.730243
Entropy (-ST):   -2.637613
Local:           -3.408275
--------------------------
Free energy:   -139.318221
Extrapolated:  -137.999414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42436    1.51276
  0   358     -0.40919    1.45470
  0   359     -0.37417    1.30545
  0   360     -0.34937    1.18920

  1   357     -0.34582    1.17204
  1   358     -0.33437    1.11597
  1   359     -0.32340    1.06155
  1   360     -0.29516    0.92062


Fermi level: -0.31107

No gap

Forces in eV/Ang:
  0 Pd    0.12171    0.17160    0.23338
  1 Pd   -0.03126   -0.06386    0.45748
  2 Au    0.40911   -0.35610   -0.73303
  3 Au   -0.11222   -0.32773   -0.59085
  4 Pd    0.17901   -0.12268   -0.14385
  5 Pd    0.20891    0.00868   -0.25850
  6 Pd   -0.48367    0.01164    0.00483
  7 Pd    0.02419    0.19351   -0.02261
  8 Au    0.13722   -0.24589    0.57111
  9 Pd   -0.13906   -0.26281    0.23888
 10 Pd    0.17782   -0.01520    0.12465
 11 Pd   -0.04266   -0.04581    0.25131
 12 Pd    0.02310    0.08204   -0.22132
 13 Pd   -0.00448   -0.00980   -0.08477
 14 Pd   -0.10400    0.00934    0.09704
 15 Pd   -0.00192    0.09922    0.16118
 16 Pd   -0.00558    0.07134   -0.11015
 17 Pd   -0.00615    0.12165    0.01165
 18 Au    0.08316   -0.01597    0.58760
 19 Pd    0.13647    0.05511    0.17929
 20 Pd   -0.07925    0.12805   -0.11892
 21 Pd   -0.03544    0.13542   -0.19532
 22 Au    0.05290    0.10321    0.07031
 23 Pd   -0.08428    0.17056   -0.34936
 24 Pd   -0.18637   -0.02883    0.14400
 25 Au   -0.23772    0.18201   -0.53770
 26 Pd   -0.02203    0.04434    0.10076
 27 Au    0.62091   -0.09355   -0.49177
 28 Pd   -0.29491    0.11980   -0.28402
 29 Pd   -0.12749    0.01098   -0.18574
 30 Au    0.00402    0.56926    0.29031
 31 Au   -0.63484    0.14617    0.24076
 32 Pd    0.26456   -0.00215    0.27718
 33 Pd    0.41693   -0.09668    0.53145
 34 Pd   -0.12955    0.09008    0.19333
 35 Pd   -0.00960   -0.01491    0.10998
 36 Pd    0.02155    0.00056    0.22754
 37 Pd   -0.15324    0.02437    0.18864
 38 Pd   -0.03543    0.01134   -0.00591
 39 Pd    0.04237   -0.02387   -0.13632
 40 Pd   -0.03641   -0.13903   -0.09114
 41 Pd    0.05845   -0.04678   -0.27484
 42 Pd    0.15249   -0.16910    0.12088
 43 Pd    0.09122   -0.23067    0.13172
 44 Pd    0.05748   -0.03190   -0.17724
 45 Pd   -0.08197   -0.12037   -0.12291
 46 Pd   -0.09899    0.01107   -0.44980
 47 Au   -0.09404   -0.11579    0.06092

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293057    0.017160   10.023338    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072946    2.192259   10.045748    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629018    3.995239   10.746084    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.781699    1.799432   10.760302    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.298787    3.652140   11.624389    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.506591    1.466631   11.612923    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925298    3.299132   12.458643    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180898    1.118674   12.455899    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.704235    2.906937   13.334658    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881422    0.706600   13.301434    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.401075    2.563566   14.109398    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583841    0.361860   14.122064    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078382    2.206849   14.894187    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280438   -0.000980   14.907842    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782521    1.833138   15.745411    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587915    4.040772   15.751825    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485142    1.472898   16.544078    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280271    3.676574   16.556258    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186795    1.097726   17.433240    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987313    3.303478   17.392409    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.887403    0.745687   18.181974    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686970    2.945068   18.174335    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.593396    0.376762   19.020284    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374865    2.582142   18.978317    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.852621    4.394407   10.014400    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.642673    6.614137    9.946230    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176276    8.432573   10.829463    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.445384    6.220139   10.770210    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841767    8.073678   11.610371    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063323    5.864152   11.620199    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564439    7.752184   12.487190    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.705367    5.511229   12.482236    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.307342    7.328602   13.305265    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.527393    5.120503   13.330692    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960710    6.971384   14.116266    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177519    4.762240   14.107932    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668600    6.595991   14.939073    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855934    4.399727   14.935183    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379750    6.230628   15.735115    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182716    8.425752   15.722075    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.072431    5.849151   16.545979    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877104    8.057021   16.527609    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784100    5.479703   17.386568    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573159    7.672191   17.387652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491448    5.126982   18.176142    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272689    7.316780   18.181575    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.168580    4.764838   18.968273    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.964261    6.950797   19.019345    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:45:51  -152.589080  -1.25
iter:   2 12:46:53  -205.205136  -1.00  -1.70
iter:   3 12:47:56  -145.378671  -1.69  -1.35
iter:   4 12:48:56  -139.285228  -2.04  -1.90
iter:   5 12:49:55  -138.712105  -2.66  -2.28
iter:   6 12:50:59  -138.626764  -2.95  -2.41
iter:   7 12:52:04  -138.789326c -3.25  -2.46
iter:   8 12:53:14  -138.398251  -3.24  -2.37
iter:   9 12:54:34  -138.377498  -3.86  -2.79
iter:  10 12:55:56  -138.376047c -4.23  -2.88
iter:  11 12:57:21  -138.365644c -4.68  -2.94
iter:  12 12:58:45  -138.364026c -4.66  -3.04
iter:  13 13:00:10  -138.364543c -4.38  -3.13
iter:  14 13:01:41  -138.363861c -4.95  -3.27
iter:  15 13:03:09  -138.363521c -5.29  -3.38
iter:  16 13:04:31  -138.361584c -4.94  -3.43
iter:  17 13:05:52  -138.361082c -5.47  -3.70
iter:  18 13:07:14  -138.361283c -5.77  -3.75
iter:  19 13:08:37  -138.360599c -5.88  -3.77
iter:  20 13:10:02  -138.360763c -6.09  -3.94
iter:  21 13:11:26  -138.360387c -6.30  -3.90
iter:  22 13:12:51  -138.360394c -6.76  -4.12c
iter:  23 13:14:25  -138.360271c -6.80  -4.16c
iter:  24 13:15:50  -138.360368c -6.97  -4.30c
iter:  25 13:17:16  -138.360327c -6.91  -4.32c
iter:  26 13:18:41  -138.360409c -7.26  -4.47c
iter:  27 13:20:11  -138.360391c -7.34  -4.38c
iter:  28 13:21:34  -138.360419c -7.58c -4.61c

Converged after 28 iterations.

Dipole moment: (-162.037321, -0.755525, -0.010306) |e|*Ang

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

Kinetic:       -246.776432
Potential:      +40.197409
External:        +0.000000
XC:             +72.959735
Entropy (-ST):   -2.639774
Local:           -3.421244
--------------------------
Free energy:   -139.680305
Extrapolated:  -138.360419

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43329    1.50429
  0   358     -0.41253    1.42294
  0   359     -0.38587    1.30766
  0   360     -0.35862    1.17976

  1   357     -0.35107    1.14298
  1   358     -0.34607    1.11841
  1   359     -0.33384    1.05777
  1   360     -0.30806    0.92902


Fermi level: -0.32228

No gap

Forces in eV/Ang:
  0 Pd    0.07979   -0.00212    0.14581
  1 Pd   -0.03898   -0.03866    0.17093
  2 Au    0.02707    0.03136   -0.13555
  3 Au    0.07423    0.03253   -0.11253
  4 Pd   -0.05438    0.03106   -0.09372
  5 Pd   -0.08003    0.12741   -0.13263
  6 Pd    0.07061   -0.04178    0.05587
  7 Pd    0.04347    0.03179    0.09676
  8 Au   -0.03296    0.03804   -0.21932
  9 Pd    0.02013    0.02858   -0.01722
 10 Pd    0.10579   -0.04758    0.04183
 11 Pd   -0.05318   -0.03586    0.04991
 12 Pd   -0.02375   -0.01960    0.10960
 13 Pd    0.10581    0.08668    0.20705
 14 Pd   -0.12014   -0.01844    0.13251
 15 Pd   -0.00858    0.04427    0.09393
 16 Pd    0.07313   -0.03748   -0.02342
 17 Pd    0.07848   -0.06375   -0.09932
 18 Au    0.01646   -0.00550    0.21431
 19 Pd    0.02717    0.00265    0.11468
 20 Pd    0.05076   -0.02211   -0.06290
 21 Pd   -0.01477    0.02420   -0.06613
 22 Au   -0.03318    0.03621   -0.07659
 23 Pd   -0.10479    0.13370   -0.19646
 24 Pd   -0.01477   -0.04292    0.18288
 25 Au    0.02325    0.01584    0.06319
 26 Pd   -0.05813   -0.00396    0.08155
 27 Au   -0.06832   -0.03834   -0.15094
 28 Pd   -0.06175    0.03911   -0.14500
 29 Pd   -0.09160    0.04079   -0.10312
 30 Au   -0.01625   -0.22834   -0.13744
 31 Au    0.18733   -0.03052   -0.06088
 32 Pd   -0.01421   -0.06671   -0.00413
 33 Pd   -0.01799    0.04066   -0.12826
 34 Pd   -0.03601    0.01723    0.08009
 35 Pd    0.05026    0.01619    0.03397
 36 Pd    0.00984   -0.05055    0.03836
 37 Pd   -0.06267   -0.00721    0.10196
 38 Pd    0.02398    0.07689    0.03807
 39 Pd   -0.07959    0.05220    0.11516
 40 Pd    0.04595   -0.00876   -0.01635
 41 Pd    0.02816   -0.05882    0.08997
 42 Pd    0.00800   -0.00794    0.14705
 43 Pd    0.01148   -0.03554    0.10837
 44 Pd    0.00695    0.00670   -0.05501
 45 Pd    0.00356   -0.04622   -0.10422
 46 Pd   -0.05814   -0.00335   -0.24212
 47 Au   -0.02519    0.00830   -0.08497

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303293    0.019540   10.042211    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068373    2.187225   10.070661    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.638069    3.993136   10.720713    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.787803    1.797882   10.739507    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.295783    3.653546   11.612351    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.501343    1.480162   11.595055    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.925388    3.294915   12.464591    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.185836    1.124952   12.465732    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.702850    2.907209   13.320255    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.881430    0.705620   13.303246    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.414896    2.558332   14.115687    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577601    0.357394   14.131123    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076235    2.206033   14.902356    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291497    0.007988   14.928330    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768310    1.831340   15.760817    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586984    4.046932   15.764146    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492748    1.470038   16.539945    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288431    3.671714   16.545990    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189786    1.096905   17.464688    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.992240    3.304592   17.407188    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891539    0.745304   18.173556    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684878    2.949667   18.164418    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.590710    0.382135   19.013296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362567    2.598788   18.952358    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.848242    4.389457   10.035815    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641512    6.618562    9.944721    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.169828    8.432830   10.839567    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.447616    6.214689   10.746879    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.830801    8.079608   11.590815    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.051757    5.868608   11.606539    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.562791    7.736805   12.477139    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.715439    5.510236   12.479485    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.309859    7.321554   13.309034    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.531824    5.123312   13.325264    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954958    6.974563   14.127620    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.182659    4.763716   14.113172    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.669962    6.590684   14.946558    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.847020    4.399339   14.948767    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381735    6.238885   15.739030    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174989    8.430880   15.732118    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076711    5.846120   16.542877    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880952    8.050125   16.532903    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787254    5.476303   17.403866    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575751    7.664955   17.401046    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493051    5.127202   18.167669    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271820    7.310094   18.168752    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160964    4.764654   18.935990    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.960186    6.949913   19.011333    ( 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 13:23:31  -141.157717  -2.10
iter:   2 13:24:45  -161.250922  -1.59  -2.03
iter:   3 13:26:02  -140.520176  -2.17  -1.62
iter:   4 13:27:21  -138.622079  -2.69  -2.20
iter:   5 13:28:36  -138.476775  -3.37  -2.68
iter:   6 13:29:47  -138.453205c -3.69  -2.89
iter:   7 13:30:53  -138.449399c -4.59  -3.02
iter:   8 13:31:55  -138.443794c -4.30  -3.07
iter:   9 13:33:07  -138.442937c -4.87  -3.23
iter:  10 13:34:18  -138.440450c -5.14  -3.25
iter:  11 13:35:32  -138.439819c -5.51  -3.41
iter:  12 13:36:46  -138.439070c -5.17  -3.47
iter:  13 13:37:59  -138.438931c -5.69  -3.63
iter:  14 13:39:13  -138.439201c -5.87  -3.75
iter:  15 13:40:26  -138.438874c -6.08  -3.65
iter:  16 13:41:39  -138.438684c -6.03  -3.87
iter:  17 13:42:52  -138.438380c -5.86  -3.86
iter:  18 13:44:05  -138.438361c -6.62  -4.20c
iter:  19 13:45:09  -138.438382c -6.92  -4.29c
iter:  20 13:46:11  -138.438373c -7.28  -4.46c
iter:  21 13:47:17  -138.438425c -7.34  -4.50c
iter:  22 13:48:22  -138.438451c -7.41c -4.63c

Converged after 22 iterations.

Dipole moment: (-162.478562, -1.588966, -0.004676) |e|*Ang

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

Kinetic:       -247.092790
Potential:      +40.395801
External:        +0.000000
XC:             +72.992352
Entropy (-ST):   -2.631363
Local:           -3.418132
--------------------------
Free energy:   -139.754132
Extrapolated:  -138.438451

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43785    1.50262
  0   358     -0.41499    1.41241
  0   359     -0.39240    1.31453
  0   360     -0.36398    1.18147

  1   357     -0.35896    1.15708
  1   358     -0.34914    1.10883
  1   359     -0.33955    1.06123
  1   360     -0.31162    0.92182


Fermi level: -0.32729

No gap

Forces in eV/Ang:
  0 Pd    0.03479   -0.00519    0.07942
  1 Pd   -0.01538   -0.01580    0.06173
  2 Au   -0.01379    0.06599   -0.11886
  3 Au    0.03992    0.03293   -0.06982
  4 Pd   -0.03773    0.04125   -0.02486
  5 Pd   -0.01885   -0.00449   -0.01821
  6 Pd    0.08837    0.02404    0.09617
  7 Pd   -0.06487   -0.06427    0.14102
  8 Au    0.01124    0.02693   -0.04942
  9 Pd    0.04262    0.04572   -0.00740
 10 Pd   -0.04874   -0.00198   -0.04428
 11 Pd    0.02528   -0.00948   -0.04846
 12 Pd    0.02231   -0.01630    0.12268
 13 Pd    0.00393   -0.01452    0.04174
 14 Pd    0.00850    0.01565   -0.04212
 15 Pd   -0.00847   -0.03121   -0.08292
 16 Pd    0.01426   -0.03944   -0.03415
 17 Pd    0.04623   -0.04670   -0.11961
 18 Au    0.00145    0.01128    0.16202
 19 Pd   -0.00735   -0.00949    0.09546
 20 Pd    0.03784   -0.03923    0.03048
 21 Pd   -0.00960   -0.01218    0.00375
 22 Au   -0.02151    0.03599   -0.05686
 23 Pd   -0.09380    0.09028   -0.09066
 24 Pd   -0.00331   -0.01936    0.10455
 25 Au    0.01311   -0.00499    0.03566
 26 Pd   -0.03028   -0.00331    0.05101
 27 Au   -0.08359   -0.02559   -0.11816
 28 Pd    0.00641   -0.01857   -0.03979
 29 Pd    0.01491    0.00526   -0.01048
 30 Au   -0.01202   -0.02010    0.03249
 31 Au    0.04696    0.00174    0.02149
 32 Pd   -0.06840   -0.01894   -0.02360
 33 Pd   -0.02015   -0.02750   -0.08910
 34 Pd    0.03633   -0.01696   -0.04023
 35 Pd    0.01671    0.00709   -0.04439
 36 Pd    0.01473   -0.01046   -0.00477
 37 Pd    0.04933   -0.02233    0.00040
 38 Pd    0.01378    0.00477   -0.02978
 39 Pd   -0.02169    0.02763    0.05612
 40 Pd    0.04091    0.02625   -0.02324
 41 Pd    0.02675   -0.03288    0.06406
 42 Pd   -0.01748    0.02652    0.10870
 43 Pd   -0.01535    0.00770    0.07901
 44 Pd   -0.00851    0.02884   -0.01554
 45 Pd    0.01973   -0.00748   -0.02253
 46 Pd   -0.03376   -0.00365   -0.10645
 47 Au   -0.02153    0.01367   -0.04441

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.314089    0.021175   10.064500    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063758    2.182082   10.094739    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.643258    3.999371   10.685590    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.795680    1.799581   10.714981    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290149    3.659447   11.602083    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.497808    1.485576   11.582287    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.934979    3.296771   12.481849    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178400    1.119546   12.491296    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705025    2.909459   13.310885    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886787    0.710025   13.304828    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.415079    2.555580   14.112770    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578314    0.353607   14.129811    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078842    2.203850   14.922824    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296982    0.009704   14.943106    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762443    1.832985   15.762067    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585271    4.045734   15.758351    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.498252    1.463356   16.532056    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299020    3.663441   16.523389    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.191998    1.098121   17.507903    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994404    3.304088   17.429655    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898485    0.740206   18.173480    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682211    2.950944   18.159021    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586674    0.390800   19.002128    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.342210    2.621233   18.924291    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.844311    4.384090   10.062335    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.641096    6.621221    9.945185    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162195    8.432794   10.852594    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.440872    6.207642   10.714685    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824549    8.080386   11.573823    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047853    5.871476   11.597393    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.560269    7.731426   12.479888    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.722002    5.511217   12.483427    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.302717    7.315528   13.309337    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.534053    5.119631   13.313565    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.956872    6.974124   14.128116    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.187403    4.765330   14.109653    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672971    6.586740   14.950975    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.849308    4.395976   14.956374    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384426    6.243376   15.736214    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168598    8.437159   15.744012    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084526    5.847644   16.537252    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887181    8.041702   16.542784    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.787221    5.477465   17.428996    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575303    7.661068   17.420026    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492931    5.131417   18.160134    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273772    7.305029   18.158651    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.151672    4.764107   18.901916    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.954364    6.950672   19.001520    ( 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 13:50:07  -139.864503  -2.18
iter:   2 13:51:18  -153.304042  -1.85  -2.17
iter:   3 13:52:29  -139.555483  -2.35  -1.71
iter:   4 13:53:40  -138.572122  -2.98  -2.32
iter:   5 13:54:47  -138.509329  -3.64  -2.84
iter:   6 13:56:17  -138.499427c -4.18  -3.02
iter:   7 13:57:11  -138.495395c -4.57  -3.11
iter:   8 13:58:11  -138.492408c -4.58  -3.22
iter:   9 13:59:12  -138.491919c -5.13  -3.40
iter:  10 14:00:14  -138.491673c -5.18  -3.53
iter:  11 14:01:17  -138.494360c -5.35  -3.57
iter:  12 14:02:13  -138.491203c -5.45  -3.47
iter:  13 14:03:18  -138.491008c -6.06  -3.71
iter:  14 14:04:23  -138.490772c -6.04  -3.77
iter:  15 14:05:25  -138.490639c -6.11  -3.93
iter:  16 14:06:28  -138.490510c -6.47  -4.12c
iter:  17 14:07:24  -138.490689c -6.36  -4.23c
iter:  18 14:08:40  -138.490469c -6.84  -4.05c
iter:  19 14:09:57  -138.490442c -7.04  -4.29c
iter:  20 14:11:14  -138.490461c -7.29  -4.43c
iter:  21 14:12:38  -138.490490c -7.34  -4.48c
iter:  22 14:13:55  -138.490496c -7.52c -4.64c

Converged after 22 iterations.

Dipole moment: (-162.653823, -2.090633, -0.002258) |e|*Ang

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

Kinetic:       -247.105802
Potential:      +40.332984
External:        +0.000000
XC:             +72.989467
Entropy (-ST):   -2.617833
Local:           -3.398229
--------------------------
Free energy:   -139.799413
Extrapolated:  -138.490496

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44392    1.49762
  0   358     -0.41989    1.40195
  0   359     -0.40047    1.31754
  0   360     -0.37263    1.18744

  1   357     -0.36753    1.16274
  1   358     -0.35565    1.10441
  1   359     -0.34649    1.05892
  1   360     -0.31650    0.90930


Fermi level: -0.33469

No gap

Forces in eV/Ang:
  0 Pd   -0.01291   -0.00331    0.01956
  1 Pd    0.00907    0.00300    0.05531
  2 Au   -0.03919    0.00312   -0.05831
  3 Au    0.00957    0.00256    0.00213
  4 Pd    0.01584   -0.00032    0.01910
  5 Pd   -0.00666   -0.01836    0.01502
  6 Pd    0.00117   -0.02635    0.06144
  7 Pd   -0.01598    0.00544    0.09256
  8 Au    0.02977   -0.00175   -0.04867
  9 Pd    0.01133    0.01251   -0.00964
 10 Pd   -0.05522    0.01041   -0.06559
 11 Pd    0.01663    0.00243   -0.04939
 12 Pd    0.01645   -0.01674    0.06234
 13 Pd   -0.03234   -0.03671    0.03563
 14 Pd    0.07383   -0.01428   -0.05597
 15 Pd    0.01069   -0.02419   -0.05626
 16 Pd   -0.01105   -0.02187   -0.03632
 17 Pd   -0.01512   -0.00642   -0.07355
 18 Au   -0.02182    0.00429    0.07795
 19 Pd    0.00690   -0.01766    0.03672
 20 Pd    0.00156   -0.00464    0.05258
 21 Pd   -0.02590   -0.00457    0.00340
 22 Au    0.00544    0.02629    0.00526
 23 Pd   -0.04957    0.03865   -0.00210
 24 Pd   -0.00424    0.00050    0.02016
 25 Au   -0.01027    0.00410    0.02357
 26 Pd    0.00860    0.00463    0.04106
 27 Au   -0.01120    0.01209   -0.03804
 28 Pd    0.02974   -0.01971    0.01387
 29 Pd    0.00186   -0.00445    0.03178
 30 Au   -0.01987    0.01621    0.05384
 31 Au    0.00886    0.02509    0.03020
 32 Pd   -0.02087    0.00785   -0.02601
 33 Pd   -0.01421   -0.02119   -0.06474
 34 Pd    0.01740    0.01295   -0.05545
 35 Pd    0.00244   -0.00539   -0.06392
 36 Pd    0.01424    0.00223    0.02081
 37 Pd    0.06010   -0.00018    0.01465
 38 Pd   -0.00186   -0.05398   -0.04498
 39 Pd    0.03720    0.00017   -0.02361
 40 Pd    0.02480    0.01497   -0.06451
 41 Pd    0.01155    0.01082   -0.04687
 42 Pd   -0.00005   -0.00140    0.01939
 43 Pd    0.00341    0.02955    0.02418
 44 Pd   -0.03059    0.03315   -0.04231
 45 Pd    0.00286    0.02597    0.03067
 46 Pd   -0.01775   -0.00349    0.01232
 47 Au   -0.01745    0.00220    0.03608

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317508    0.021764   10.077569    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.062763    2.179968   10.114831    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.641349    4.000798   10.661938    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.800451    1.799878   10.703782    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290306    3.661216   11.599254    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494830    1.487515   11.576830    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937454    3.292566   12.496443    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.175334    1.120432   12.513355    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709555    2.909747   13.298497    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889733    0.712602   13.304409    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.410576    2.555121   14.104228    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.579399    0.351907   14.124680    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.081371    2.200759   14.938790    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296387    0.007017   14.956698    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768034    1.830987   15.758064    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586118    4.043460   15.751777    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499879    1.457883   16.523843    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301533    3.659301   16.504693    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190218    1.098852   17.537787    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997147    3.301739   17.444233    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901443    0.738184   18.178908    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677349    2.951754   18.155712    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585791    0.398079   18.998367    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326984    2.636503   18.910492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.841584    4.381600   10.077141    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.639154    6.623602    9.948040    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159916    8.433520   10.864195    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.438325    6.206205   10.695254    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.824455    8.079221   11.566695    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.044372    5.872629   11.596260    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.556419    7.729043   12.486055    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.726993    5.514866   12.488217    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298593    7.313435   13.306733    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.533844    5.116265   13.300337    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958454    6.976614   14.123102    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.190171    4.765322   14.100940    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.676099    6.584800   14.956909    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856291    4.394990   14.963657    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385309    6.238821   15.730007    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170427    8.439999   15.746038    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091054    5.849400   16.525892    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891363    8.039414   16.539832    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788002    5.476710   17.442371    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576307    7.662456   17.431573    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488967    5.137250   18.150137    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274451    7.305780   18.157333    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144923    4.763433   18.887079    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.949385    6.950925   19.002237    ( 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 14:15:50  -138.571022  -2.54
iter:   2 14:17:07  -138.782237  -3.25  -2.85
iter:   3 14:18:26  -138.558906c -3.62  -2.54
iter:   4 14:19:46  -138.518518c -4.20  -2.87
iter:   5 14:21:05  -138.514045c -4.63  -3.20
iter:   6 14:22:25  -138.512954c -4.87  -3.32
iter:   7 14:23:45  -138.512126c -4.91  -3.41
iter:   8 14:25:03  -138.511983c -5.19  -3.60
iter:   9 14:26:21  -138.513070c -5.48  -3.73
iter:  10 14:27:38  -138.511786c -5.56  -3.57
iter:  11 14:29:01  -138.511485c -6.00  -3.89
iter:  12 14:30:20  -138.511481c -6.08  -3.94
iter:  13 14:31:38  -138.511339c -6.26  -4.08c
iter:  14 14:32:56  -138.511315c -6.48  -4.25c
iter:  15 14:34:15  -138.511255c -6.58  -4.37c
iter:  16 14:35:33  -138.511300c -7.02  -4.36c
iter:  17 14:36:45  -138.511257c -7.19  -4.42c
iter:  18 14:38:04  -138.511281c -7.45c -4.57c

Converged after 18 iterations.

Dipole moment: (-162.800697, -2.083526, -0.002323) |e|*Ang

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

Kinetic:       -246.923555
Potential:      +40.130381
External:        +0.000000
XC:             +72.980982
Entropy (-ST):   -2.609961
Local:           -3.394109
--------------------------
Free energy:   -139.816262
Extrapolated:  -138.511281

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44743    1.49556
  0   358     -0.42243    1.39560
  0   359     -0.40461    1.31790
  0   360     -0.37794    1.19348

  1   357     -0.37196    1.16455
  1   358     -0.35925    1.10216
  1   359     -0.34949    1.05367
  1   360     -0.31899    0.90150


Fermi level: -0.33875

No gap

Forces in eV/Ang:
  0 Pd   -0.02359    0.00851    0.01576
  1 Pd    0.01153    0.00262    0.03170
  2 Au   -0.00550   -0.01117   -0.01835
  3 Au   -0.01020   -0.01697    0.02886
  4 Pd   -0.00798   -0.00404    0.01315
  5 Pd    0.02448   -0.01952    0.01051
  6 Pd    0.00406   -0.00463    0.03938
  7 Pd   -0.01695   -0.00945    0.04074
  8 Au    0.00355    0.00207   -0.02281
  9 Pd    0.00486    0.00117   -0.00289
 10 Pd   -0.02559    0.00612   -0.03437
 11 Pd    0.01074    0.00623   -0.04077
 12 Pd    0.00867   -0.01064    0.04162
 13 Pd   -0.01201   -0.02932    0.01950
 14 Pd    0.06280   -0.00761   -0.03692
 15 Pd    0.00864   -0.02515   -0.04255
 16 Pd   -0.01086    0.00924   -0.00496
 17 Pd   -0.02322    0.00702   -0.00517
 18 Au   -0.02129    0.01525    0.01564
 19 Pd   -0.01084   -0.01018   -0.00842
 20 Pd   -0.00545   -0.00032    0.01738
 21 Pd   -0.01584   -0.00676   -0.01370
 22 Au    0.00489    0.00492    0.00798
 23 Pd   -0.01853    0.01209    0.01373
 24 Pd   -0.01159    0.01035    0.00066
 25 Au   -0.00945   -0.00006    0.01331
 26 Pd    0.01334    0.00862    0.02710
 27 Au    0.01037    0.00522    0.01233
 28 Pd    0.01869   -0.00502    0.03350
 29 Pd    0.01093   -0.01651    0.03816
 30 Au    0.02050    0.04447    0.03987
 31 Au   -0.03239   -0.01046    0.02179
 32 Pd   -0.01500    0.01424   -0.00478
 33 Pd   -0.00016   -0.00659   -0.04879
 34 Pd    0.00953    0.00920   -0.04992
 35 Pd    0.00163   -0.01315   -0.03587
 36 Pd    0.01277    0.00082    0.02725
 37 Pd    0.04221   -0.01000   -0.00035
 38 Pd    0.00888   -0.03738   -0.03412
 39 Pd    0.01842   -0.01041   -0.01631
 40 Pd   -0.00479    0.00260   -0.01515
 41 Pd   -0.00130    0.01435   -0.02145
 42 Pd   -0.01200    0.01307   -0.01879
 43 Pd   -0.00213    0.02887   -0.00122
 44 Pd   -0.01611    0.02433   -0.04489
 45 Pd    0.00908    0.01368    0.00950
 46 Pd   -0.00896    0.00657    0.01254
 47 Au   -0.00475    0.00026    0.01684

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316446    0.023300   10.086451    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.063510    2.179042   10.128510    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.640682    4.000097   10.649101    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801498    1.797807   10.702289    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288284    3.661724   11.598770    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496577    1.486946   11.574594    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939919    3.290280   12.507885    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.172135    1.119459   12.527961    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.711089    2.910635   13.288685    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891736    0.713974   13.303792    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.406843    2.555195   14.097118    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580680    0.351737   14.117773    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083210    2.197988   14.951690    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295968    0.003019   14.966591    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.777213    1.829146   15.753130    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587462    4.039580   15.744505    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499856    1.456989   16.520127    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300211    3.658067   16.496445    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186867    1.101320   17.553253    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996763    3.299587   17.449537    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.902373    0.737101   18.182216    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.673311    2.951363   18.151628    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585698    0.401720   18.997078    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317718    2.645293   18.904893    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.838676    4.381671   10.084875    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.637396    6.624626    9.951465    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.160204    8.434974   10.873111    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.438194    6.205763   10.688197    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826095    8.078694   11.567074    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043700    5.871117   11.599912    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558094    7.732152   12.492269    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.725952    5.514038   12.492320    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294771    7.313886   13.305335    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.533764    5.114637   13.287400    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.959932    6.978899   14.115297    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.192017    4.763623   14.093429    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679147    6.583581   14.963375    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863847    4.392983   14.967287    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387289    6.233112   15.723507    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172436    8.440157   15.746083    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093073    5.850203   16.519970    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892986    8.039798   16.537280    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786567    5.478361   17.446291    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576414    7.666479   17.436854    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485548    5.142783   18.139567    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.276109    7.307201   18.156610    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.140532    4.764163   18.880150    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.946681    6.951137   19.003479    ( 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 14:39:46  -138.660657  -2.82
iter:   2 14:40:54  -140.098733  -2.90  -2.66
iter:   3 14:42:03  -138.529524  -3.29  -2.16
iter:   4 14:43:13  -138.522164  -4.40  -3.17
iter:   5 14:44:25  -138.521748c -4.84  -3.36
iter:   6 14:45:35  -138.520553c -5.18  -3.40
iter:   7 14:46:44  -138.520032c -5.17  -3.51
iter:   8 14:47:51  -138.520073c -5.39  -3.69
iter:   9 14:49:02  -138.520242c -5.80  -3.82
iter:  10 14:50:13  -138.519648c -5.83  -3.80
iter:  11 14:51:24  -138.519465c -6.02  -4.05c
iter:  12 14:52:36  -138.519436c -6.36  -4.16c
iter:  13 14:53:46  -138.519326c -6.63  -4.20c
iter:  14 14:54:57  -138.519352c -6.87  -4.37c
iter:  15 14:56:08  -138.519349c -7.04  -4.44c
iter:  16 14:57:18  -138.519374c -7.03  -4.55c
iter:  17 14:58:29  -138.519399c -7.37  -4.52c
iter:  18 14:59:41  -138.519403c -7.76c -4.77c

Converged after 18 iterations.

Dipole moment: (-162.975640, -1.895812, -0.001949) |e|*Ang

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

Kinetic:       -246.479155
Potential:      +39.755905
External:        +0.000000
XC:             +72.900522
Entropy (-ST):   -2.605584
Local:           -3.393883
--------------------------
Free energy:   -139.822195
Extrapolated:  -138.519403

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.45020    1.49527
  0   358     -0.42475    1.39339
  0   359     -0.40731    1.31723
  0   360     -0.38169    1.19783

  1   357     -0.37476    1.16434
  1   358     -0.36201    1.10174
  1   359     -0.35182    1.05111
  1   360     -0.32089    0.89685


Fermi level: -0.34159

No gap

Forces in eV/Ang:
  0 Pd   -0.00728    0.00372   -0.00230
  1 Pd    0.00787    0.00071    0.01738
  2 Au    0.00079   -0.01612   -0.01051
  3 Au   -0.00669   -0.00946    0.01899
  4 Pd    0.00753   -0.01188   -0.00709
  5 Pd    0.01462   -0.00553   -0.00770
  6 Pd   -0.01414   -0.01126    0.00658
  7 Pd    0.01416    0.00567    0.00580
  8 Au    0.00077   -0.00135   -0.00501
  9 Pd   -0.01154    0.00209    0.01849
 10 Pd    0.00093   -0.00140    0.00857
 11 Pd    0.01119    0.00896   -0.00573
 12 Pd    0.00395   -0.00664    0.00941
 13 Pd   -0.00037   -0.00390    0.01064
 14 Pd    0.01525   -0.01166   -0.01965
 15 Pd    0.00927   -0.00981   -0.03028
 16 Pd   -0.00055    0.01173    0.00062
 17 Pd   -0.01328    0.00896    0.01834
 18 Au   -0.00407    0.00935   -0.01019
 19 Pd   -0.01151   -0.00400   -0.02753
 20 Pd   -0.01676    0.00620   -0.00696
 21 Pd   -0.01067    0.00552   -0.01071
 22 Au   -0.00095   -0.00397    0.01429
 23 Pd   -0.00383    0.00875    0.02247
 24 Pd   -0.01206    0.00280   -0.01313
 25 Au   -0.00565    0.00102    0.01008
 26 Pd    0.00102   -0.00585   -0.00108
 27 Au    0.02001    0.01160    0.01878
 28 Pd    0.01876   -0.00821    0.01452
 29 Pd   -0.00095   -0.01161    0.01218
 30 Au    0.00715   -0.00035    0.02024
 31 Au   -0.00704    0.00522    0.00887
 32 Pd    0.00601    0.00611    0.01301
 33 Pd   -0.00638    0.01028   -0.01145
 34 Pd   -0.00297   -0.00336   -0.00119
 35 Pd    0.00084   -0.01005    0.00780
 36 Pd    0.00534   -0.00050   -0.00533
 37 Pd    0.00115   -0.00407    0.00128
 38 Pd    0.01369   -0.01175   -0.02133
 39 Pd    0.01032   -0.00989   -0.00851
 40 Pd   -0.00737   -0.00504   -0.00801
 41 Pd   -0.01158    0.00951   -0.01470
 42 Pd   -0.01338    0.00549   -0.02948
 43 Pd    0.00638    0.01752   -0.00847
 44 Pd   -0.00628    0.01045   -0.02345
 45 Pd   -0.00249    0.01336   -0.00606
 46 Pd   -0.00932    0.00889    0.01257
 47 Au    0.00216   -0.00010    0.00651

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.466    28.466   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.108   133.108   1.2% |
Hamiltonian:                                18.409     0.091   0.0% |
 Atomic:                                     3.074     1.927   0.0% |
  XC Correction:                             1.148     1.148   0.0% |
 Calculate atomic Hamiltonians:             10.489    10.489   0.1% |
 Communicate:                                0.009     0.009   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 4.693     4.693   0.0% |
LCAO initialization:                       119.950     0.340   0.0% |
 LCAO eigensolver:                           6.838     0.003   0.0% |
  Calculate projections:                     0.070     0.070   0.0% |
  DenseAtomicCorrection:                     0.035     0.035   0.0% |
  Distribute overlap matrix:                 0.405     0.405   0.0% |
  Orbital Layouts:                           0.540     0.540   0.0% |
  Potential matrix:                          5.733     5.733   0.1% |
  Sum over cells:                            0.052     0.052   0.0% |
 LCAO to grid:                             111.405   111.405   1.0% |
 Set positions (LCAO WFS):                   1.367     0.316   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.741     0.741   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.063     0.063   0.0% |
PWDescriptor:                                0.568     0.568   0.0% |
Redistribute:                                0.035     0.035   0.0% |
SCF-cycle:                               10598.612   956.060   8.7% |--|
 Davidson:                                8303.652  1551.093  14.2% |-----|
  Apply H:                                 872.237   858.192   7.8% |--|
   HMM T:                                   14.045    14.045   0.1% |
  Subspace diag:                          1421.125     0.037   0.0% |
   calc_h_matrix:                         1064.243   221.180   2.0% ||
    Apply H:                               843.063   828.507   7.6% |--|
     HMM T:                                 14.556    14.556   0.1% |
   diagonalize:                             39.411    39.411   0.4% |
   rotate_psi:                             317.434   317.434   2.9% ||
  calc. matrices:                         3163.055  1435.856  13.1% |----|
   Apply H:                               1727.198  1698.967  15.5% |-----|
    HMM T:                                  28.232    28.232   0.3% |
  diagonalize:                             681.044   681.044   6.2% |-|
  rotate_psi:                              615.098   615.098   5.6% |-|
 Density:                                  837.049     0.007   0.0% |
  Atomic density matrices:                   2.971     2.971   0.0% |
  Mix:                                     313.361   313.361   2.9% ||
  Multipole moments:                         0.113     0.113   0.0% |
  Pseudo density:                          520.598   520.591   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              476.203     2.055   0.0% |
  Atomic:                                  102.368    74.195   0.7% |
   XC Correction:                           28.173    28.173   0.3% |
  Calculate atomic Hamiltonians:           249.418   249.418   2.3% ||
  Communicate:                               0.913     0.913   0.0% |
  Poisson:                                   1.124     1.124   0.0% |
  XC 3D grid:                              120.325   120.325   1.1% |
 Orthonormalize:                            25.649     0.003   0.0% |
  calc_s_matrix:                             4.646     4.646   0.0% |
  inverse-cholesky:                          0.382     0.382   0.0% |
  projections:                              14.044    14.044   0.1% |
  rotate_psi_s:                              6.573     6.573   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      45.523    45.523   0.4% |
-------------------------------------------------------------------
Total:                                             10944.673 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 15:00:00 2023
