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

User:   lacmarco@node027.cluster
Date:   Wed Mar 22 15:35:20 2023
Arch:   x86_64
Pid:    56697
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: -9864478.573103

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: 222.35 MiB
  Calculator: 685.25 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: 594.95 MiB
      Arrays psit_nG: 272.75 MiB
      Eigensolver: 304.02 MiB
      Projections: 2.77 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: 47
Number of atomic orbitals: 537
Number of bands in calculation: 429
Number of valence electrons: 707
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Au             Au             Pd          
                PPd            AAu                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd    Pd       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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 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 Au     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 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 Au     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     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 15:38:24  -175.498978
iter:   2 15:39:25  -163.842240  -1.28  -1.20
iter:   3 15:40:49  -163.046408  -1.57  -1.26
iter:   4 15:42:18  -186.208583  -0.98  -1.28
iter:   5 15:43:50  -158.656830  -0.63  -1.25
iter:   6 15:45:07  -145.140798  -1.64  -1.66
iter:   7 15:46:16  -137.836178  -1.64  -1.78
iter:   8 15:47:29  -137.102692  -2.43  -1.82
iter:   9 15:48:56  -136.874116  -2.11  -1.89
iter:  10 15:50:14  -135.431677  -2.51  -1.97
iter:  11 15:52:03  -135.183044  -2.79  -2.10
iter:  12 15:53:40  -135.074014  -3.05  -2.17
iter:  13 15:54:59  -134.921725c -3.17  -2.21
iter:  14 15:56:27  -134.890713c -2.96  -2.28
iter:  15 15:57:47  -134.844572c -3.46  -2.32
iter:  16 15:58:56  -134.888252c -3.67  -2.39
iter:  17 16:00:41  -134.790894c -3.85  -2.40
iter:  18 16:01:47  -134.783795c -3.64  -2.52
iter:  19 16:02:40  -134.781957c -3.82  -2.62
iter:  20 16:03:38  -134.773627c -4.01  -2.72
iter:  21 16:04:44  -134.773663c -4.40  -2.84
iter:  22 16:06:08  -134.775063c -4.62  -2.91
iter:  23 16:07:27  -134.766620c -4.20  -2.93
iter:  24 16:08:32  -134.756852c -4.60  -3.04
iter:  25 16:09:32  -134.755535c -4.96  -3.27
iter:  26 16:10:37  -134.754828c -5.39  -3.39
iter:  27 16:11:36  -134.754378c -5.04  -3.52
iter:  28 16:12:40  -134.754919c -5.58  -3.63
iter:  29 16:13:38  -134.753623c -6.02  -3.61
iter:  30 16:14:42  -134.753267c -6.01  -3.99
iter:  31 16:16:03  -134.753204c -6.43  -4.14c
iter:  32 16:17:02  -134.753199c -7.00  -4.32c
iter:  33 16:18:27  -134.753217c -7.08  -4.39c
iter:  34 16:19:29  -134.753241c -7.57c -4.53c

Converged after 34 iterations.

Dipole moment: (-157.749081, -0.455397, 0.063762) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -228.693187
Potential:      +26.218859
External:        +0.000000
XC:             +72.625254
Entropy (-ST):   -2.657857
Local:           -3.575239
--------------------------
Free energy:   -136.082169
Extrapolated:  -134.753241

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48495    1.52812
  0   352     -0.45482    1.41108
  0   353     -0.42456    1.27809
  0   354     -0.41496    1.23323

  1   351     -0.41317    1.22476
  1   352     -0.39775    1.15038
  1   353     -0.37495    1.03751
  1   354     -0.36473    0.98647


Fermi level: -0.36744

No gap

Forces in eV/Ang:
  0 Pd    0.03375    0.02567    0.38364
  1 Pd    0.02915    0.06388    0.46433
  2 Pd    0.04906   -0.13717    0.19514
  3 Pd    0.00698    0.28556    0.06417
  4 Pd   -0.02508    0.05060   -0.19375
  5 Pd    0.06905    0.18923   -0.18139
  6 Pd   -0.10510    0.00788   -0.25225
  7 Pd   -0.18264    0.13895    0.07829
  8 Pd    0.22414   -0.04105   -0.23318
  9 Pd   -0.08616    0.21017    0.09682
 10 Pd   -0.01659   -0.01080   -0.02258
 11 Pd    0.29282    0.13099    0.16778
 12 Pd   -0.25707    0.00848   -0.28694
 13 Pd   -0.08218   -0.07258   -0.26353
 14 Au    0.15049   -0.02607   -0.19794
 15 Pd    0.28349    0.17168    0.01882
 16 Pd    0.22709    0.07897   -0.06519
 17 Pd    0.02962    0.23286    0.15974
 18 Au   -0.13314    0.09434    0.53119
 19 Pd   -0.07570    0.23342    0.20419
 20 Au   -0.22769   -0.03420    0.58366
 21 Pd    0.13407    0.33698    0.01589
 22 Au    0.12496   -0.00084    0.08694
 23 Pd   -0.27351    0.01362   -0.45588
 24 Pd   -0.02163   -0.16973    0.43614
 25 Au    0.14250   -0.08597   -0.15107
 26 Au   -0.12925   -0.04193   -0.45101
 27 Pd    0.05806   -0.10690    0.15971
 28 Au    0.08266    0.21373   -0.68167
 29 Pd   -0.17969   -0.30998   -0.33532
 30 Pd    0.14307    0.11808    0.14805
 31 Pd    0.06710   -0.22406   -0.12150
 32 Pd   -0.22896   -0.13564    0.14965
 33 Pd    0.07792   -0.04085    0.05863
 34 Au   -0.12662    0.08412    0.19141
 35 Pd   -0.29744   -0.11373    0.05596
 36 Pd    0.33027    0.10969   -0.02328
 37 Au   -0.03084    0.00405   -0.00996
 38 Pd   -0.00508   -0.03304    0.04369
 39 Pd   -0.23446   -0.22940   -0.18937
 40 Pd   -0.19663   -0.13188    0.48188
 41 Pd    0.18601   -0.35061    0.00805
 42 Pd    0.03223   -0.01875    0.32106
 43 Pd    0.09958   -0.27627    0.15110
 44 Pd    0.02747   -0.02040   -0.35515
 45 Pd   -0.02534   -0.26494   -0.24786
 46 Pd    0.03931    0.07315   -0.52127

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284261    0.002567   10.038364    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078987    2.205033   10.046433    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.593013    4.017132   10.838900    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793618    1.860760   10.825803    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278378    3.669469   11.619398    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492605    1.484686   11.620634    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963155    3.298755   12.432935    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160215    1.113218   12.465989    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712927    2.927422   13.254229    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.886712    0.753898   13.287228    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381634    2.564005   14.094675    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.617389    0.379540   14.113711    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.050365    2.199493   14.887626    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.272668   -0.007258   14.889966    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.807969    1.829597   15.715913    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.616456    4.048017   15.737588    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508409    1.473661   16.548574    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.283848    3.687694   16.571067    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.165165    1.108757   17.427598    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966095    3.321310   17.394899    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872559    0.729462   18.252232    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.703920    2.965224   18.195455    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600602    0.366357   19.021947    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355942    2.566447   18.967664    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869095    4.380317   10.043614    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.680694    6.587338    9.984893    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.165554    8.423946   10.774286    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389099    6.218805   10.835357    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879524    8.083071   11.570607    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.058103    5.832055   11.605241    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.578344    7.707066   12.472965    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.775561    5.474206   12.446010    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257990    7.315253   13.292511    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493492    5.126087   13.283409    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.961003    6.970788   14.116074    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148735    4.752358   14.102529    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.699471    6.606904   14.913992    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.868175    4.397695   14.915324    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382784    6.226191   15.740075    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.155033    8.405199   15.716769    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.056409    5.849866   16.603281    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889860    8.026638   16.555898    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.772074    5.494738   17.406586    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.573995    7.667631   17.389589    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488447    5.128132   18.158351    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.278352    7.302323   18.169080    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.977597    6.969690   18.961126    ( 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 16:21:35  -140.520984  -1.36
iter:   2 16:23:03  -139.241871  -1.81  -1.91
iter:   3 16:24:29  -142.487207  -1.97  -1.95
iter:   4 16:25:43  -135.863636  -2.53  -1.84
iter:   5 16:26:39  -135.291410  -3.00  -2.30
iter:   6 16:28:02  -135.203340  -3.29  -2.56
iter:   7 16:29:33  -135.161044c -3.46  -2.65
iter:   8 16:31:01  -135.155216c -3.48  -2.75
iter:   9 16:32:29  -135.132791c -4.24  -2.86
iter:  10 16:33:40  -135.128881c -4.64  -2.99
iter:  11 16:34:45  -135.128335c -4.69  -3.04
iter:  12 16:35:46  -135.123993c -4.45  -3.11
iter:  13 16:36:52  -135.124083c -5.03  -3.30
iter:  14 16:37:59  -135.126072c -5.20  -3.37
iter:  15 16:39:03  -135.125332c -5.32  -3.38
iter:  16 16:40:06  -135.123089c -5.32  -3.40
iter:  17 16:41:26  -135.123199c -5.59  -3.66
iter:  18 16:43:00  -135.122465c -5.80  -3.74
iter:  19 16:44:13  -135.122384c -6.18  -3.87
iter:  20 16:45:17  -135.122407c -6.36  -3.95
iter:  21 16:46:17  -135.122281c -6.44  -3.97
iter:  22 16:47:23  -135.122201c -6.51  -3.99
iter:  23 16:48:36  -135.122262c -6.80  -4.13c
iter:  24 16:49:55  -135.122169c -7.05  -4.19c
iter:  25 16:50:59  -135.122209c -7.19  -4.23c
iter:  26 16:52:01  -135.122262c -7.24  -4.33c
iter:  27 16:53:07  -135.122243c -7.19  -4.33c
iter:  28 16:54:06  -135.122256c -7.56c -4.41c

Converged after 28 iterations.

Dipole moment: (-157.496248, -0.000656, 0.054870) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -237.067561
Potential:      +33.366489
External:        +0.000000
XC:             +73.434111
Entropy (-ST):   -2.646911
Local:           -3.531839
--------------------------
Free energy:   -136.445712
Extrapolated:  -135.122256

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.48705    1.49352
  0   352     -0.46580    1.40903
  0   353     -0.43915    1.29240
  0   354     -0.42158    1.21016

  1   351     -0.42360    1.21977
  1   352     -0.40625    1.13583
  1   353     -0.38359    1.02339
  1   354     -0.37621    0.98648


Fermi level: -0.37891

No gap

Forces in eV/Ang:
  0 Pd   -0.02540    0.00254    0.24991
  1 Pd   -0.02114    0.02730    0.23879
  2 Pd    0.09081   -0.01049    0.02309
  3 Pd    0.00184    0.05969    0.01775
  4 Pd   -0.06828    0.02505   -0.13790
  5 Pd    0.04081    0.06593   -0.14340
  6 Pd   -0.07344    0.04316    0.10243
  7 Pd   -0.03720    0.03114    0.03278
  8 Pd    0.08721   -0.00544   -0.00936
  9 Pd   -0.01777   -0.03174   -0.12662
 10 Pd   -0.02233    0.03522   -0.01556
 11 Pd    0.04796   -0.03179   -0.06782
 12 Pd   -0.10701   -0.00425    0.05557
 13 Pd    0.04434    0.04328    0.08796
 14 Au   -0.03246   -0.05879    0.17538
 15 Pd    0.03317    0.03844   -0.08440
 16 Pd    0.09049   -0.03567   -0.03700
 17 Pd    0.13472    0.06469    0.07504
 18 Au    0.07112   -0.02435    0.18811
 19 Pd    0.02246   -0.00164    0.08078
 20 Au   -0.05823    0.10106    0.13502
 21 Pd   -0.04881    0.07474   -0.07721
 22 Au    0.02230    0.02715   -0.06646
 23 Pd   -0.20937    0.08219   -0.21095
 24 Pd    0.02497   -0.05637    0.16876
 25 Au    0.15744   -0.10878   -0.03857
 26 Au    0.03341   -0.05980   -0.10557
 27 Pd   -0.01000   -0.06776    0.08725
 28 Au   -0.03936    0.05650   -0.24485
 29 Pd   -0.05591   -0.00221   -0.09591
 30 Pd   -0.10375    0.00190   -0.04305
 31 Pd   -0.03092    0.09913    0.02821
 32 Pd    0.01467   -0.03887   -0.07869
 33 Pd   -0.00352   -0.03515    0.01597
 34 Au    0.03310    0.00080   -0.18031
 35 Pd   -0.05186   -0.01166    0.02336
 36 Pd    0.05563   -0.03696   -0.05085
 37 Au   -0.00883    0.03891    0.01888
 38 Pd    0.02044    0.01200   -0.03690
 39 Pd   -0.11146    0.07470    0.09096
 40 Pd   -0.07357   -0.15910    0.16612
 41 Pd    0.05563   -0.02739    0.01740
 42 Pd    0.03071   -0.07418    0.12013
 43 Pd    0.06693   -0.06898    0.10347
 44 Pd    0.03762    0.01550   -0.12679
 45 Pd   -0.03465   -0.11944   -0.11348
 46 Pd    0.03851    0.04875   -0.25219

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281573    0.003418   10.079153    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076771    2.209928   10.087367    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.606023    4.012993   10.845870    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794001    1.874390   10.829440    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268832    3.673800   11.597252    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499395    1.497211   11.598007    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.951321    3.304629   12.441444    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151627    1.120127   12.471899    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.728971    2.925879   13.248314    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882631    0.753908   13.272400    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378345    2.568453   14.092163    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.629611    0.377956   14.108093    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.031039    2.199101   14.889234    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.276894   -0.002981   14.896332    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.806687    1.821289   15.735172    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.626532    4.056549   15.726787    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.524945    1.470520   16.542367    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.302284    3.700929   16.584208    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171914    1.107423   17.463160    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967552    3.325773   17.409691    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860283    0.742160   18.281814    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700143    2.981879   18.185548    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.606061    0.369936   19.014889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.322730    2.577605   18.930587    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871968    4.369448   10.074706    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.704402    6.571207    9.976757    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.167388    8.415186   10.751262    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.388938    6.207688   10.850114    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.875968    8.094839   11.524514    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047096    5.825548   11.585817    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567471    7.709684   12.470231    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.772812    5.482843   12.447310    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.255344    7.307386   13.285090    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494587    5.120612   13.286700    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.962847    6.972581   14.096031    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.135905    4.748534   14.106745    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.713460    6.604208   14.906790    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.866386    4.402930   14.917625    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385390    6.227117   15.736064    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.135572    8.410494   15.725019    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.042724    5.826151   16.634942    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.900956    8.015982   16.558364    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.776788    5.484537   17.428932    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584856    7.652956   17.406322    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493980    5.129775   18.134439    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273254    7.281193   18.149082    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.983485    6.977613   18.917277    ( 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 16:55:40  -136.772871  -1.82
iter:   2 16:56:52  -135.598893  -2.30  -2.20
iter:   3 16:58:16  -135.887962  -2.94  -2.49
iter:   4 16:59:44  -135.404781  -3.28  -2.30
iter:   5 17:01:11  -135.268023  -3.73  -2.56
iter:   6 17:02:27  -135.242396c -3.89  -2.84
iter:   7 17:03:33  -135.233534c -4.11  -2.97
iter:   8 17:04:42  -135.231450c -4.24  -3.09
iter:   9 17:05:50  -135.230444c -4.84  -3.23
iter:  10 17:06:58  -135.248090c -4.72  -3.30
iter:  11 17:08:07  -135.230106c -4.79  -3.06
iter:  12 17:09:14  -135.229279c -5.25  -3.49
iter:  13 17:10:41  -135.229488c -5.59  -3.61
iter:  14 17:11:58  -135.229007c -5.64  -3.68
iter:  15 17:13:20  -135.228689c -5.63  -3.86
iter:  16 17:14:53  -135.228721c -6.04  -4.10c
iter:  17 17:16:23  -135.228755c -6.41  -4.04c
iter:  18 17:17:30  -135.228538c -6.66  -4.05c
iter:  19 17:18:33  -135.228572c -6.85  -4.25c
iter:  20 17:19:38  -135.228497c -6.93  -4.28c
iter:  21 17:20:41  -135.228479c -7.03  -4.42c
iter:  22 17:21:46  -135.228498c -7.32  -4.55c
iter:  23 17:22:50  -135.228563c -7.35  -4.60c
iter:  24 17:24:13  -135.228512c -7.46c -4.36c

Converged after 24 iterations.

Dipole moment: (-157.344044, -0.042451, 0.049652) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -236.092936
Potential:      +32.394288
External:        +0.000000
XC:             +73.338619
Entropy (-ST):   -2.628729
Local:           -3.554118
--------------------------
Free energy:   -136.542876
Extrapolated:  -135.228512

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49039    1.47045
  0   352     -0.47510    1.40883
  0   353     -0.44985    1.29853
  0   354     -0.42749    1.19365

  1   351     -0.43182    1.21441
  1   352     -0.41350    1.12553
  1   353     -0.39246    1.02097
  1   354     -0.38485    0.98294


Fermi level: -0.38826

No gap

Forces in eV/Ang:
  0 Pd   -0.00472   -0.02276    0.07449
  1 Pd   -0.01921   -0.01604    0.06867
  2 Pd    0.01796    0.03453   -0.04768
  3 Pd    0.00528   -0.01698    0.00310
  4 Pd   -0.02493    0.01278   -0.04507
  5 Pd   -0.02158   -0.00668   -0.06935
  6 Pd   -0.01721    0.05173    0.24025
  7 Pd    0.01178   -0.03605    0.09547
  8 Pd   -0.06833   -0.02168    0.10190
  9 Pd    0.01265   -0.03255   -0.00904
 10 Pd   -0.00018    0.01080   -0.00673
 11 Pd   -0.07596   -0.02896   -0.07096
 12 Pd    0.04560    0.00773    0.12724
 13 Pd    0.02764    0.00689    0.08575
 14 Au   -0.04761   -0.04405    0.00843
 15 Pd   -0.04789   -0.07359   -0.06016
 16 Pd    0.01416   -0.04137   -0.08216
 17 Pd    0.06522   -0.06645    0.00669
 18 Au    0.02283   -0.01553    0.10183
 19 Pd    0.04061   -0.05577    0.04485
 20 Au    0.02382    0.04770    0.06983
 21 Pd   -0.08098   -0.02794   -0.05862
 22 Au   -0.03129    0.03001   -0.07784
 23 Pd   -0.10037    0.09108   -0.04278
 24 Pd    0.05191    0.01463    0.03703
 25 Au    0.08141   -0.09296   -0.01502
 26 Au    0.02358   -0.03290   -0.03723
 27 Pd   -0.01196   -0.00289    0.00456
 28 Au    0.01370   -0.00592   -0.13853
 29 Pd    0.00385    0.05099   -0.01426
 30 Pd   -0.09868   -0.01815    0.00658
 31 Pd   -0.02015    0.09796    0.03077
 32 Pd    0.04217    0.04602   -0.04737
 33 Pd   -0.02177    0.01814   -0.01798
 34 Au   -0.02324    0.03135   -0.03737
 35 Pd    0.05550    0.04017   -0.01552
 36 Pd   -0.05371   -0.00951    0.01429
 37 Au   -0.00431   -0.01517    0.05855
 38 Pd    0.02911    0.02961   -0.11383
 39 Pd    0.09421    0.03938    0.01884
 40 Pd    0.05222   -0.03871   -0.09873
 41 Pd   -0.00895    0.01347   -0.13787
 42 Pd    0.02142   -0.02797   -0.01746
 43 Pd   -0.00524    0.02431    0.03605
 44 Pd    0.01141    0.00178   -0.00430
 45 Pd    0.01631   -0.00853    0.02909
 46 Pd    0.00830    0.05553   -0.02708

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.280600    0.001018   10.102285    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074066    2.209741   10.110531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612020    4.015030   10.843428    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794821    1.878292   10.831329    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263059    3.676955   11.584243    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.499043    1.501257   11.581951    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.945216    3.312663   12.471394    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149279    1.118621   12.486044    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.726517    2.922406   13.257463    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882403    0.751721   13.268363    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377337    2.570838   14.090479    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.625845    0.375104   14.099292    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.029522    2.200043   14.902985    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280690   -0.001680   14.906315    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.801756    1.813433   15.739355    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.625646    4.051056   15.716683    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.532959    1.465254   16.529928    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315398    3.698073   16.589820    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175294    1.105987   17.489703    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.972323    3.322025   17.420893    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.858098    0.751051   18.303304    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690256    2.985641   18.175838    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.604657    0.374592   19.004137    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.299276    2.591957   18.911718    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878997    4.366992   10.091157    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.721893    6.554707    9.971455    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.169645    8.408467   10.736708    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387921    6.203540   10.855870    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.877515    8.099007   11.489354    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043166    5.827492   11.576086    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553645    7.709139   12.471684    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.770193    5.495285   12.450400    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.257893    7.309923   13.278618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492842    5.121122   13.285814    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.959277    6.977711   14.087972    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.136915    4.751567   14.106378    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.713261    6.603316   14.906537    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.865116    4.402401   14.925443    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.389648    6.230759   15.721199    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.140300    8.414711   15.727778    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.044011    5.814093   16.634969    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.904327    8.011815   16.541821    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780954    5.478275   17.435311    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587856    7.649788   17.416442    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497062    5.130234   18.124635    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.273770    7.272376   18.145411    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.986374    6.987229   18.898062    ( 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 17:26:15  -135.389637  -2.35
iter:   2 17:27:19  -135.650119  -3.08  -2.73
iter:   3 17:28:23  -135.457286c -3.35  -2.45
iter:   4 17:29:28  -135.283586  -4.01  -2.60
iter:   5 17:30:42  -135.278752c -4.43  -3.11
iter:   6 17:32:19  -135.276884c -4.68  -3.20
iter:   7 17:33:50  -135.275451c -4.66  -3.29
iter:   8 17:35:06  -135.275459c -4.98  -3.50
iter:   9 17:36:14  -135.278267c -5.24  -3.61
iter:  10 17:37:18  -135.275018c -5.51  -3.42
iter:  11 17:38:24  -135.274583c -5.53  -3.70
iter:  12 17:39:27  -135.274360c -5.90  -3.88
iter:  13 17:40:27  -135.274261c -6.15  -3.98
iter:  14 17:41:36  -135.274213c -6.31  -4.11c
iter:  15 17:42:47  -135.274293c -6.45  -4.26c
iter:  16 17:43:56  -135.274221c -6.73  -4.21c
iter:  17 17:45:01  -135.274241c -7.00  -4.27c
iter:  18 17:46:12  -135.274240c -7.24  -4.45c
iter:  19 17:47:22  -135.274263c -7.43c -4.51c

Converged after 19 iterations.

Dipole moment: (-157.244689, 0.082005, 0.047877) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -235.999273
Potential:      +32.247689
External:        +0.000000
XC:             +73.319216
Entropy (-ST):   -2.617231
Local:           -3.533279
--------------------------
Free energy:   -136.582878
Extrapolated:  -135.274263

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.49553    1.46382
  0   352     -0.47939    1.39821
  0   353     -0.45700    1.30001
  0   354     -0.43330    1.18877

  1   351     -0.43709    1.20697
  1   352     -0.42074    1.12756
  1   353     -0.39879    1.01849
  1   354     -0.39217    0.98538


Fermi level: -0.39509

No gap

Forces in eV/Ang:
  0 Pd    0.01188   -0.02988   -0.00254
  1 Pd    0.01220   -0.01226    0.05035
  2 Pd   -0.02829   -0.00610   -0.00141
  3 Pd   -0.02425   -0.00870    0.03109
  4 Pd    0.01639   -0.00826    0.02470
  5 Pd   -0.03395   -0.00196    0.00722
  6 Pd    0.00557    0.01594    0.10279
  7 Pd    0.02098   -0.02875    0.08206
  8 Pd   -0.06647    0.00911    0.02290
  9 Pd    0.00518   -0.01771   -0.02642
 10 Pd    0.02108    0.00233   -0.03261
 11 Pd   -0.04965   -0.00457   -0.08006
 12 Pd    0.03996   -0.01404    0.12110
 13 Pd    0.00917   -0.01200    0.04885
 14 Au   -0.02369   -0.03054   -0.00163
 15 Pd   -0.01608   -0.05100   -0.00488
 16 Pd   -0.01953   -0.02731   -0.05129
 17 Pd   -0.00457   -0.05510   -0.03329
 18 Au   -0.00737   -0.02239    0.05808
 19 Pd    0.01456   -0.03738    0.04330
 20 Au    0.02812    0.00696    0.03320
 21 Pd   -0.05243   -0.05207   -0.03787
 22 Au   -0.03228    0.02718   -0.07926
 23 Pd   -0.03494    0.05375    0.02363
 24 Pd    0.01693    0.00968    0.02994
 25 Au    0.02930   -0.04357   -0.02159
 26 Au    0.01075    0.00439   -0.00316
 27 Pd    0.01050    0.03328   -0.01217
 28 Au    0.02220   -0.03679   -0.07633
 29 Pd    0.03397    0.03239    0.01137
 30 Pd   -0.03594   -0.00734    0.03627
 31 Pd   -0.01644    0.03656    0.02842
 32 Pd    0.00779    0.06329   -0.03690
 33 Pd   -0.01982    0.01487   -0.02520
 34 Au   -0.01016   -0.00895   -0.04848
 35 Pd    0.02867    0.02878   -0.02699
 36 Pd   -0.04479   -0.00974    0.04005
 37 Au    0.01635    0.01636    0.06453
 38 Pd    0.01087   -0.00447   -0.04329
 39 Pd    0.07261    0.01268    0.04114
 40 Pd    0.05763    0.02427   -0.11249
 41 Pd   -0.01106    0.02294   -0.07146
 42 Pd    0.00602    0.02541   -0.05006
 43 Pd   -0.02262    0.03150   -0.00530
 44 Pd   -0.00021    0.00743   -0.02100
 45 Pd    0.04322    0.01936    0.02342
 46 Pd    0.00520    0.03127    0.01531

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281997   -0.004636   10.117946    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074954    2.208630   10.135504    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.611569    4.013495   10.844236    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.791107    1.881526   10.838080    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262214    3.677560   11.579581    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.494522    1.505094   11.573238    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941730    3.319132   12.499565    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.149884    1.114893   12.506152    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717848    2.922299   13.262657    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882200    0.748870   13.260629    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379964    2.572710   14.083895    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.619265    0.373648   14.082529    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.031664    2.197984   14.927301    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283871   -0.002907   14.917928    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.796466    1.804112   15.742643    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.625386    4.042546   15.710711    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.536011    1.458642   16.515631    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322216    3.690790   16.588888    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.175702    1.101904   17.516649    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.976366    3.316081   17.435316    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859209    0.757167   18.323574    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677906    2.982190   18.164560    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.600085    0.381373   18.986246    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.278809    2.607880   18.901381    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884691    4.365359   10.108680    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.737274    6.538669    9.964035    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.171979    8.405307   10.725545    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389561    6.205526   10.858803    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.881628    8.096998   11.454014    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.045047    5.831309   11.570136    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541639    7.708619   12.478547    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.766362    5.506211   12.455963    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258714    7.319717   13.269612    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489383    5.122800   13.282003    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.956029    6.978657   14.074703    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.138864    4.756422   14.102579    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.709198    6.601419   14.912008    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.867018    4.405792   14.939415    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.393367    6.231294   15.708200    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150245    8.418159   15.736138    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.051253    5.809724   16.622915    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906156    8.011063   16.524308    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784306    5.478706   17.433925    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.587191    7.650543   17.422344    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.499083    5.131812   18.112424    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280361    7.268145   18.143934    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.989346    6.997441   18.884880    ( 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 17:49:19  -135.433504  -2.33
iter:   2 17:50:52  -135.467380  -3.10  -2.67
iter:   3 17:52:13  -135.646811c -3.35  -2.61
iter:   4 17:53:42  -135.313152c -3.84  -2.46
iter:   5 17:54:58  -135.305830c -4.39  -3.06
iter:   6 17:56:06  -135.303338c -4.53  -3.17
iter:   7 17:57:12  -135.302810c -4.64  -3.30
iter:   8 17:58:19  -135.303012c -5.03  -3.46
iter:   9 17:59:48  -135.306364c -5.18  -3.55
iter:  10 18:01:10  -135.302226c -5.38  -3.38
iter:  11 18:02:20  -135.301577c -5.48  -3.69
iter:  12 18:03:29  -135.301352c -5.88  -3.90
iter:  13 18:04:55  -135.301270c -6.16  -3.99
iter:  14 18:06:30  -135.301214c -6.23  -4.09c
iter:  15 18:07:52  -135.301256c -6.40  -4.24c
iter:  16 18:09:28  -135.301307c -6.74  -4.32c
iter:  17 18:11:00  -135.301323c -7.07  -4.25c
iter:  18 18:12:06  -135.301328c -7.19  -4.35c
iter:  19 18:13:11  -135.301357c -7.35  -4.48c
iter:  20 18:14:31  -135.301365c -7.32  -4.54c
iter:  21 18:15:57  -135.301367c -7.73c -4.65c

Converged after 21 iterations.

Dipole moment: (-156.869374, 0.341416, 0.049849) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -235.348399
Potential:      +31.676446
External:        +0.000000
XC:             +73.194607
Entropy (-ST):   -2.610606
Local:           -3.518719
--------------------------
Free energy:   -136.606670
Extrapolated:  -135.301367

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50227    1.46483
  0   352     -0.48328    1.38720
  0   353     -0.46309    1.29819
  0   354     -0.43997    1.18961

  1   351     -0.44189    1.19887
  1   352     -0.42805    1.13158
  1   353     -0.40547    1.01942
  1   354     -0.39915    0.98783


Fermi level: -0.40158

No gap

Forces in eV/Ang:
  0 Pd    0.00658   -0.00786   -0.02319
  1 Pd    0.01946   -0.00872    0.02522
  2 Pd   -0.01776   -0.01312    0.00762
  3 Pd   -0.01838   -0.02498    0.01805
  4 Pd    0.02308   -0.00365    0.04504
  5 Pd   -0.00779   -0.01690    0.03266
  6 Pd    0.00744   -0.00834    0.01149
  7 Pd    0.00684   -0.00252    0.02045
  8 Pd   -0.03467    0.02791    0.00658
  9 Pd    0.00049   -0.00295    0.01132
 10 Pd    0.00703   -0.00406   -0.01436
 11 Pd   -0.02196    0.01392   -0.03720
 12 Pd    0.02245   -0.01385    0.05672
 13 Pd   -0.00500   -0.01970    0.02100
 14 Au    0.00563    0.00017   -0.04537
 15 Pd    0.01339   -0.02509    0.00271
 16 Pd   -0.01228    0.00604   -0.01780
 17 Pd   -0.02931   -0.01656   -0.03891
 18 Au   -0.03786   -0.01543    0.02855
 19 Pd   -0.03169    0.00743    0.03189
 20 Au   -0.01553   -0.01637    0.00641
 21 Pd    0.00021   -0.01061   -0.00531
 22 Au   -0.00411    0.01670   -0.04385
 23 Pd    0.01120    0.00851    0.03432
 24 Pd   -0.01364    0.00679    0.00459
 25 Au   -0.00735   -0.00315   -0.02093
 26 Au    0.01684    0.02176    0.00380
 27 Pd    0.01940    0.01127   -0.02833
 28 Au    0.02130   -0.03140   -0.03724
 29 Pd    0.02145    0.00487    0.01003
 30 Pd    0.01478    0.00062    0.01538
 31 Pd    0.00293   -0.01594    0.01816
 32 Pd   -0.00873    0.03057    0.01515
 33 Pd   -0.01282    0.01226   -0.00420
 34 Au   -0.00400    0.00412   -0.03648
 35 Pd   -0.00056    0.00479   -0.01561
 36 Pd   -0.00332    0.00322    0.01475
 37 Au    0.01872   -0.01166    0.02884
 38 Pd    0.01038   -0.00680    0.01600
 39 Pd    0.01521   -0.03140    0.00615
 40 Pd    0.01466    0.04285   -0.05485
 41 Pd   -0.01274    0.01176   -0.01811
 42 Pd   -0.00199    0.03764   -0.02325
 43 Pd    0.00447    0.01426   -0.02098
 44 Pd   -0.01143    0.01794   -0.02134
 45 Pd    0.02442    0.01459    0.00106
 46 Pd    0.00616   -0.01297    0.01943

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282845   -0.006753   10.120141    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077221    2.207345   10.145223    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.610076    4.011880   10.844976    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.788276    1.879125   10.841603    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.264274    3.677548   11.583078    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492874    1.503940   11.574184    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.941398    3.319989   12.508926    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150649    1.113831   12.513300    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.711893    2.925533   13.265428    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882230    0.747567   13.260079    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381099    2.572827   14.080868    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614946    0.374724   14.073978    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.034624    2.195976   14.940083    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.284299   -0.005307   14.923897    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.795665    1.801771   15.738382    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.626838    4.037428   15.708835    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.535807    1.457715   16.509838    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.321209    3.687263   16.584412    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.171551    1.099007   17.527252    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973508    3.315564   17.442823    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.857153    0.757228   18.329595    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.674801    2.980651   18.160935    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.598692    0.385107   18.976532    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.274349    2.613091   18.902038    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.884613    4.365712   10.113738    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.740803    6.533886    9.959685    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.174946    8.406793   10.722902    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.392121    6.206720   10.856310    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.884968    8.093080   11.440089    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.047659    5.832961   11.569515    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539876    7.708469   12.481450    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.765751    5.507572   12.459642    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.258216    7.325379   13.269198    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486956    5.124620   13.280802    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.954850    6.979815   14.066495    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.139288    4.758144   14.099985    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.708034    6.601263   14.914561    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869580    4.404833   14.946098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395778    6.230950   15.706610    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.154058    8.415470   15.738875    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.054302    5.812970   16.614134    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.905146    8.012237   16.517653    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785053    5.482759   17.431483    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588104    7.652188   17.421763    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498320    5.134472   18.106751    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.284461    7.268335   18.143341    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.990968    6.998381   18.883095    ( 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 18:18:01  -135.351533  -3.08
iter:   2 18:19:15  -135.363390  -3.63  -2.90
iter:   3 18:21:04  -135.419251c -3.93  -2.88
iter:   4 18:22:21  -135.309575c -4.40  -2.70
iter:   5 18:23:26  -135.308144c -5.13  -3.40
iter:   6 18:24:29  -135.307676c -5.19  -3.51
iter:   7 18:25:43  -135.307865c -5.39  -3.67
iter:   8 18:26:54  -135.307965c -5.75  -3.82
iter:   9 18:27:57  -135.308154c -5.98  -3.91
iter:  10 18:29:02  -135.307833c -6.16  -3.87
iter:  11 18:30:05  -135.307493c -6.24  -3.95
iter:  12 18:31:11  -135.307412c -6.55  -4.22c
iter:  13 18:32:15  -135.307375c -6.94  -4.35c
iter:  14 18:33:21  -135.307390c -6.91  -4.45c
iter:  15 18:34:52  -135.307430c -7.02  -4.60c
iter:  16 18:36:22  -135.307441c -7.54c -4.70c

Converged after 16 iterations.

Dipole moment: (-156.706219, 0.450257, 0.051649) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9864478.573103)

Kinetic:       -234.733831
Potential:      +31.132359
External:        +0.000000
XC:             +73.114915
Entropy (-ST):   -2.610577
Local:           -3.515595
--------------------------
Free energy:   -136.612729
Extrapolated:  -135.307441

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   351     -0.50359    1.46798
  0   352     -0.48337    1.38543
  0   353     -0.46331    1.29690
  0   354     -0.44073    1.19085

  1   351     -0.44194    1.19667
  1   352     -0.42876    1.13256
  1   353     -0.40625    1.02082
  1   354     -0.39959    0.98749


Fermi level: -0.40209

No gap

Forces in eV/Ang:
  0 Pd    0.00963   -0.00099   -0.00519
  1 Pd    0.00942   -0.00140    0.01197
  2 Pd   -0.00623   -0.01268    0.02131
  3 Pd   -0.00357   -0.00480    0.01956
  4 Pd    0.00657    0.00104    0.03548
  5 Pd    0.00144   -0.00767    0.03207
  6 Pd    0.00444   -0.01099   -0.00593
  7 Pd    0.00222    0.00088    0.00483
  8 Pd    0.00137    0.01706   -0.01847
  9 Pd   -0.00516    0.00083   -0.00065
 10 Pd    0.00114   -0.00637   -0.00822
 11 Pd    0.00389    0.00695   -0.01915
 12 Pd   -0.00341   -0.01468    0.01716
 13 Pd   -0.00755   -0.00408   -0.00044
 14 Au    0.00506    0.00225    0.00166
 15 Pd    0.01447    0.00441    0.00358
 16 Pd   -0.00710    0.01266   -0.00616
 17 Pd   -0.02233    0.00311   -0.01662
 18 Au   -0.02544   -0.00133    0.00882
 19 Pd   -0.02786    0.01288    0.01587
 20 Au   -0.01648   -0.01149   -0.01663
 21 Pd    0.00098    0.00720   -0.01665
 22 Au   -0.00281    0.00470   -0.02691
 23 Pd    0.01466    0.00889    0.01189
 24 Pd   -0.01295   -0.00481    0.00795
 25 Au   -0.00389   -0.00022   -0.00146
 26 Au   -0.00153    0.00768    0.01411
 27 Pd    0.01465    0.00492   -0.00126
 28 Au    0.02035   -0.02077   -0.01189
 29 Pd    0.00321   -0.00288    0.00527
 30 Pd    0.02244   -0.00303   -0.00690
 31 Pd    0.01242   -0.01831   -0.00344
 32 Pd   -0.01644   -0.00007    0.00429
 33 Pd    0.00509    0.01048   -0.00248
 34 Au    0.01149   -0.00487   -0.01587
 35 Pd   -0.00387   -0.00330   -0.00174
 36 Pd    0.00837    0.00469   -0.00037
 37 Au   -0.00337    0.00246    0.00865
 38 Pd   -0.00294   -0.01315    0.01081
 39 Pd   -0.00590   -0.01351    0.00538
 40 Pd    0.00065    0.02235   -0.02406
 41 Pd   -0.01145    0.00802   -0.00267
 42 Pd   -0.00026    0.01723   -0.01036
 43 Pd    0.00277    0.00384   -0.01965
 44 Pd   -0.00470    0.00411   -0.01613
 45 Pd    0.01456    0.00177   -0.00271
 46 Pd    0.00350   -0.01145    0.00215

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    38.849    38.849   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    138.657   138.657   1.3% ||
Hamiltonian:                                25.805     0.090   0.0% |
 Atomic:                                     8.432     7.670   0.1% |
  XC Correction:                             0.762     0.762   0.0% |
 Calculate atomic Hamiltonians:             11.748    11.748   0.1% |
 Communicate:                                0.152     0.152   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 5.331     5.331   0.0% |
LCAO initialization:                       109.105     0.360   0.0% |
 LCAO eigensolver:                           7.240     0.004   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.015     0.015   0.0% |
  Orbital Layouts:                           0.714     0.714   0.0% |
  Potential matrix:                          6.310     6.310   0.1% |
  Sum over cells:                            0.087     0.087   0.0% |
 LCAO to grid:                             100.150   100.150   0.9% |
 Set positions (LCAO WFS):                   1.356     0.306   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.725     0.725   0.0% |
  ST tci:                                    0.256     0.256   0.0% |
  mktci:                                     0.065     0.065   0.0% |
PWDescriptor:                                0.617     0.617   0.0% |
Redistribute:                                0.041     0.041   0.0% |
SCF-cycle:                               10524.742  1165.364  10.7% |---|
 Davidson:                                7982.931  1448.020  13.3% |----|
  Apply H:                                 844.914   829.054   7.6% |--|
   HMM T:                                   15.861    15.861   0.1% |
  Subspace diag:                          1381.480     0.039   0.0% |
   calc_h_matrix:                         1037.610   218.704   2.0% ||
    Apply H:                               818.906   803.340   7.4% |--|
     HMM T:                                 15.566    15.566   0.1% |
   diagonalize:                             37.388    37.388   0.3% |
   rotate_psi:                             306.442   306.442   2.8% ||
  calc. matrices:                         3004.107  1366.636  12.6% |----|
   Apply H:                               1637.471  1606.406  14.8% |-----|
    HMM T:                                  31.065    31.065   0.3% |
  diagonalize:                             718.539   718.539   6.6% |--|
  rotate_psi:                              585.871   585.871   5.4% |-|
 Density:                                  861.757     0.007   0.0% |
  Atomic density matrices:                   7.940     7.940   0.1% |
  Mix:                                     310.517   310.517   2.9% ||
  Multipole moments:                         0.125     0.125   0.0% |
  Pseudo density:                          543.167   543.160   5.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              487.772     2.228   0.0% |
  Atomic:                                  122.884   106.749   1.0% |
   XC Correction:                           16.135    16.135   0.1% |
  Calculate atomic Hamiltonians:           241.839   241.839   2.2% ||
  Communicate:                               2.338     2.338   0.0% |
  Poisson:                                   1.205     1.205   0.0% |
  XC 3D grid:                              117.278   117.278   1.1% |
 Orthonormalize:                            26.917     0.003   0.0% |
  calc_s_matrix:                             4.546     4.546   0.0% |
  inverse-cholesky:                          0.472     0.472   0.0% |
  projections:                              15.357    15.357   0.1% |
  rotate_psi_s:                              6.540     6.540   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      48.115    48.115   0.4% |
-------------------------------------------------------------------
Total:                                             10885.933 100.0%

Memory usage: 1.30 GiB
Date: Wed Mar 22 18:36:45 2023
