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

User:   lacmarco@node493.cluster
Date:   Wed Mar 22 23:13:57 2023
Arch:   x86_64
Pid:    18810
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.74 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 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 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 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     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 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 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 Au    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 23:18:02  -178.214422
iter:   2 23:19:29  -168.520401  -1.29  -1.20
iter:   3 23:20:57  -180.754543  -1.46  -1.26
iter:   4 23:22:26  -160.199653  -1.45  -1.22
iter:   5 23:23:55  -150.475252  -0.66  -1.32
iter:   6 23:25:24  -144.267447  -1.59  -1.66
iter:   7 23:26:52  -140.357200  -2.08  -1.79
iter:   8 23:28:21  -138.930697  -1.88  -1.84
iter:   9 23:29:52  -139.392494  -2.46  -1.96
iter:  10 23:31:25  -138.061549  -2.55  -1.98
iter:  11 23:32:57  -137.999722  -2.86  -2.12
iter:  12 23:34:29  -137.922697c -3.01  -2.22
iter:  13 23:36:00  -137.720054c -3.43  -2.25
iter:  14 23:37:31  -137.673665c -3.30  -2.34
iter:  15 23:39:02  -137.570825c -3.31  -2.42
iter:  16 23:40:32  -137.422452c -3.72  -2.47
iter:  17 23:42:03  -137.399734c -3.69  -2.68
iter:  18 23:43:34  -137.407779c -4.09  -2.85
iter:  19 23:45:05  -137.386702c -4.30  -2.81
iter:  20 23:46:38  -137.374966c -4.52  -2.98
iter:  21 23:48:11  -137.383365c -4.89  -3.09
iter:  22 23:49:44  -137.372240c -4.76  -3.12
iter:  23 23:51:16  -137.371537c -4.97  -3.29
iter:  24 23:52:48  -137.372650c -5.32  -3.51
iter:  25 23:54:21  -137.372226c -5.70  -3.48
iter:  26 23:55:53  -137.371011c -6.18  -3.60
iter:  27 23:57:26  -137.371707c -5.51  -3.73
iter:  28 23:58:58  -137.370723c -6.34  -3.79
iter:  29 00:00:31  -137.371116c -6.54  -3.96
iter:  30 00:02:05  -137.370660c -6.23  -3.95
iter:  31 00:03:38  -137.371010c -6.50  -4.19c
iter:  32 00:05:11  -137.370487c -6.84  -4.02c
iter:  33 00:06:45  -137.370633c -7.51c -4.35c

Converged after 33 iterations.

Dipole moment: (-155.812091, 2.115484, -0.002810) |e|*Ang

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

Kinetic:       -226.628065
Potential:      +24.579173
External:        +0.000000
XC:             +69.435705
Entropy (-ST):   -2.675268
Local:           -3.419812
--------------------------
Free energy:   -138.708267
Extrapolated:  -137.370633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38404    1.49557
  0   358     -0.37110    1.44522
  0   359     -0.36652    1.42670
  0   360     -0.31179    1.18019

  1   357     -0.32768    1.25581
  1   358     -0.31121    1.17741
  1   359     -0.28852    1.06575
  1   360     -0.25973    0.92207


Fermi level: -0.27535

No gap

Forces in eV/Ang:
  0 Pd    0.02001   -0.14285    0.41882
  1 Au    0.13819   -0.15490   -0.13878
  2 Pd   -0.23786   -0.03659   -0.02992
  3 Pd    0.12375    0.11167    0.12890
  4 Au   -0.24515   -0.23685   -0.86602
  5 Pd   -0.08055   -0.00154   -0.22134
  6 Pd    0.25937   -0.19338   -0.07508
  7 Pd   -0.09333   -0.22061    0.11703
  8 Pd    0.01529   -0.23711   -0.05442
  9 Pd   -0.10448    0.21163    0.12508
 10 Pd   -0.10487   -0.38249    0.32224
 11 Pd    0.18202    0.22466    0.24065
 12 Pd   -0.04556   -0.31848   -0.00431
 13 Pd    0.04831    0.11677   -0.24119
 14 Pd    0.01854   -0.09808    0.01435
 15 Pd    0.04123   -0.07357    0.18100
 16 Pd   -0.01577    0.11741    0.05413
 17 Pd   -0.06900   -0.22626    0.08125
 18 Pd    0.12810    0.06943    0.21244
 19 Pd    0.11110   -0.19140    0.32943
 20 Pd    0.03085   -0.03573   -0.17012
 21 Pd    0.04541   -0.05112   -0.13214
 22 Pd   -0.14852    0.13867   -0.38041
 23 Pd   -0.11014   -0.01513   -0.41562
 24 Pd    0.21701   -0.07025    0.29102
 25 Pd    0.18202   -0.09082    0.34149
 26 Pd   -0.15734    0.02364    0.00913
 27 Pd   -0.18729    0.26486   -0.13975
 28 Au    0.18356    0.28560   -0.81879
 29 Au   -0.01271    0.07971   -1.07151
 30 Pd    0.07162    0.19338   -0.06709
 31 Pd    0.18107   -0.12891   -0.31354
 32 Pd   -0.21000    0.40432    0.06793
 33 Au   -0.35908    0.12194    0.06647
 34 Au    0.08356    0.40948    0.46673
 35 Au   -0.16422   -0.20377    0.53611
 36 Pd    0.11040    0.11728   -0.05347
 37 Au    0.29149   -0.26514    0.12666
 38 Pd   -0.02755    0.10522    0.11725
 39 Pd   -0.12215    0.15484    0.07684
 40 Pd    0.04194    0.13328    0.34547
 41 Pd   -0.07143    0.06663    0.18787
 42 Pd    0.03080   -0.08246    0.36232
 43 Au    0.01793   -0.02123    0.60824
 44 Pd   -0.09610   -0.12251   -0.12454
 45 Pd    0.11037    0.13506   -0.11309
 46 Au   -0.01107   -0.00831    0.02199
 47 Pd   -0.01154    0.12519   -0.41079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282887   -0.014285   10.041882    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.089891    2.183155    9.986122    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564321    4.027190   10.816395    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.805296    1.843371   10.832277    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.256371    3.640724   11.552171    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477645    1.465609   11.616639    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.999602    3.278629   12.450652    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169146    1.077261   12.469863    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.692043    2.907816   13.272105    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884880    0.754045   13.290055    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.372805    2.526837   14.129157    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606309    0.388907   14.120999    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071516    2.166797   14.915889    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.285717    0.011677   14.892201    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794775    1.822396   15.737141    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592229    4.023492   15.753807    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484123    1.477505   16.560506    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.273986    3.641782   16.563218    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.191289    1.106265   17.395724    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984775    3.278827   17.407423    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.898413    0.729309   18.176854    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695055    2.926415   18.180652    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573254    0.380307   18.975212    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372279    2.563573   18.971690    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892959    4.390265   10.029102    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684646    6.586853   10.034149    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162745    8.430503   10.820300    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.364564    6.255980   10.805412    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.889615    8.090258   11.556894    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.074801    5.871025   11.531622    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.571200    7.714596   12.451451    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.786958    5.483722   12.426806    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.259886    7.369248   13.284340    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.449792    5.142365   13.284194    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982021    7.003324   14.143606    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162057    4.743354   14.150544    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677484    6.607663   14.910973    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.900408    4.370776   14.928986    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380538    6.240016   15.747431    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.166264    8.443624   15.743390    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080266    5.876381   16.589640    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.864115    8.068361   16.573880    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771932    5.488366   17.410712    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.565831    7.693134   17.435304    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.476090    5.117920   18.181412    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291923    7.342323   18.182557    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.177372    4.762900   19.015452    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972511    6.974895   18.972174    ( 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 00:09:02  -150.927504  -1.22
iter:   2 00:10:37  -205.544446  -0.98  -1.71
iter:   3 00:12:12  -145.370873  -1.61  -1.34
iter:   4 00:13:46  -139.573775  -2.03  -1.89
iter:   5 00:15:22  -138.390319  -2.65  -2.18
iter:   6 00:16:58  -138.101487  -2.57  -2.36
iter:   7 00:18:34  -138.015695  -3.25  -2.42
iter:   8 00:20:11  -137.907727c -3.64  -2.50
iter:   9 00:21:47  -137.814950c -3.61  -2.60
iter:  10 00:23:25  -137.808612c -3.87  -2.83
iter:  11 00:25:05  -137.804354c -4.55  -2.94
iter:  12 00:26:44  -137.797895c -4.36  -3.00
iter:  13 00:28:23  -137.798207c -4.61  -3.15
iter:  14 00:30:00  -137.800002c -4.72  -3.27
iter:  15 00:31:37  -137.799336c -5.22  -3.22
iter:  16 00:33:15  -137.796968c -5.32  -3.37
iter:  17 00:34:54  -137.795961c -5.31  -3.50
iter:  18 00:36:34  -137.796190c -5.44  -3.62
iter:  19 00:38:11  -137.796208c -5.83  -3.83
iter:  20 00:39:50  -137.795566c -6.27  -3.85
iter:  21 00:41:26  -137.796458c -6.20  -3.93
iter:  22 00:43:03  -137.795709c -6.41  -3.85
iter:  23 00:44:42  -137.795650c -6.66  -4.10c
iter:  24 00:46:19  -137.795793c -6.81  -4.10c
iter:  25 00:47:56  -137.795727c -7.08  -4.15c
iter:  26 00:49:32  -137.795429c -6.94  -4.21c
iter:  27 00:51:08  -137.795786c -7.20  -4.30c
iter:  28 00:52:42  -137.795547c -7.17  -4.29c
iter:  29 00:54:18  -137.795530c -7.43c -4.52c

Converged after 29 iterations.

Dipole moment: (-150.409424, 3.197263, 0.005989) |e|*Ang

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

Kinetic:       -235.593390
Potential:      +32.190720
External:        +0.000000
XC:             +70.331034
Entropy (-ST):   -2.681332
Local:           -3.383228
--------------------------
Free energy:   -139.136196
Extrapolated:  -137.795530

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38464    1.47219
  0   358     -0.37461    1.43231
  0   359     -0.36388    1.38772
  0   360     -0.31468    1.16168

  1   357     -0.33265    1.24768
  1   358     -0.31451    1.16082
  1   359     -0.29345    1.05690
  1   360     -0.26695    0.92458


Fermi level: -0.28206

No gap

Forces in eV/Ang:
  0 Pd   -0.00471   -0.01775    0.18978
  1 Au    0.14447   -0.13478   -0.06924
  2 Pd   -0.02343   -0.05785   -0.05163
  3 Pd    0.03148    0.01584   -0.00525
  4 Au   -0.08571    0.05151   -0.24275
  5 Pd   -0.01459    0.04878   -0.11757
  6 Pd   -0.18102    0.08988    0.04010
  7 Pd   -0.06323    0.17386   -0.03288
  8 Pd    0.11054   -0.10688    0.02989
  9 Pd    0.07759   -0.03753   -0.01174
 10 Pd   -0.00774    0.03032   -0.07030
 11 Pd    0.01443   -0.00818   -0.00469
 12 Pd   -0.00479   -0.04114    0.03708
 13 Pd   -0.06574   -0.04842    0.17967
 14 Pd    0.00817   -0.07452    0.01578
 15 Pd    0.04158    0.01072    0.03005
 16 Pd    0.05582   -0.11696    0.01832
 17 Pd    0.07140   -0.08937    0.09700
 18 Pd    0.03098   -0.01965    0.14135
 19 Pd    0.03619   -0.07262    0.18328
 20 Pd   -0.01940    0.02532   -0.05014
 21 Pd   -0.04022   -0.01497   -0.04431
 22 Pd   -0.12049    0.12710   -0.17375
 23 Pd   -0.06368   -0.01021   -0.20349
 24 Pd    0.14000   -0.11714    0.04309
 25 Pd    0.14556   -0.07821    0.09619
 26 Pd   -0.00358    0.06219    0.03167
 27 Pd   -0.05407    0.01385    0.00943
 28 Au   -0.05705    0.05163   -0.25813
 29 Au   -0.08170    0.01762   -0.20350
 30 Pd   -0.14520    0.10194    0.07838
 31 Pd   -0.22930    0.13206    0.06287
 32 Pd    0.13407   -0.11773    0.01985
 33 Au    0.15919   -0.11463   -0.02327
 34 Au   -0.01177   -0.05055   -0.22978
 35 Au    0.03118    0.01307   -0.22079
 36 Pd   -0.00122    0.12004    0.11668
 37 Au   -0.00973    0.04387    0.02913
 38 Pd   -0.05652    0.10226    0.07733
 39 Pd   -0.10650    0.05388    0.05697
 40 Pd    0.06635   -0.07177    0.07845
 41 Pd    0.12765    0.02146    0.05299
 42 Pd    0.02124   -0.03725    0.18493
 43 Au    0.04082    0.02584    0.28068
 44 Pd   -0.00234   -0.03007   -0.03249
 45 Pd    0.01042    0.06218   -0.00820
 46 Au   -0.04821   -0.00960    0.01959
 47 Pd   -0.00067    0.08647   -0.13623

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.282735   -0.019133   10.071992    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.109270    2.164566    9.975412    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556956    4.019798   10.809851    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811354    1.847388   10.834198    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.241675    3.642025   11.507185    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.474383    1.471208   11.598733    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.983798    3.285211   12.453808    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160020    1.093000   12.468363    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705099    2.890834   13.274488    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891786    0.753862   13.291152    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.369857    2.522839   14.127361    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.611541    0.392367   14.125175    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.070070    2.155807   14.920083    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279078    0.008378   14.908207    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.796081    1.811875   15.739243    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597835    4.023287   15.760822    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490255    1.466310   16.563681    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280873    3.627035   16.576004    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.197375    1.105359   17.416199    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991129    3.266696   17.435029    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896779    0.731530   18.167733    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691304    2.923686   18.172949    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.556439    0.397692   18.947706    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362772    2.562098   18.940062    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913368    4.375371   10.039779    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.705010    6.576048   10.051942    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.159247    8.438143   10.824133    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354654    6.262770   10.803761    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.886629    8.101814   11.511058    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.065124    5.874620   11.487137    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.555848    7.730150   12.459180    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.764047    5.496434   12.427916    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.271241    7.363588   13.287963    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.461124    5.131527   13.282812    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.982301    7.005517   14.126238    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.162437    4.740869   14.135574    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679507    6.623813   14.923389    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.904998    4.370642   14.934830    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373476    6.253879   15.758653    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151580    8.452876   15.751470    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088745    5.870712   16.605464    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.877445    8.072143   16.583678    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.774986    5.482452   17.439153    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570893    7.695700   17.479614    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473936    5.112049   18.175222    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295288    7.352145   18.179394    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.171592    4.761629   19.018144    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.972208    6.987327   18.948402    ( 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 00:56:38  -141.962176  -1.87
iter:   2 00:58:13  -169.118433  -1.42  -1.94
iter:   3 00:59:49  -140.738647  -1.98  -1.55
iter:   4 01:01:24  -138.257621  -2.50  -2.13
iter:   5 01:02:59  -138.001872  -3.24  -2.58
iter:   6 01:04:34  -137.939002c -3.48  -2.76
iter:   7 01:06:11  -137.954423c -4.10  -2.89
iter:   8 01:07:47  -137.919727c -4.59  -2.82
iter:   9 01:09:24  -137.913804c -4.23  -3.05
iter:  10 01:11:01  -137.910705c -4.69  -3.21
iter:  11 01:12:36  -137.911542c -5.22  -3.33
iter:  12 01:14:12  -137.908920c -5.15  -3.37
iter:  13 01:15:50  -137.915301c -5.34  -3.47
iter:  14 01:17:27  -137.909508c -5.14  -3.35
iter:  15 01:19:05  -137.908841c -5.87  -3.48
iter:  16 01:20:42  -137.908623c -6.13  -3.67
iter:  17 01:22:19  -137.908781c -6.18  -3.65
iter:  18 01:23:57  -137.908410c -5.97  -3.80
iter:  19 01:25:34  -137.909429c -5.97  -3.94
iter:  20 01:27:12  -137.908492c -6.64  -3.93
iter:  21 01:28:48  -137.908664c -6.79  -4.12c
iter:  22 01:30:25  -137.908515c -6.97  -4.31c
iter:  23 01:32:02  -137.908729c -7.15  -4.41c
iter:  24 01:33:39  -137.908649c -7.37  -4.39c
iter:  25 01:35:16  -137.908714c -7.53c -4.49c

Converged after 25 iterations.

Dipole moment: (-149.864187, 4.067943, 0.009231) |e|*Ang

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

Kinetic:       -236.715042
Potential:      +32.980601
External:        +0.000000
XC:             +70.585604
Entropy (-ST):   -2.676026
Local:           -3.421864
--------------------------
Free energy:   -139.246727
Extrapolated:  -137.908714

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38943    1.45932
  0   358     -0.37895    1.41697
  0   359     -0.36639    1.36378
  0   360     -0.32069    1.15156

  1   357     -0.34150    1.25128
  1   358     -0.31886    1.14264
  1   359     -0.29864    1.04246
  1   360     -0.27423    0.92060


Fermi level: -0.29014

No gap

Forces in eV/Ang:
  0 Pd   -0.00787    0.02079    0.05975
  1 Au    0.09169   -0.04515   -0.03811
  2 Pd    0.01053   -0.00948    0.01297
  3 Pd   -0.01575    0.00840   -0.00770
  4 Au    0.02011    0.04725   -0.17504
  5 Pd   -0.01152    0.03467   -0.07156
  6 Pd   -0.12383    0.05982    0.03131
  7 Pd   -0.01057    0.10560    0.05028
  8 Pd   -0.00805    0.05651    0.03258
  9 Pd    0.03286   -0.03330   -0.02850
 10 Pd    0.06069    0.06849   -0.06013
 11 Pd   -0.04339   -0.06873   -0.05757
 12 Pd   -0.00294    0.06466    0.04684
 13 Pd   -0.01657   -0.02558    0.12306
 14 Pd    0.00220    0.00067   -0.01296
 15 Pd    0.02088    0.01609   -0.03613
 16 Pd    0.05322   -0.06848   -0.10098
 17 Pd    0.11503    0.03193   -0.10423
 18 Pd    0.00591   -0.02349    0.10856
 19 Pd    0.01064   -0.00298    0.07154
 20 Pd   -0.03463    0.02153    0.01572
 21 Pd   -0.04849    0.01922   -0.01923
 22 Pd   -0.08745    0.10192    0.03066
 23 Pd   -0.05331   -0.01478   -0.01272
 24 Pd    0.05676   -0.08321   -0.01580
 25 Pd    0.07202   -0.06535    0.01806
 26 Pd    0.01356    0.01897    0.04086
 27 Pd    0.00421   -0.02613    0.05751
 28 Au   -0.05703   -0.01432   -0.13530
 29 Au   -0.05389   -0.00594   -0.11897
 30 Pd   -0.06912   -0.01200    0.16968
 31 Pd   -0.07901    0.06991    0.14400
 32 Pd    0.02219   -0.05354   -0.00203
 33 Au   -0.00919   -0.00091   -0.02408
 34 Au   -0.01538   -0.04224   -0.09157
 35 Au    0.03577    0.01766   -0.08227
 36 Pd   -0.01220   -0.01014    0.09949
 37 Au   -0.02154    0.03339    0.06151
 38 Pd    0.01882   -0.02055    0.00775
 39 Pd    0.04255   -0.06511   -0.02094
 40 Pd    0.02646   -0.07773   -0.14275
 41 Pd    0.03899   -0.07588   -0.15608
 42 Pd    0.02254   -0.02233    0.07485
 43 Au    0.02897   -0.01441    0.19366
 44 Pd    0.02660    0.00909    0.02028
 45 Pd    0.00934   -0.00794    0.05760
 46 Au   -0.04349    0.01985    0.03826
 47 Pd   -0.01542    0.06288    0.02569

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281698   -0.019724   10.099054    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.133289    2.147755    9.963349    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552642    4.014671   10.808572    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813034    1.851680   10.835313    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235471    3.647133   11.451118    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.470298    1.478926   11.577496    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960904    3.295050   12.459119    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153330    1.113536   12.476597    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.709857    2.889209   13.279875    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898673    0.751083   13.288712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376568    2.527193   14.121029    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.609317    0.385992   14.120984    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068478    2.157180   14.928987    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274152    0.004332   14.931277    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.797200    1.806213   15.738376    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603942    4.024816   15.760477    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500859    1.452269   16.550414    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.300575    3.622805   16.566819    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.202392    1.102170   17.444078    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996793    3.258733   17.461773    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891156    0.735379   18.164173    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682802    2.924815   18.165153    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.534087    0.422376   18.935905    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349261    2.559039   18.919475    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.933431    4.355381   10.045355    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.726976    6.560352   10.066365    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158003    8.444672   10.832121    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348813    6.264765   10.810182    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.878703    8.107945   11.461149    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.052527    5.876203   11.437504    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539356    7.737391   12.487546    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743907    5.511238   12.446728    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.277326    7.357442   13.290018    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.460802    5.127919   13.279290    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.981022    7.004631   14.109823    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.166201    4.740181   14.122399    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679782    6.630759   14.943371    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.907004    4.372702   14.948137    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.372878    6.258098   15.766112    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.150136    8.448852   15.752745    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.096982    5.857906   16.594726    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.888482    8.063082   16.566498    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.780096    5.475532   17.467133    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577725    7.694426   17.535347    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.475939    5.109459   18.174159    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299419    7.356806   18.185451    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.162319    4.763976   19.025372    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969612    7.003753   18.937173    ( 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 01:37:38  -138.519415  -2.03
iter:   2 01:39:14  -139.480755  -2.48  -2.37
iter:   3 01:40:50  -139.092932  -2.76  -2.20
iter:   4 01:42:26  -137.999206  -3.41  -2.24
iter:   5 01:44:03  -137.993001  -3.89  -2.96
iter:   6 01:45:40  -137.985026c -4.38  -2.98
iter:   7 01:47:19  -137.980373c -4.45  -3.10
iter:   8 01:48:56  -137.979282c -4.59  -3.25
iter:   9 01:50:33  -137.978249c -4.95  -3.41
iter:  10 01:52:10  -137.986931c -5.11  -3.46
iter:  11 01:53:48  -137.977728c -5.19  -3.28
iter:  12 01:55:27  -137.978008c -5.53  -3.67
iter:  13 01:57:04  -137.977788c -5.80  -3.71
iter:  14 01:58:41  -137.977769c -6.09  -3.87
iter:  15 02:00:17  -137.977491c -6.18  -3.99
iter:  16 02:01:54  -137.978154c -6.14  -4.11c
iter:  17 02:03:31  -137.977419c -6.69  -3.97
iter:  18 02:05:08  -137.977602c -6.94  -4.25c
iter:  19 02:06:45  -137.977584c -7.11  -4.31c
iter:  20 02:08:22  -137.977581c -6.99  -4.32c
iter:  21 02:09:59  -137.977521c -7.26  -4.51c
iter:  22 02:11:36  -137.977584c -7.59c -4.68c

Converged after 22 iterations.

Dipole moment: (-149.628561, 4.479427, 0.012443) |e|*Ang

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

Kinetic:       -239.156213
Potential:      +34.885874
External:        +0.000000
XC:             +71.038349
Entropy (-ST):   -2.664149
Local:           -3.413519
--------------------------
Free energy:   -139.309658
Extrapolated:  -137.977584

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39420    1.43862
  0   358     -0.38651    1.40701
  0   359     -0.37104    1.34053
  0   360     -0.32880    1.14254

  1   357     -0.35164    1.25216
  1   358     -0.32397    1.11879
  1   359     -0.30757    1.03734
  1   360     -0.28437    0.92149


Fermi level: -0.30010

No gap

Forces in eV/Ang:
  0 Pd   -0.00194    0.01895    0.02120
  1 Au    0.01351    0.01884   -0.00600
  2 Pd    0.02061    0.02610    0.05705
  3 Pd   -0.02504   -0.00255    0.02258
  4 Au    0.07305    0.00421   -0.07737
  5 Pd   -0.00679   -0.00510    0.02307
  6 Pd   -0.00845    0.02436   -0.00832
  7 Pd    0.01018    0.00307    0.05725
  8 Pd   -0.07478    0.09133    0.00990
  9 Pd   -0.02529    0.01900   -0.01824
 10 Pd    0.02088    0.03856   -0.07928
 11 Pd   -0.03816   -0.00144   -0.10725
 12 Pd    0.04233    0.02231    0.04448
 13 Pd    0.04959   -0.00253    0.05410
 14 Pd    0.00391    0.02128   -0.03021
 15 Pd    0.03323   -0.00432   -0.03472
 16 Pd    0.01385    0.00395   -0.07383
 17 Pd    0.04024    0.05314   -0.05600
 18 Pd   -0.01149   -0.01052    0.03120
 19 Pd   -0.03959    0.06227    0.00220
 20 Pd   -0.01006   -0.01935    0.01156
 21 Pd    0.00140    0.03951   -0.02187
 22 Pd   -0.04912    0.02676    0.05057
 23 Pd   -0.02818    0.02030    0.03328
 24 Pd   -0.02067    0.00480   -0.00226
 25 Pd   -0.01626   -0.03048    0.02174
 26 Pd   -0.01916   -0.01325    0.03535
 27 Pd    0.02108    0.00208    0.06626
 28 Au    0.02006   -0.07971   -0.02616
 29 Au    0.04384   -0.03393   -0.03108
 30 Pd   -0.00250   -0.02762    0.07833
 31 Pd   -0.00851   -0.00195    0.04578
 32 Pd   -0.06405    0.01449   -0.00926
 33 Au   -0.03250    0.03668   -0.00289
 34 Au   -0.02681   -0.03836   -0.08060
 35 Au   -0.01407    0.04761   -0.09243
 36 Pd    0.01524   -0.08956    0.09631
 37 Au   -0.00196   -0.00883    0.04969
 38 Pd    0.02900   -0.06142   -0.01779
 39 Pd    0.07090   -0.06361   -0.03997
 40 Pd   -0.00457   -0.02699   -0.05505
 41 Pd   -0.00630   -0.06281   -0.05860
 42 Pd   -0.00050    0.02190    0.00396
 43 Au   -0.03628   -0.00899    0.08298
 44 Pd    0.05221   -0.00464    0.02634
 45 Pd    0.03583   -0.07286    0.04910
 46 Au   -0.01348    0.03455   -0.02395
 47 Pd   -0.02249    0.01532    0.02157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.281205   -0.018377   10.113744    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.144043    2.142969    9.957812    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.552858    4.015585   10.814576    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811331    1.853115   10.839006    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.240816    3.648857   11.419585    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.467837    1.480977   11.572401    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952044    3.301501   12.459704    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151426    1.121194   12.485745    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703485    2.897525   13.282757    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898045    0.753126   13.286076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380129    2.532180   14.109072    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604924    0.385264   14.106864    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073431    2.158086   14.937586    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278427    0.002586   14.946272    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.798221    1.805729   15.734603    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610756    4.024478   15.757284    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506130    1.447726   16.538440    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311396    3.625941   16.559942    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203208    1.099973   17.458269    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994065    3.262806   17.473332    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888328    0.734041   18.163066    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680480    2.929728   18.159011    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.519459    0.434645   18.934519    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340730    2.560777   18.913100    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.939067    4.348825   10.048514    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733569    6.550813   10.076000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154411    8.445798   10.839256    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.348314    6.266967   10.819912    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.879226    8.101131   11.437591    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.053768    5.872797   11.413422    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532603    7.738410   12.505433    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734211    5.516491   12.456802    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272166    7.357262   13.289977    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.458329    5.130019   13.277937    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.977315    7.000088   14.092655    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.165095    4.745710   14.104871    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682329    6.623569   14.962747    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.908273    4.371750   14.958784    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375217    6.253602   15.767592    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156312    8.441454   15.749331    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.099798    5.850599   16.588422    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892514    8.053594   16.557071    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781733    5.475753   17.479376    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575370    7.693438   17.567228    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.482798    5.107073   18.176140    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305776    7.350139   18.192561    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157431    4.768805   19.024283    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966011    7.011779   18.932763    ( 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 02:13:56  -138.264056  -2.48
iter:   2 02:15:32  -141.148480  -2.61  -2.54
iter:   3 02:17:10  -138.139151  -2.97  -2.05
iter:   4 02:18:47  -138.013924  -3.70  -2.72
iter:   5 02:20:23  -138.006820c -4.32  -3.16
iter:   6 02:22:01  -138.006621c -4.81  -3.22
iter:   7 02:23:38  -138.004039c -4.76  -3.32
iter:   8 02:25:15  -138.002967c -5.10  -3.40
iter:   9 02:26:51  -138.003080c -5.43  -3.61
iter:  10 02:28:27  -138.002561c -5.62  -3.74
iter:  11 02:30:03  -138.002619c -5.76  -3.68
iter:  12 02:31:39  -138.002565c -6.14  -3.94
iter:  13 02:33:15  -138.002280c -6.22  -4.03c
iter:  14 02:34:52  -138.002712c -6.51  -4.15c
iter:  15 02:36:29  -138.002351c -6.68  -4.14c
iter:  16 02:38:05  -138.002236c -6.91  -4.32c
iter:  17 02:39:41  -138.002373c -7.07  -4.36c
iter:  18 02:41:16  -138.002265c -7.22  -4.39c
iter:  19 02:42:53  -138.002242c -7.53c -4.57c

Converged after 19 iterations.

Dipole moment: (-149.880511, 4.323710, 0.012667) |e|*Ang

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

Kinetic:       -240.086876
Potential:      +35.608270
External:        +0.000000
XC:             +71.204946
Entropy (-ST):   -2.658196
Local:           -3.399484
--------------------------
Free energy:   -139.331340
Extrapolated:  -138.002242

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39762    1.43044
  0   358     -0.39164    1.40579
  0   359     -0.37403    1.32968
  0   360     -0.33279    1.13547

  1   357     -0.35717    1.25261
  1   358     -0.32680    1.10593
  1   359     -0.31274    1.03603
  1   360     -0.29054    0.92521


Fermi level: -0.30553

No gap

Forces in eV/Ang:
  0 Pd   -0.00797    0.00912    0.00317
  1 Au   -0.01665    0.01536   -0.00091
  2 Pd    0.01834    0.01180    0.04674
  3 Pd    0.00058   -0.02604    0.02959
  4 Au    0.04103   -0.02296   -0.02502
  5 Pd   -0.00751   -0.00751    0.04288
  6 Pd    0.03317   -0.01061   -0.00603
  7 Pd    0.01483   -0.02380    0.02619
  8 Pd   -0.05621    0.05761   -0.00686
  9 Pd   -0.02713    0.01142   -0.01215
 10 Pd    0.00341    0.01070   -0.04221
 11 Pd   -0.02153    0.00215   -0.04591
 12 Pd    0.01856    0.01767    0.02150
 13 Pd    0.02110    0.00148    0.01993
 14 Pd    0.01673   -0.00324    0.00171
 15 Pd    0.02721   -0.02503   -0.00558
 16 Pd   -0.01304    0.01576   -0.02492
 17 Pd   -0.00851    0.01496   -0.04623
 18 Pd   -0.01287   -0.01757   -0.00449
 19 Pd   -0.02029    0.03007   -0.01306
 20 Pd   -0.00967    0.00081   -0.01975
 21 Pd    0.00668    0.02628   -0.02620
 22 Pd   -0.01154   -0.00122    0.02475
 23 Pd   -0.00900    0.00958    0.02422
 24 Pd   -0.01696    0.02712   -0.02195
 25 Pd   -0.02036   -0.00692   -0.00252
 26 Pd   -0.00857   -0.02018    0.02141
 27 Pd    0.01841    0.01299    0.02991
 28 Au    0.01632   -0.03133    0.01355
 29 Au    0.03785   -0.00583   -0.00250
 30 Pd    0.01604   -0.02196    0.01559
 31 Pd    0.04162   -0.03681    0.00562
 32 Pd   -0.05086    0.04124   -0.00060
 33 Au   -0.03213    0.02218   -0.00109
 34 Au   -0.00386    0.00023   -0.02395
 35 Au   -0.00915    0.01215   -0.04456
 36 Pd    0.00330   -0.03624    0.04372
 37 Au   -0.02318   -0.00239    0.02047
 38 Pd    0.02432   -0.02642    0.00646
 39 Pd    0.05387   -0.04218   -0.01297
 40 Pd   -0.00654    0.01630   -0.04499
 41 Pd   -0.01855   -0.00780   -0.02857
 42 Pd    0.00289    0.02498   -0.00420
 43 Au   -0.01606    0.00123    0.02463
 44 Pd    0.00833    0.01077    0.00565
 45 Pd   -0.01218   -0.03049   -0.00318
 46 Au    0.01159    0.01136   -0.00991
 47 Pd    0.00271   -0.00913    0.02407

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279976   -0.016982   10.118218    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.144971    2.143033    9.956137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.555272    4.016810   10.821468    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.811336    1.849939   10.843507    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.246609    3.646662   11.408814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466291    1.480805   11.576249    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953140    3.302093   12.459437    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152579    1.121055   12.490571    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695784    2.905953   13.282650    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895061    0.754523   13.283791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381285    2.534987   14.100568    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601259    0.385118   14.098119    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076702    2.160534   14.942326    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281338    0.001981   14.953341    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.800726    1.804590   15.734332    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615942    4.021186   15.756132    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505837    1.447898   16.533023    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312922    3.627840   16.553117    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.201843    1.096982   17.461392    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991191    3.266945   17.475105    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886293    0.734228   18.159862    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680520    2.934012   18.154074    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.514312    0.437784   18.936328    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.337478    2.562229   18.913674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.938980    4.350230   10.046289    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.733274    6.547518   10.077987    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152726    8.443829   10.843683    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.350324    6.269055   10.825799    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.880817    8.096125   11.433284    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.058244    5.871580   11.407448    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532225    7.736397   12.511562    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.736042    5.513715   12.460200    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.265736    7.361539   13.290037    ( 0.0000,  0.0000,  0.0000)
  33 Au     4.455046    5.132322   13.277286    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.976031    6.998722   14.084278    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.164093    4.748459   14.093723    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683107    6.618496   14.973073    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.905102    4.371825   14.963644    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378455    6.250109   15.769369    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163824    8.434802   15.747447    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.100000    5.850770   16.581514    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.891882    8.050988   16.551679    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.782625    5.478815   17.482474    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.573245    7.693640   17.578458    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485100    5.107951   18.177029    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.305221    7.345424   18.193378    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.157690    4.771088   19.023033    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965761    7.012710   18.934321    ( 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 02:45:14  -138.069189  -3.02
iter:   2 02:46:52  -138.700680  -3.33  -2.84
iter:   3 02:48:29  -138.031290  -3.61  -2.34
iter:   4 02:50:06  -138.014363  -4.69  -3.00
iter:   5 02:51:43  -138.010800c -5.15  -3.38
iter:   6 02:53:15  -138.010206c -5.31  -3.51
iter:   7 02:54:58  -138.010074c -5.26  -3.60
iter:   8 02:56:37  -138.010337c -5.70  -3.79
iter:   9 02:58:11  -138.010170c -5.93  -3.90
iter:  10 02:59:49  -138.010179c -5.94  -3.69
iter:  11 03:01:24  -138.010133c -6.32  -4.09c
iter:  12 03:03:01  -138.009924c -6.59  -4.19c
iter:  13 03:04:38  -138.010025c -6.78  -4.31c
iter:  14 03:06:15  -138.009868c -6.96  -4.40c
iter:  15 03:07:52  -138.009920c -7.11  -4.58c
iter:  16 03:09:28  -138.009821c -7.43c -4.63c

Converged after 16 iterations.

Dipole moment: (-149.987149, 4.194490, 0.011465) |e|*Ang

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

Kinetic:       -240.224952
Potential:      +35.718768
External:        +0.000000
XC:             +71.223194
Entropy (-ST):   -2.656837
Local:           -3.398412
--------------------------
Free energy:   -139.338240
Extrapolated:  -138.009821

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39774    1.42766
  0   358     -0.39310    1.40851
  0   359     -0.37447    1.32807
  0   360     -0.33264    1.13078

  1   357     -0.35810    1.25319
  1   358     -0.32739    1.10491
  1   359     -0.31372    1.03693
  1   360     -0.29161    0.92651


Fermi level: -0.30633

No gap

Forces in eV/Ang:
  0 Pd   -0.00754    0.00563    0.00766
  1 Au    0.00012   -0.00678    0.00222
  2 Pd    0.00472   -0.00377    0.01587
  3 Pd   -0.00547   -0.00408    0.00754
  4 Au    0.00857   -0.01060    0.00016
  5 Pd    0.00148   -0.00329    0.03398
  6 Pd    0.02030   -0.01292   -0.01204
  7 Pd    0.00394   -0.00921    0.00662
  8 Pd   -0.01814    0.00525    0.01517
  9 Pd   -0.01070    0.00495    0.01192
 10 Pd   -0.00583   -0.00851   -0.01580
 11 Pd   -0.00067    0.00792   -0.00301
 12 Pd    0.00199   -0.00828    0.00384
 13 Pd   -0.00392    0.00554    0.00540
 14 Pd    0.00436    0.00181   -0.01318
 15 Pd   -0.00318   -0.00719   -0.01343
 16 Pd   -0.00484    0.00069   -0.00191
 17 Pd   -0.00899   -0.00514   -0.00904
 18 Pd   -0.00788   -0.00149   -0.01561
 19 Pd   -0.00855    0.00719   -0.00616
 20 Pd   -0.00504   -0.00001   -0.01663
 21 Pd    0.00151    0.00645   -0.00892
 22 Pd   -0.01085    0.00430   -0.00442
 23 Pd    0.00247    0.01121   -0.00627
 24 Pd    0.00527    0.00141   -0.00975
 25 Pd    0.00068   -0.00220   -0.00071
 26 Pd   -0.00314   -0.00148    0.00223
 27 Pd    0.00936    0.00202    0.00978
 28 Au    0.01130   -0.00943    0.02106
 29 Au    0.01511   -0.00036    0.00699
 30 Pd    0.00258   -0.00465    0.00210
 31 Pd    0.02024   -0.01834   -0.00242
 32 Pd   -0.01517    0.01534    0.01774
 33 Au    0.00130    0.00853    0.02019
 34 Au    0.01119    0.00666   -0.01709
 35 Au   -0.01264    0.00052   -0.02750
 36 Pd    0.00387   -0.00237    0.00725
 37 Au   -0.00070   -0.00068    0.00959
 38 Pd    0.00404   -0.00575   -0.00772
 39 Pd    0.00882    0.00082   -0.00939
 40 Pd   -0.00533    0.01457   -0.00350
 41 Pd   -0.00391    0.01009    0.00197
 42 Pd   -0.00371    0.01168   -0.00422
 43 Au   -0.01352    0.01274   -0.00195
 44 Pd    0.00222    0.00070    0.00267
 45 Pd   -0.00122   -0.00537   -0.00850
 46 Au    0.01256   -0.00175   -0.01135
 47 Pd   -0.00324   -0.00820   -0.00204

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.532    34.532   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    160.911   160.911   1.1% |
Hamiltonian:                                21.870     0.109   0.0% |
 Atomic:                                     3.104     1.437   0.0% |
  XC Correction:                             1.667     1.667   0.0% |
 Calculate atomic Hamiltonians:             12.777    12.777   0.1% |
 Communicate:                                0.002     0.002   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.070     0.070   0.0% |
 XC 3D grid:                                 5.807     5.807   0.0% |
LCAO initialization:                       140.515     0.405   0.0% |
 LCAO eigensolver:                           8.370     0.004   0.0% |
  Calculate projections:                     0.080     0.080   0.0% |
  DenseAtomicCorrection:                     0.069     0.069   0.0% |
  Distribute overlap matrix:                 0.375     0.375   0.0% |
  Orbital Layouts:                           0.603     0.603   0.0% |
  Potential matrix:                          7.195     7.195   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             129.874   129.874   0.9% |
 Set positions (LCAO WFS):                   1.865     0.439   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.948     0.948   0.0% |
  ST tci:                                    0.381     0.381   0.0% |
  mktci:                                     0.095     0.095   0.0% |
PWDescriptor:                                0.881     0.881   0.0% |
Redistribute:                                0.048     0.048   0.0% |
SCF-cycle:                               13739.278   505.400   3.6% ||
 Davidson:                               11774.061  2392.808  16.9% |------|
  Apply H:                                1027.260  1009.428   7.1% |--|
   HMM T:                                   17.832    17.832   0.1% |
  Subspace diag:                          1979.339     0.044   0.0% |
   calc_h_matrix:                         1394.128   354.643   2.5% ||
    Apply H:                              1039.485  1019.508   7.2% |--|
     HMM T:                                 19.977    19.977   0.1% |
   diagonalize:                             28.855    28.855   0.2% |
   rotate_psi:                             556.312   556.312   3.9% |-|
  calc. matrices:                         4373.806  2328.937  16.4% |------|
   Apply H:                               2044.869  2008.937  14.2% |-----|
    HMM T:                                  35.932    35.932   0.3% |
  diagonalize:                             911.909   911.909   6.4% |--|
  rotate_psi:                             1088.939  1088.939   7.7% |--|
 Density:                                  898.593     0.009   0.0% |
  Atomic density matrices:                   1.938     1.938   0.0% |
  Mix:                                     326.193   326.193   2.3% ||
  Multipole moments:                         0.152     0.152   0.0% |
  Pseudo density:                          570.302   570.294   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              517.846     2.651   0.0% |
  Atomic:                                   82.959    43.403   0.3% |
   XC Correction:                           39.556    39.556   0.3% |
  Calculate atomic Hamiltonians:           299.065   299.065   2.1% ||
  Communicate:                               0.097     0.097   0.0% |
  Poisson:                                   1.541     1.541   0.0% |
  XC 3D grid:                              131.534   131.534   0.9% |
 Orthonormalize:                            43.378     0.003   0.0% |
  calc_s_matrix:                             7.394     7.394   0.1% |
  inverse-cholesky:                          0.579     0.579   0.0% |
  projections:                              23.491    23.491   0.2% |
  rotate_psi_s:                             11.911    11.911   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      60.917    60.917   0.4% |
-------------------------------------------------------------------
Total:                                             14158.955 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:09:56 2023
