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

User:   lacmarco@node046.cluster
Date:   Thu Mar 23 01:25:52 2023
Arch:   x86_64
Pid:    73909
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -10760468.648328

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 41564, 41666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 42*54*135 grid
  Fine grid: 84*108*270 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 84*108*270 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.76 MiB
  Calculator: 689.54 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     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 Au     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 Au     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 Au     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:29:48  -176.570140
iter:   2 01:31:07  -164.907609  -1.32  -1.21
iter:   3 01:32:27  -165.702019  -1.46  -1.27
iter:   4 01:33:48  -186.710972  -0.88  -1.28
iter:   5 01:34:50  -159.974799  -0.68  -1.28
iter:   6 01:35:58  -145.230843  -1.74  -1.70
iter:   7 01:36:58  -139.347700  -1.68  -1.79
iter:   8 01:37:59  -139.555493  -2.46  -1.82
iter:   9 01:39:00  -139.004015  -2.12  -1.89
iter:  10 01:40:26  -137.104110  -2.47  -1.98
iter:  11 01:41:52  -136.940898  -2.66  -2.12
iter:  12 01:43:18  -136.961465c -3.20  -2.18
iter:  13 01:44:44  -136.727640c -3.17  -2.23
iter:  14 01:46:10  -136.703567c -3.01  -2.33
iter:  15 01:47:37  -136.736739c -3.48  -2.47
iter:  16 01:49:03  -136.653497c -4.09  -2.47
iter:  17 01:50:29  -136.633002c -3.71  -2.62
iter:  18 01:51:54  -136.624749c -3.83  -2.71
iter:  19 01:53:21  -136.617610c -4.01  -2.85
iter:  20 01:54:47  -136.612835c -4.46  -2.98
iter:  21 01:56:10  -136.612018c -4.79  -3.24
iter:  22 01:57:26  -136.615891c -5.18  -3.40
iter:  23 01:58:46  -136.611040c -5.35  -3.34
iter:  24 02:00:04  -136.610463c -5.52  -3.54
iter:  25 02:01:24  -136.610482c -6.14  -3.79
iter:  26 02:02:44  -136.610471c -6.22  -3.84
iter:  27 02:04:02  -136.610507c -6.59  -3.86
iter:  28 02:05:22  -136.610947c -6.31  -3.95
iter:  29 02:06:41  -136.610590c -6.55  -3.91
iter:  30 02:08:02  -136.610603c -6.75  -3.91
iter:  31 02:09:21  -136.610623c -6.98  -4.18c
iter:  32 02:10:42  -136.610619c -7.03  -4.34c
iter:  33 02:12:01  -136.610647c -7.27  -4.38c
iter:  34 02:13:21  -136.610684c -7.67c -4.59c

Converged after 34 iterations.

Dipole moment: (-158.271205, -1.415007, 0.008439) |e|*Ang

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

Kinetic:       -218.581712
Potential:      +22.459995
External:        +0.000000
XC:             +64.046100
Entropy (-ST):   -2.555340
Local:           -3.257397
--------------------------
Free energy:   -137.888355
Extrapolated:  -136.610684

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38304    1.49643
  0   355     -0.37389    1.46119
  0   356     -0.33909    1.31388
  0   357     -0.33463    1.29362

  1   354     -0.32905    1.26793
  1   355     -0.31479    1.20055
  1   356     -0.29802    1.11890
  1   357     -0.28939    1.07616


Fermi level: -0.27413

No gap

Forces in eV/Ang:
  0 Pd    0.10297   -0.02610    0.12279
  1 Pd    0.21156   -0.03759    0.19700
  2 Pd   -0.09251   -0.11575    0.07698
  3 Pd    0.03576    0.09239    0.00195
  4 Au   -0.19196    0.16327   -0.89365
  5 Pd   -0.34151    0.13671   -0.32772
  6 Pd    0.25203    0.23985   -0.19289
  7 Au   -0.04167    0.02073   -0.14320
  8 Pd    0.14081    0.10098   -0.30278
  9 Au    0.19195   -0.16639   -0.14680
 10 Pd   -0.11819   -0.12197    0.07357
 11 Pd    0.09082   -0.12941   -0.04210
 12 Pd   -0.19391   -0.04670    0.04477
 13 Pd    0.09852   -0.08774    0.17460
 14 Au   -0.18028   -0.15835    0.01996
 15 Au    0.05009    0.42824   -0.06209
 16 Au    0.35308   -0.28131    0.27935
 17 Pd    0.06582   -0.05698    0.07622
 18 Pd    0.07799   -0.21564    0.27180
 19 Au    0.02190   -0.03590    0.67275
 20 Pd    0.00498   -0.24153    0.09056
 21 Pd    0.07883    0.04239    0.30562
 22 Pd   -0.12112   -0.04081   -0.31523
 23 Pd   -0.06904    0.01425   -0.23939
 24 Pd    0.01939   -0.10765    0.41149
 25 Au   -0.06358   -0.11288   -0.23297
 26 Pd    0.02515   -0.14418   -0.10157
 27 Pd    0.20362    0.02445   -0.05952
 28 Pd   -0.21808    0.04224   -0.32396
 29 Pd    0.07987    0.19428   -0.36659
 30 Au   -0.10614    0.00000    0.12739
 31 Pd   -0.24620   -0.15878    0.04802
 32 Pd    0.11656   -0.16512    0.09316
 33 Pd   -0.11927   -0.03791    0.00440
 34 Pd    0.17383   -0.03511    0.14846
 35 Au    0.11243    0.13585    0.26145
 36 Pd   -0.14279    0.05880    0.02428
 37 Pd   -0.01079    0.26029   -0.29387
 38 Pd   -0.05149    0.26914    0.07655
 39 Pd   -0.20178   -0.16652    0.15197
 40 Pd    0.12318    0.25439    0.02843
 41 Pd    0.01218   -0.35549    0.11633
 42 Pd    0.07110    0.22307    0.34020
 43 Pd    0.08447   -0.16245    0.29674
 44 Pd   -0.09808    0.10759   -0.01193
 45 Pd   -0.06077    0.13143   -0.16403
 46 Au   -0.14693    0.09606    0.14887
 47 Pd    0.02022    0.17063   -0.40864

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291183   -0.002610   10.012279    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097228    2.194886   10.019700    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578856    4.019274   10.827085    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796496    1.841443   10.819582    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261690    3.680736   11.549409    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451549    1.479434   11.606001    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.998868    3.321952   12.438871    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174312    1.101395   12.443840    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704595    2.941625   13.247268    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914523    0.716243   13.262866    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371474    2.552889   14.104290    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597188    0.353500   14.092723    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056681    2.193975   14.920796    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290738   -0.008774   14.933780    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774893    1.816370   15.737702    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593115    4.073673   15.729497    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521008    1.437632   16.583028    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287468    3.658710   16.562715    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186278    1.077759   17.401660    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.975855    3.294377   17.441755    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895825    0.708729   18.202922    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698397    2.935766   18.224428    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575995    0.362359   18.981729    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376389    2.566511   18.989313    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873197    4.386525   10.041149    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660087    6.584647    9.976703    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180994    8.413722   10.809229    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403655    6.231939   10.813435    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849450    8.065923   11.606377    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084059    5.882482   11.602114    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.553423    7.695258   12.470899    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744231    5.480734   12.462962    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292542    7.312304   13.286863    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.473773    5.126380   13.277986    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.991048    6.958865   14.111779    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.189722    4.777316   14.123078    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652165    6.601815   14.918748    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870179    4.423319   14.886933    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378143    6.256408   15.743362    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158301    8.411487   15.750904    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088390    5.888492   16.557935    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872476    8.026150   16.566726    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.775961    5.518920   17.408500    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572484    7.679012   17.404154    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475892    5.140931   18.192673    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.274809    7.341960   18.177463    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.163786    4.773337   19.028140    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.975687    6.979438   18.972389    ( 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 02:15:20  -142.968325  -1.43
iter:   2 02:16:19  -150.578874  -1.58  -1.88
iter:   3 02:17:17  -141.568122  -1.87  -1.73
iter:   4 02:18:16  -137.428128  -2.66  -1.96
iter:   5 02:19:23  -137.217323  -2.87  -2.43
iter:   6 02:20:44  -137.031030  -3.54  -2.44
iter:   7 02:22:06  -136.977414c -3.61  -2.63
iter:   8 02:23:27  -136.949981c -3.53  -2.76
iter:   9 02:24:49  -136.950048c -4.16  -2.96
iter:  10 02:26:11  -136.956535c -4.63  -3.01
iter:  11 02:27:32  -136.943932c -4.87  -2.99
iter:  12 02:28:54  -136.942684c -4.45  -3.13
iter:  13 02:30:17  -136.942794c -4.86  -3.33
iter:  14 02:31:40  -136.942441c -5.33  -3.42
iter:  15 02:33:03  -136.940878c -5.29  -3.52
iter:  16 02:34:25  -136.941568c -5.24  -3.68
iter:  17 02:35:47  -136.941092c -5.72  -3.67
iter:  18 02:37:08  -136.940494c -6.00  -3.63
iter:  19 02:38:23  -136.940314c -6.37  -3.95
iter:  20 02:39:40  -136.940405c -6.55  -4.01c
iter:  21 02:40:57  -136.940311c -6.54  -4.10c
iter:  22 02:42:15  -136.940380c -6.72  -4.23c
iter:  23 02:43:31  -136.940313c -6.85  -4.28c
iter:  24 02:44:47  -136.940357c -7.03  -4.06c
iter:  25 02:46:05  -136.940329c -7.15  -4.40c
iter:  26 02:47:22  -136.940393c -7.35  -4.50c
iter:  27 02:48:40  -136.940364c -7.35  -4.63c
iter:  28 02:49:58  -136.940386c -7.83c -4.76c

Converged after 28 iterations.

Dipole moment: (-158.786271, -2.287361, 0.008645) |e|*Ang

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

Kinetic:       -230.534753
Potential:      +32.827469
External:        +0.000000
XC:             +65.276685
Entropy (-ST):   -2.549028
Local:           -3.235273
--------------------------
Free energy:   -138.214900
Extrapolated:  -136.940386

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38845    1.48811
  0   355     -0.37695    1.44311
  0   356     -0.34359    1.29977
  0   357     -0.34058    1.28602

  1   354     -0.34004    1.28353
  1   355     -0.31969    1.18753
  1   356     -0.30360    1.10888
  1   357     -0.29257    1.05414


Fermi level: -0.28173

No gap

Forces in eV/Ang:
  0 Pd    0.03188   -0.06515    0.09826
  1 Pd    0.18974   -0.06333    0.08437
  2 Pd   -0.06808    0.06727   -0.05230
  3 Pd   -0.01192   -0.02475   -0.08056
  4 Au    0.01535    0.06176   -0.33662
  5 Pd   -0.09403   -0.01284   -0.20087
  6 Pd   -0.14767    0.02002    0.06231
  7 Au   -0.04902    0.12605    0.03659
  8 Pd    0.05265   -0.03380    0.06096
  9 Au   -0.01009   -0.01950    0.00338
 10 Pd   -0.02432   -0.00418   -0.08555
 11 Pd    0.02723    0.02353    0.04525
 12 Pd    0.00010    0.00642    0.01686
 13 Pd    0.04700   -0.03788    0.02881
 14 Au    0.05703    0.08000    0.05481
 15 Au   -0.08326   -0.08806    0.07623
 16 Au   -0.06235   -0.02768   -0.08127
 17 Pd    0.07909    0.01836    0.05227
 18 Pd    0.12503   -0.06977    0.22050
 19 Au    0.09137    0.01444    0.30664
 20 Pd    0.01272   -0.07011    0.04138
 21 Pd    0.04724    0.02545    0.01729
 22 Pd   -0.10029   -0.03844   -0.13347
 23 Pd   -0.02457    0.06542   -0.07718
 24 Pd    0.02425   -0.04234    0.13769
 25 Au    0.02095   -0.07446   -0.01983
 26 Pd   -0.00359   -0.06149   -0.08099
 27 Pd    0.00097    0.08225   -0.02473
 28 Pd   -0.02226   -0.03362   -0.26302
 29 Pd   -0.01422    0.07464   -0.16834
 30 Au   -0.08672   -0.03915   -0.06045
 31 Pd   -0.02651    0.14301   -0.04240
 32 Pd    0.04766   -0.04709   -0.00111
 33 Pd    0.07348   -0.00638   -0.06838
 34 Pd    0.05700    0.08112   -0.02206
 35 Au   -0.08372   -0.09368   -0.12977
 36 Pd   -0.03361    0.08187    0.04275
 37 Pd    0.03079   -0.07942    0.11600
 38 Pd   -0.02769    0.05875    0.02578
 39 Pd   -0.01415    0.00882   -0.03136
 40 Pd    0.04828   -0.07694    0.08853
 41 Pd    0.07799   -0.00942   -0.09031
 42 Pd    0.04461   -0.03362    0.21698
 43 Pd    0.04028   -0.13206    0.23934
 44 Pd   -0.01787    0.04219    0.03765
 45 Pd   -0.04725   -0.00912    0.01684
 46 Au   -0.14590    0.15347    0.06880
 47 Pd   -0.04177    0.05756   -0.14216

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297872   -0.011551   10.027902    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.126742    2.185882   10.035463    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567840    4.024844   10.822419    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.795901    1.840671   10.809405    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258714    3.692764   11.483753    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.430852    1.481311   11.572094    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986587    3.330646   12.441833    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.167020    1.117929   12.444812    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714890    2.939924   13.247241    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918166    0.709499   13.259529    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365355    2.549229   14.095317    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602975    0.353167   14.097387    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051720    2.193593   14.924085    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299231   -0.015834   14.941917    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.777508    1.822464   15.745172    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.583831    4.073479   15.737581    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.522149    1.426902   16.579877    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.299196    3.659579   16.571306    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.204151    1.063371   17.436624    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988015    3.295290   17.497939    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.897568    0.693632   18.210498    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706416    2.940083   18.234462    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560155    0.356433   18.956699    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.371500    2.575182   18.973374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876773    4.378389   10.069183    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661115    6.572299    9.968209    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181184    8.402217   10.796342    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.409001    6.243008   10.808768    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.841030    8.062738   11.564678    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084301    5.896940   11.571341    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539692    7.690287   12.466494    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734550    5.494816   12.458812    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.301581    7.302091   13.289111    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480042    5.124599   13.269419    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002744    6.968262   14.112787    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.181978    4.768909   14.113311    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.644235    6.613717   14.924798    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873811    4.419913   14.894120    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373307    6.270770   15.748599    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151329    8.408335   15.750820    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097678    5.885251   16.569903    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.882690    8.015835   16.558245    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783448    5.520374   17.444772    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579764    7.658081   17.442150    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.471108    5.149046   18.197147    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.267251    7.344174   18.175394    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.141496    4.795284   19.040693    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970903    6.991122   18.943860    ( 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 02:51:50  -140.532917  -1.78
iter:   2 02:53:06  -142.795266  -1.82  -1.98
iter:   3 02:54:21  -141.036288  -2.15  -1.95
iter:   4 02:55:39  -137.243577  -2.88  -2.00
iter:   5 02:56:55  -137.109434  -3.36  -2.68
iter:   6 02:58:11  -137.082912c -3.98  -2.76
iter:   7 02:59:28  -137.070825c -4.20  -2.90
iter:   8 03:00:45  -137.070680c -4.16  -2.99
iter:   9 03:02:01  -137.059264c -4.61  -3.05
iter:  10 03:03:18  -137.057949c -5.00  -3.24
iter:  11 03:04:35  -137.058182c -4.96  -3.35
iter:  12 03:05:51  -137.057703c -5.14  -3.54
iter:  13 03:07:08  -137.057653c -5.64  -3.56
iter:  14 03:08:24  -137.057536c -5.91  -3.71
iter:  15 03:09:41  -137.057424c -5.86  -3.68
iter:  16 03:10:58  -137.057028c -5.97  -3.83
iter:  17 03:12:16  -137.056859c -6.03  -3.95
iter:  18 03:13:32  -137.056666c -6.44  -4.07c
iter:  19 03:14:49  -137.056758c -6.90  -4.17c
iter:  20 03:16:07  -137.056600c -6.62  -4.19c
iter:  21 03:17:24  -137.056820c -6.92  -4.31c
iter:  22 03:18:42  -137.056689c -7.01  -4.24c
iter:  23 03:20:02  -137.056721c -7.47c -4.59c

Converged after 23 iterations.

Dipole moment: (-158.440492, -2.262191, 0.009699) |e|*Ang

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

Kinetic:       -234.507900
Potential:      +35.988892
External:        +0.000000
XC:             +65.989660
Entropy (-ST):   -2.535394
Local:           -3.259676
--------------------------
Free energy:   -138.324418
Extrapolated:  -137.056721

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39625    1.48197
  0   355     -0.38073    1.42024
  0   356     -0.35221    1.29620
  0   357     -0.34768    1.27541

  1   354     -0.34967    1.28459
  1   355     -0.32947    1.18933
  1   356     -0.30947    1.09141
  1   357     -0.29625    1.02556


Fermi level: -0.29114

No gap

Forces in eV/Ang:
  0 Pd    0.00790   -0.02579    0.04490
  1 Pd    0.10983   -0.08057   -0.00756
  2 Pd   -0.01586    0.05704   -0.03447
  3 Pd   -0.01434   -0.04556   -0.00944
  4 Au    0.01485   -0.01146   -0.16104
  5 Pd    0.02376   -0.03608   -0.08959
  6 Pd   -0.08365   -0.01551    0.14589
  7 Au   -0.06727    0.00733    0.05822
  8 Pd   -0.05668   -0.01001    0.03950
  9 Au   -0.02138    0.04605   -0.02084
 10 Pd    0.00979    0.03684   -0.07702
 11 Pd   -0.00772    0.05362   -0.07468
 12 Pd    0.05644    0.01468    0.10961
 13 Pd   -0.00683    0.01777   -0.00251
 14 Au   -0.03566    0.01986    0.05804
 15 Au    0.04006   -0.02542    0.03081
 16 Au    0.06638    0.00290   -0.09613
 17 Pd    0.05351   -0.00159   -0.01718
 18 Pd    0.00313    0.04603    0.08412
 19 Au    0.01336   -0.00214    0.15770
 20 Pd    0.00785    0.03834   -0.02319
 21 Pd    0.02074   -0.00988    0.00144
 22 Pd   -0.03474   -0.00940   -0.02613
 23 Pd   -0.00359    0.03637   -0.02183
 24 Pd    0.00445   -0.01511   -0.00604
 25 Au    0.03798   -0.02683   -0.03245
 26 Pd   -0.02025    0.03172   -0.01575
 27 Pd   -0.06182    0.05149   -0.02390
 28 Pd    0.01915    0.01877   -0.14003
 29 Pd   -0.03073   -0.00555   -0.04362
 30 Au   -0.00194    0.04573   -0.00801
 31 Pd    0.01271    0.07073    0.05963
 32 Pd   -0.01770    0.04493   -0.05246
 33 Pd    0.02426   -0.00325   -0.01893
 34 Pd   -0.04690   -0.02829   -0.06429
 35 Au   -0.01898   -0.02668   -0.08276
 36 Pd    0.07020   -0.04680    0.04923
 37 Pd   -0.04018   -0.04173    0.12515
 38 Pd   -0.00849   -0.12110   -0.02068
 39 Pd    0.10452    0.04915   -0.03475
 40 Pd   -0.00762   -0.14633   -0.05924
 41 Pd    0.03093    0.06204   -0.12447
 42 Pd    0.01744   -0.07011    0.10414
 43 Pd   -0.01907    0.02943    0.11706
 44 Pd    0.01199   -0.02985    0.04174
 45 Pd   -0.00370   -0.03874    0.06839
 46 Au   -0.08598    0.10185    0.05373
 47 Pd   -0.04975   -0.01027    0.02781

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.302658   -0.018636   10.041282    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155300    2.170837   10.042418    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560574    4.033335   10.816934    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794131    1.835154   10.804589    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257261    3.697433   11.426460    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.422591    1.478637   11.543364    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973811    3.334606   12.461032    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.154401    1.124931   12.451526    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712239    2.939253   13.248838    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918921    0.711522   13.253477    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363079    2.551592   14.082259    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.605070    0.358960   14.087820    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.055468    2.194930   14.941385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.302485   -0.016898   14.946668    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.770953    1.825287   15.756254    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.586994    4.075467   15.743918    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.536648    1.419902   16.568828    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311705    3.658898   16.572827    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.211774    1.062110   17.464202    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994387    3.294825   17.548577    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899348    0.690693   18.211007    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.713165    2.940726   18.242162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548169    0.352518   18.940206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368395    2.583521   18.961623    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878893    4.372018   10.083412    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666025    6.562745    9.957593    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178704    8.400861   10.788327    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404748    6.254456   10.802979    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.837970    8.064869   11.526148    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081075    5.903695   11.549707    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.533289    7.695076   12.465525    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.729769    5.507610   12.466495    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303717    7.302778   13.283662    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484068    5.123022   13.263840    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.002402    6.967009   14.105962    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178105    4.764023   14.101651    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.649595    6.611938   14.934196    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869207    4.416256   14.910489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369756    6.262061   15.748474    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161114    8.412033   15.747865    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101419    5.866706   16.565977    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.890760    8.016401   16.539179    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789442    5.513862   17.476549    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580675    7.652915   17.475781    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469869    5.149019   18.204459    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263323    7.341169   18.182231    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.119667    4.818579   19.054616    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.962455    6.995939   18.932593    ( 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 03:21:55  -138.736671  -2.04
iter:   2 03:23:13  -138.384614  -2.19  -2.13
iter:   3 03:24:31  -137.897435  -2.85  -2.29
iter:   4 03:25:39  -137.192384  -3.41  -2.30
iter:   5 03:26:38  -137.135325  -4.12  -2.74
iter:   6 03:27:38  -137.124752c -4.14  -2.98
iter:   7 03:28:33  -137.119390c -4.51  -3.08
iter:   8 03:29:30  -137.117961c -4.66  -3.22
iter:   9 03:30:29  -137.116712c -4.99  -3.32
iter:  10 03:31:27  -137.132318c -4.95  -3.42
iter:  11 03:32:45  -137.115979c -5.01  -3.13
iter:  12 03:34:05  -137.115934c -5.60  -3.71
iter:  13 03:35:26  -137.115924c -5.87  -3.79
iter:  14 03:36:46  -137.115697c -5.90  -3.92
iter:  15 03:38:06  -137.115698c -6.14  -4.05c
iter:  16 03:39:26  -137.115425c -6.39  -4.11c
iter:  17 03:40:47  -137.115836c -6.53  -4.15c
iter:  18 03:42:07  -137.115498c -6.85  -4.04c
iter:  19 03:43:27  -137.115446c -7.03  -4.41c
iter:  20 03:44:48  -137.115446c -7.16  -4.50c
iter:  21 03:46:08  -137.115505c -7.42c -4.64c

Converged after 21 iterations.

Dipole moment: (-157.755946, -1.819592, 0.010270) |e|*Ang

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

Kinetic:       -238.607577
Potential:      +39.316978
External:        +0.000000
XC:             +66.691547
Entropy (-ST):   -2.522121
Local:           -3.255393
--------------------------
Free energy:   -138.376566
Extrapolated:  -137.115505

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40570    1.47831
  0   355     -0.38686    1.40249
  0   356     -0.36252    1.29578
  0   357     -0.35610    1.26624

  1   354     -0.36006    1.28452
  1   355     -0.34069    1.19327
  1   356     -0.31624    1.07335
  1   357     -0.30153    0.99993


Fermi level: -0.30154

No gap

Forces in eV/Ang:
  0 Pd   -0.00652    0.02057   -0.03336
  1 Pd    0.01574   -0.04856   -0.01672
  2 Pd    0.00732    0.00186    0.00673
  3 Pd    0.02137   -0.00008    0.01917
  4 Au    0.03025   -0.04675   -0.05119
  5 Pd    0.04584    0.01661   -0.03239
  6 Pd   -0.02797   -0.02387    0.06381
  7 Au   -0.00332    0.02485    0.04207
  8 Pd   -0.05978    0.02457    0.02090
  9 Au   -0.02249    0.03131   -0.01373
 10 Pd    0.01568    0.05910   -0.06164
 11 Pd   -0.04218    0.02834   -0.08886
 12 Pd    0.01649   -0.00395    0.09049
 13 Pd    0.02534   -0.01168    0.01699
 14 Au    0.04056    0.03961    0.02483
 15 Au    0.02361   -0.08464    0.00491
 16 Au    0.01860    0.04768   -0.06073
 17 Pd    0.03131   -0.01018   -0.01819
 18 Pd   -0.01779    0.03643    0.01244
 19 Au   -0.04487    0.02123    0.09520
 20 Pd   -0.00416    0.03746   -0.00661
 21 Pd    0.02565   -0.04188   -0.01499
 22 Pd    0.00313    0.01855    0.01165
 23 Pd    0.00327    0.00324    0.02177
 24 Pd   -0.01669   -0.00833   -0.01838
 25 Au    0.01494    0.00958   -0.01392
 26 Pd   -0.01399    0.03852    0.01166
 27 Pd   -0.05163   -0.00799   -0.01246
 28 Pd    0.03198    0.00219   -0.04839
 29 Pd   -0.02332   -0.04412    0.00488
 30 Au   -0.00718    0.00625    0.02320
 31 Pd    0.01642    0.00797    0.04889
 32 Pd   -0.03767    0.05311   -0.02603
 33 Pd   -0.00034   -0.00578   -0.03805
 34 Pd   -0.03658   -0.02255   -0.07588
 35 Au   -0.03104    0.00370   -0.07852
 36 Pd    0.04925   -0.03706    0.03017
 37 Pd   -0.00107   -0.01193    0.10899
 38 Pd    0.05312   -0.03833   -0.00219
 39 Pd    0.03242   -0.03798    0.00010
 40 Pd   -0.01220   -0.05350   -0.03323
 41 Pd   -0.00130    0.00177   -0.06086
 42 Pd   -0.01796   -0.01981    0.02786
 43 Pd   -0.01563    0.05333    0.01797
 44 Pd   -0.00104   -0.03444    0.03613
 45 Pd    0.01497    0.00838   -0.00202
 46 Au   -0.01207    0.02261    0.03987
 47 Pd   -0.02780   -0.02679    0.03033

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304421   -0.018925   10.042822    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.170666    2.157984   10.044897    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557708    4.036247   10.816097    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796853    1.833867   10.804733    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260015    3.694194   11.389731    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.422717    1.481180   11.524397    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965598    3.334469   12.475500    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149114    1.132814   12.459131    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704621    2.942934   13.250959    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917190    0.715091   13.248581    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363398    2.559949   14.068586    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600626    0.364175   14.072334    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057456    2.194473   14.960384    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308697   -0.020230   14.952401    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774493    1.831968   15.764181    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.590460    4.065571   15.747218    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.545421    1.422206   16.557574    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321754    3.657043   16.572033    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213999    1.064280   17.479765    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991276    3.297761   17.587612    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899499    0.692314   18.211561    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720291    2.935491   18.244901    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542565    0.353168   18.932473    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367030    2.587592   18.958266    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877596    4.367400   10.090323    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669491    6.559280    9.950281    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176063    8.404010   10.785603    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.397534    6.258131   10.798587    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.839701    8.065612   11.501001    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077106    5.901904   11.538513    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528135    7.696768   12.468702    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728416    5.513548   12.475639    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300480    7.308736   13.278960    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485424    5.121308   13.255551    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.999205    6.964342   14.093622    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.171956    4.762719   14.086683    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.656743    6.607737   14.942259    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868112    4.414225   14.930842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375688    6.256946   15.749135    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166919    8.406343   15.747719    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.102462    5.854200   16.561578    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894268    8.013860   16.524128    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789824    5.510274   17.496095    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579953    7.655860   17.494426    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.468292    5.145467   18.212422    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.263142    7.342421   18.182899    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.108017    4.831925   19.066831    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.955386    6.995673   18.928258    ( 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 03:48:06  -137.757316  -2.37
iter:   2 03:49:27  -138.048553  -2.54  -2.34
iter:   3 03:50:48  -138.050720c -2.96  -2.35
iter:   4 03:52:08  -137.157129  -3.53  -2.27
iter:   5 03:53:22  -137.146499  -4.37  -3.05
iter:   6 03:54:38  -137.142530c -4.52  -3.15
iter:   7 03:55:54  -137.139068c -4.75  -3.25
iter:   8 03:57:10  -137.138611c -5.00  -3.41
iter:   9 03:58:26  -137.138366c -5.31  -3.50
iter:  10 03:59:41  -137.144772c -5.26  -3.58
iter:  11 04:00:57  -137.138010c -5.34  -3.25
iter:  12 04:02:13  -137.137792c -5.97  -3.87
iter:  13 04:03:28  -137.137755c -6.12  -3.94
iter:  14 04:04:44  -137.137570c -6.21  -4.09c
iter:  15 04:06:00  -137.137556c -6.44  -4.22c
iter:  16 04:07:15  -137.137843c -6.58  -4.28c
iter:  17 04:08:13  -137.137436c -6.90  -4.10c
iter:  18 04:09:11  -137.137447c -7.32  -4.40c
iter:  19 04:10:10  -137.137430c -7.23  -4.56c
iter:  20 04:11:09  -137.137457c -7.56c -4.70c

Converged after 20 iterations.

Dipole moment: (-157.607062, -1.435372, 0.010324) |e|*Ang

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

Kinetic:       -241.485463
Potential:      +41.666094
External:        +0.000000
XC:             +67.196279
Entropy (-ST):   -2.514403
Local:           -3.257166
--------------------------
Free energy:   -138.394658
Extrapolated:  -137.137457

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41188    1.47730
  0   355     -0.39233    1.39840
  0   356     -0.36908    1.29631
  0   357     -0.36110    1.25952

  1   354     -0.36675    1.28567
  1   355     -0.34700    1.19267
  1   356     -0.32086    1.06428
  1   357     -0.30528    0.98646


Fermi level: -0.30798

No gap

Forces in eV/Ang:
  0 Pd   -0.01150    0.03225   -0.02303
  1 Pd   -0.02593   -0.01360   -0.02039
  2 Pd    0.00463   -0.00816    0.01331
  3 Pd    0.02857    0.02267    0.02362
  4 Au    0.02341   -0.02753   -0.00171
  5 Pd    0.04799    0.01788    0.01420
  6 Pd    0.02178   -0.00684    0.00845
  7 Au    0.00595   -0.00795    0.01165
  8 Pd   -0.03201    0.02759    0.00433
  9 Au   -0.01729    0.00822    0.02960
 10 Pd    0.00369    0.01771   -0.02976
 11 Pd   -0.01634    0.00792   -0.04064
 12 Pd    0.01797   -0.00722    0.04714
 13 Pd   -0.00460   -0.00179    0.00872
 14 Au   -0.00529   -0.02368    0.00103
 15 Au    0.04471    0.00825   -0.00532
 16 Au    0.00382   -0.00073   -0.03271
 17 Pd    0.00077    0.01593   -0.00255
 18 Pd   -0.02226    0.01780   -0.02028
 19 Au   -0.02156    0.01077    0.04367
 20 Pd   -0.00039    0.01879   -0.01454
 21 Pd   -0.01000   -0.02423   -0.00615
 22 Pd    0.01699    0.01437    0.00009
 23 Pd    0.01576   -0.01723    0.02864
 24 Pd   -0.01357    0.00229    0.00054
 25 Au   -0.00632    0.01315    0.01106
 26 Pd   -0.00610   -0.00294    0.02920
 27 Pd   -0.02163   -0.02562    0.00145
 28 Pd    0.01692   -0.01259    0.00815
 29 Pd   -0.01670   -0.02636    0.02160
 30 Au    0.01056    0.01250    0.00252
 31 Pd    0.00088   -0.03257    0.00709
 32 Pd   -0.03523    0.02846   -0.01803
 33 Pd   -0.01639    0.00670   -0.01034
 34 Pd   -0.01520   -0.01412   -0.04424
 35 Au    0.00189    0.01613   -0.02410
 36 Pd    0.02696   -0.02442    0.01785
 37 Pd   -0.01712    0.01514    0.05096
 38 Pd    0.01901   -0.03863    0.00745
 39 Pd    0.03315   -0.01172   -0.00058
 40 Pd   -0.00857    0.00101   -0.01038
 41 Pd   -0.01342   -0.00356   -0.00711
 42 Pd   -0.00619    0.00030   -0.02138
 43 Pd   -0.00859    0.02905   -0.04328
 44 Pd   -0.00583   -0.00487   -0.00973
 45 Pd    0.00923    0.01402   -0.02042
 46 Au    0.00758   -0.01159    0.02234
 47 Pd   -0.00458   -0.00979    0.00797

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303342   -0.015333   10.040579    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.170390    2.154231   10.042963    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557660    4.036058   10.817303    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800593    1.836208   10.807290    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263425    3.690518   11.383530    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428422    1.483518   11.522806    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.966247    3.333515   12.479085    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148864    1.133440   12.461908    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699720    2.946575   13.252251    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914674    0.716682   13.251522    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363893    2.563385   14.062621    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.598050    0.366100   14.065351    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.060084    2.193609   14.968901    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309133   -0.020983   14.954250    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.774674    1.830508   15.765678    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.596023    4.064488   15.747397    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.546727    1.422558   16.551456    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.323577    3.658789   16.571728    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.212042    1.066674   17.480240    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.988559    3.299552   17.599228    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899521    0.694758   18.209961    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.720250    2.931880   18.244402    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.543495    0.354870   18.931096    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368682    2.586367   18.961095    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875857    4.366922   10.091576    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.669385    6.560151    9.950620    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174902    8.404025   10.788483    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393703    6.255906   10.798062    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842074    8.064075   11.497526    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074396    5.898605   11.539114    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.528423    7.698410   12.469151    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.728419    5.511181   12.477675    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295858    7.312999   13.276004    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484022    5.121866   13.252851    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.996958    6.962553   14.086295    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.170900    4.764013   14.080912    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.661050    6.604412   14.945739    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865986    4.415243   14.940621    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378758    6.251490   15.750143    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171915    8.404305   15.747379    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101662    5.851937   16.559943    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893460    8.013338   16.520593    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789259    5.509453   17.496968    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578886    7.659441   17.492664    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467381    5.144417   18.212583    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.264095    7.344126   18.180781    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.106759    4.833024   19.071458    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953611    6.994534   18.928398    ( 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 04:12:51  -137.175367  -3.27
iter:   2 04:14:13  -137.716930  -3.48  -2.97
iter:   3 04:15:33  -137.147970  -3.82  -2.38
iter:   4 04:16:55  -137.144081  -4.75  -3.31
iter:   5 04:18:16  -137.142680c -5.39  -3.54
iter:   6 04:19:37  -137.142315c -5.44  -3.64
iter:   7 04:20:59  -137.142031c -5.64  -3.78
iter:   8 04:22:20  -137.142250c -5.97  -3.90
iter:   9 04:23:42  -137.142775c -5.98  -4.00c
iter:  10 04:25:03  -137.142317c -6.24  -3.68
iter:  11 04:26:25  -137.142201c -6.49  -4.17c
iter:  12 04:27:47  -137.142234c -6.84  -4.32c
iter:  13 04:29:08  -137.142129c -7.21  -4.43c
iter:  14 04:30:30  -137.142136c -7.25  -4.52c
iter:  15 04:31:51  -137.142106c -7.20  -4.69c
iter:  16 04:33:13  -137.142059c -7.72c -4.82c

Converged after 16 iterations.

Dipole moment: (-157.707557, -1.466791, 0.011085) |e|*Ang

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

Kinetic:       -242.043445
Potential:      +42.128867
External:        +0.000000
XC:             +67.279374
Entropy (-ST):   -2.514252
Local:           -3.249730
--------------------------
Free energy:   -138.399185
Extrapolated:  -137.142059

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41311    1.47711
  0   355     -0.39448    1.40203
  0   356     -0.37120    1.30015
  0   357     -0.36226    1.25896

  1   354     -0.36804    1.28571
  1   355     -0.34829    1.19270
  1   356     -0.32189    1.06305
  1   357     -0.30619    0.98463


Fermi level: -0.30926

No gap

Forces in eV/Ang:
  0 Pd   -0.00575    0.01799   -0.01556
  1 Pd   -0.00955   -0.00650   -0.01177
  2 Pd    0.01049   -0.00696   -0.00120
  3 Pd    0.00959    0.00318    0.01562
  4 Au    0.00704   -0.00450   -0.00098
  5 Pd    0.01656    0.01414    0.00967
  6 Pd    0.01452   -0.00697   -0.00520
  7 Au    0.01693   -0.00159    0.00127
  8 Pd   -0.00262    0.01192    0.01418
  9 Au   -0.00432   -0.00106    0.00593
 10 Pd    0.00318    0.00461   -0.00580
 11 Pd   -0.00164   -0.00440   -0.01297
 12 Pd   -0.00730    0.00718    0.00920
 13 Pd    0.00489   -0.00453   -0.00323
 14 Au    0.00595    0.00313   -0.00204
 15 Au    0.00708   -0.00483   -0.01085
 16 Au   -0.00523    0.00997   -0.00590
 17 Pd   -0.00406    0.00198    0.00565
 18 Pd   -0.00842    0.00470   -0.01496
 19 Au   -0.00546    0.00202    0.02835
 20 Pd   -0.00343    0.00006    0.00081
 21 Pd   -0.00206   -0.00198   -0.00763
 22 Pd    0.01295    0.00489   -0.00787
 23 Pd    0.00528   -0.01603    0.00121
 24 Pd   -0.01194    0.00255   -0.00282
 25 Au   -0.00871    0.00726    0.00431
 26 Pd    0.00171   -0.00954    0.01690
 27 Pd   -0.00306   -0.01622   -0.00897
 28 Pd   -0.00597    0.00229    0.01417
 29 Pd   -0.01092   -0.00765    0.00458
 30 Au   -0.00044    0.00171   -0.00310
 31 Pd   -0.00186   -0.01755    0.00278
 32 Pd   -0.01776   -0.00216    0.00619
 33 Pd   -0.00606    0.00514   -0.00197
 34 Pd    0.00526   -0.00593   -0.01210
 35 Au    0.00504    0.00347   -0.00140
 36 Pd   -0.00497    0.00057   -0.01237
 37 Pd   -0.00219    0.00615    0.01174
 38 Pd    0.01634    0.00593   -0.00798
 39 Pd   -0.00612   -0.01659   -0.00483
 40 Pd   -0.00581    0.01721    0.00255
 41 Pd   -0.00412   -0.01350    0.00089
 42 Pd    0.00255    0.00248   -0.01711
 43 Pd    0.00346    0.00141   -0.03537
 44 Pd   -0.00185    0.00425   -0.00383
 45 Pd    0.00014    0.00677   -0.01533
 46 Au   -0.00336   -0.00546    0.01545
 47 Pd    0.00446    0.00338   -0.00350

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    36.149    36.148   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    135.062   135.062   1.2% |
Hamiltonian:                                25.932     0.108   0.0% |
 Atomic:                                     8.913     7.625   0.1% |
  XC Correction:                             1.289     1.289   0.0% |
 Calculate atomic Hamiltonians:             11.946    11.946   0.1% |
 Communicate:                                0.019     0.019   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.062     0.062   0.0% |
 XC 3D grid:                                 4.882     4.882   0.0% |
LCAO initialization:                       138.471     0.401   0.0% |
 LCAO eigensolver:                           7.810     0.003   0.0% |
  Calculate projections:                     0.056     0.056   0.0% |
  DenseAtomicCorrection:                     0.046     0.046   0.0% |
  Distribute overlap matrix:                 0.013     0.013   0.0% |
  Orbital Layouts:                           1.093     1.093   0.0% |
  Potential matrix:                          6.536     6.536   0.1% |
  Sum over cells:                            0.065     0.065   0.0% |
 LCAO to grid:                             128.669   128.669   1.1% |
 Set positions (LCAO WFS):                   1.591     0.349   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.885     0.885   0.0% |
  ST tci:                                    0.284     0.284   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                1.052     1.052   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               10880.465   452.978   4.0% |-|
 Davidson:                                9071.485  1638.499  14.5% |-----|
  Apply H:                                 962.544   942.128   8.4% |--|
   HMM T:                                   20.416    20.416   0.2% |
  Subspace diag:                          1572.735     0.051   0.0% |
   calc_h_matrix:                         1186.180   245.120   2.2% ||
    Apply H:                               941.060   920.559   8.2% |--|
     HMM T:                                 20.501    20.501   0.2% |
   diagonalize:                             24.986    24.986   0.2% |
   rotate_psi:                             361.518   361.518   3.2% ||
  calc. matrices:                         3340.082  1439.928  12.8% |----|
   Apply H:                               1900.153  1859.845  16.5% |------|
    HMM T:                                  40.309    40.309   0.4% |
  diagonalize:                             896.450   896.450   8.0% |--|
  rotate_psi:                              661.176   661.176   5.9% |-|
 Density:                                  849.532     0.010   0.0% |
  Atomic density matrices:                   2.803     2.803   0.0% |
  Mix:                                     327.104   327.104   2.9% ||
  Multipole moments:                         0.135     0.135   0.0% |
  Pseudo density:                          519.479   519.470   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              477.320     2.420   0.0% |
  Atomic:                                  106.104    77.234   0.7% |
   XC Correction:                           28.870    28.870   0.3% |
  Calculate atomic Hamiltonians:           260.046   260.046   2.3% ||
  Communicate:                               0.795     0.795   0.0% |
  Poisson:                                   1.215     1.215   0.0% |
  XC 3D grid:                              106.742   106.742   0.9% |
 Orthonormalize:                            29.151     0.003   0.0% |
  calc_s_matrix:                             4.787     4.787   0.0% |
  inverse-cholesky:                          0.379     0.379   0.0% |
  projections:                              16.314    16.314   0.1% |
  rotate_psi_s:                              7.669     7.669   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      49.127    49.127   0.4% |
-------------------------------------------------------------------
Total:                                             11266.316 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 04:33:38 2023
