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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 13:42:56 2023
Arch:   x86_64
Pid:    72469
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: 222.84 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                 
                         Pd             Au        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Au      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Au                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 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 Au     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:45:29  -177.715396
iter:   2 13:46:21  -168.113932  -1.31  -1.21
iter:   3 13:47:25  -180.170527  -1.46  -1.26
iter:   4 13:48:29  -160.596454  -1.39  -1.22
iter:   5 13:49:34  -149.898164  -0.62  -1.32
iter:   6 13:50:40  -144.252835  -1.61  -1.70
iter:   7 13:51:44  -140.026686  -2.08  -1.81
iter:   8 13:52:50  -138.493715  -1.96  -1.85
iter:   9 13:53:54  -139.748534  -2.46  -1.97
iter:  10 13:54:59  -138.165978  -2.49  -1.97
iter:  11 13:56:04  -137.877343  -2.79  -2.14
iter:  12 13:57:10  -137.812611c -3.10  -2.25
iter:  13 13:58:15  -137.769902c -3.39  -2.29
iter:  14 13:59:20  -137.508983c -3.21  -2.31
iter:  15 14:00:25  -137.410106  -3.33  -2.49
iter:  16 14:01:30  -137.367061c -3.66  -2.67
iter:  17 14:02:35  -137.353329c -3.80  -2.88
iter:  18 14:03:40  -137.350464c -4.42  -3.07
iter:  19 14:04:45  -137.348151c -4.87  -3.08
iter:  20 14:05:50  -137.347526c -5.01  -3.16
iter:  21 14:06:54  -137.348471c -5.03  -3.22
iter:  22 14:07:59  -137.354899c -5.04  -3.31
iter:  23 14:09:04  -137.348538c -5.29  -3.16
iter:  24 14:10:09  -137.347510c -5.58  -3.40
iter:  25 14:11:14  -137.346684c -5.49  -3.58
iter:  26 14:12:15  -137.346455c -6.23  -3.85
iter:  27 14:13:19  -137.346498c -6.75  -3.97
iter:  28 14:14:24  -137.346399c -6.28  -4.03c
iter:  29 14:15:29  -137.346680c -6.49  -3.83
iter:  30 14:16:34  -137.346426c -6.93  -4.08c
iter:  31 14:17:40  -137.346385c -6.97  -4.23c
iter:  32 14:18:44  -137.346378c -7.09  -4.28c
iter:  33 14:19:50  -137.346406c -7.23  -4.44c
iter:  34 14:20:54  -137.346388c -7.81c -4.55c

Converged after 34 iterations.

Dipole moment: (-156.248297, 0.857313, 0.009144) |e|*Ang

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

Kinetic:       -225.075011
Potential:      +24.165876
External:        +0.000000
XC:             +68.325661
Entropy (-ST):   -2.588013
Local:           -3.468908
--------------------------
Free energy:   -138.640394
Extrapolated:  -137.346388

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35879    1.52820
  0   358     -0.34526    1.47771
  0   359     -0.31681    1.36075
  0   360     -0.30234    1.29628

  1   357     -0.28746    1.22698
  1   358     -0.28196    1.20077
  1   359     -0.25101    1.04871
  1   360     -0.24396    1.01349


Fermi level: -0.24126

No gap

Forces in eV/Ang:
  0 Pd    0.02679    0.07471    0.38914
  1 Pd   -0.06525   -0.05782    0.44987
  2 Pd   -0.02519    0.02468    0.08476
  3 Au    0.08893   -0.07524   -0.35941
  4 Pd    0.00978   -0.13476   -0.24352
  5 Pd    0.11134    0.00485   -0.17914
  6 Pd   -0.14769    0.20199   -0.10044
  7 Pd   -0.18640    0.18737   -0.29407
  8 Pd    0.12528    0.03245    0.18401
  9 Pd    0.25976    0.00677   -0.08342
 10 Pd   -0.17211    0.02296    0.02512
 11 Pd   -0.04155    0.16397    0.03616
 12 Au   -0.00765    0.31980   -0.35900
 13 Pd   -0.26799    0.10890   -0.36495
 14 Pd    0.20273    0.08786   -0.16355
 15 Pd    0.06227   -0.05226   -0.13412
 16 Pd   -0.04596    0.03861   -0.11252
 17 Pd   -0.15096    0.06447    0.11410
 18 Au   -0.05546    0.18001    0.96603
 19 Pd    0.09689    0.05283    0.39907
 20 Pd    0.15284   -0.04889    0.10233
 21 Au   -0.09975    0.07502    0.36364
 22 Pd   -0.14852    0.00659   -0.32597
 23 Pd   -0.03215    0.15001   -0.33271
 24 Pd    0.05360    0.05952    0.43941
 25 Pd   -0.05402   -0.05868    0.44901
 26 Pd    0.02372    0.09857   -0.04410
 27 Au   -0.00518   -0.16585   -0.53312
 28 Pd    0.03565   -0.09806   -0.24124
 29 Pd    0.23701   -0.09498   -0.30536
 30 Pd   -0.31969    0.21649   -0.18162
 31 Pd   -0.11566    0.01444   -0.18804
 32 Au    0.05823   -0.01519    0.00309
 33 Pd   -0.04217   -0.35041    0.07592
 34 Pd    0.18586   -0.03042   -0.18352
 35 Pd   -0.03406   -0.09691   -0.06570
 36 Au   -0.09100   -0.09733   -0.29118
 37 Pd    0.09958   -0.07441   -0.21844
 38 Pd   -0.09383   -0.27353    0.00888
 39 Au    0.22459   -0.01231    0.07144
 40 Au    0.10858   -0.24452    0.22578
 41 Pd    0.08479    0.11925    0.15769
 42 Pd    0.00609   -0.10826    0.40152
 43 Au   -0.06069   -0.12336    0.83378
 44 Pd    0.12422   -0.08168   -0.02501
 45 Pd    0.06096   -0.16280    0.21719
 46 Pd   -0.14118    0.01529   -0.34037
 47 Pd   -0.02828    0.12393   -0.31090

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.283565    0.007471   10.038914    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.069547    2.192863   10.044987    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585587    4.033317   10.827863    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.801813    1.824680   10.783446    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281864    3.650932   11.614421    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.496834    1.466249   11.620859    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958896    3.318167   12.448115    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159839    1.118059   12.428753    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703042    2.934771   13.295947    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.921303    0.733559   13.269204    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366082    2.567382   14.099445    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583952    0.382838   14.100550    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.075307    2.230625   14.880419    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.254087    0.010890   14.879824    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.813194    1.840990   15.719351    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.594334    4.025624   15.722294    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.481103    1.469625   16.543841    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265790    3.670856   16.566503    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.172933    1.117324   17.471083    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.983354    3.303251   17.414387    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910611    0.727992   18.204099    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.680539    2.939029   18.230230    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573255    0.367100   18.980656    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380078    2.580087   18.979982    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876619    4.403242   10.043941    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.661043    6.590067   10.044901    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180851    8.437997   10.814977    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.382775    6.212909   10.766074    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.874823    8.051892   11.614649    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.099773    5.853556   11.608238    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532068    7.716906   12.439998    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757285    5.498057   12.439356    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286709    7.327298   13.277855    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481483    5.095130   13.285139    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992251    6.959334   14.078581    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.175073    4.754040   14.090363    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.657344    6.586202   14.887202    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.881217    4.389849   14.894476    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373910    6.202141   15.736594    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.200938    8.426909   15.742850    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.086930    5.838601   16.577671    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.879737    8.073623   16.570862    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.769460    5.485787   17.414631    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.557968    7.682922   17.457858    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498121    5.122004   18.191365    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286981    7.312537   18.215585    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.164361    4.765260   18.979216    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.970837    6.974768   18.982163    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:23:17  -147.243549  -1.36
iter:   2 14:24:47  -190.201414  -1.12  -1.78
iter:   3 14:26:01  -143.479057  -1.72  -1.40
iter:   4 14:27:14  -138.778387  -2.16  -1.96
iter:   5 14:28:26  -138.054259  -2.78  -2.28
iter:   6 14:29:39  -138.090065  -2.96  -2.45
iter:   7 14:30:51  -137.838240c -3.32  -2.40
iter:   8 14:32:05  -137.763452c -4.01  -2.61
iter:   9 14:33:19  -137.743988c -3.84  -2.78
iter:  10 14:34:32  -137.735314c -3.96  -2.87
iter:  11 14:35:46  -137.732249c -4.66  -3.00
iter:  12 14:36:59  -137.732059c -4.68  -3.07
iter:  13 14:38:08  -137.752106c -4.75  -3.09
iter:  14 14:39:07  -137.726945c -4.48  -2.98
iter:  15 14:40:05  -137.727260c -5.08  -3.34
iter:  16 14:41:01  -137.726688c -5.43  -3.43
iter:  17 14:42:03  -137.725943c -5.54  -3.48
iter:  18 14:43:05  -137.725851c -5.51  -3.63
iter:  19 14:44:09  -137.731879c -5.46  -3.66
iter:  20 14:45:12  -137.725716c -5.78  -3.39
iter:  21 14:46:15  -137.725786c -6.16  -3.90
iter:  22 14:47:18  -137.725740c -6.43  -3.97
iter:  23 14:48:26  -137.725682c -6.38  -4.02c
iter:  24 14:49:48  -137.725608c -6.71  -4.14c
iter:  25 14:50:57  -137.725937c -6.96  -4.23c
iter:  26 14:52:00  -137.725427c -6.94  -4.09c
iter:  27 14:53:02  -137.725571c -7.04  -4.19c
iter:  28 14:54:05  -137.725582c -7.15  -4.47c
iter:  29 14:55:08  -137.725602c -7.37  -4.51c
iter:  30 14:56:11  -137.725587c -7.88c -4.76c

Converged after 30 iterations.

Dipole moment: (-160.671203, 0.116675, 0.003522) |e|*Ang

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

Kinetic:       -234.334346
Potential:      +32.091604
External:        +0.000000
XC:             +69.250646
Entropy (-ST):   -2.581550
Local:           -3.442716
--------------------------
Free energy:   -139.016362
Extrapolated:  -137.725587

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36448    1.51065
  0   358     -0.35371    1.46976
  0   359     -0.32210    1.33788
  0   360     -0.30447    1.25759

  1   357     -0.29675    1.22122
  1   358     -0.28822    1.18028
  1   359     -0.26022    1.04225
  1   360     -0.25270    1.00470


Fermi level: -0.25176

No gap

Forces in eV/Ang:
  0 Pd    0.01575    0.00340    0.15820
  1 Pd   -0.00429   -0.00378    0.19330
  2 Pd    0.00495   -0.05471    0.06139
  3 Au    0.11571   -0.02662   -0.14692
  4 Pd   -0.07338    0.04768   -0.17192
  5 Pd   -0.08397    0.08352   -0.12969
  6 Pd    0.03896    0.02858   -0.06261
  7 Pd   -0.01636    0.03117    0.03262
  8 Pd   -0.03868   -0.02629   -0.11827
  9 Pd    0.07330    0.05169   -0.11419
 10 Pd   -0.01767   -0.00448   -0.01944
 11 Pd   -0.04529    0.02331   -0.03646
 12 Au   -0.04241   -0.12358    0.13678
 13 Pd    0.02108    0.03769    0.09608
 14 Pd   -0.00422    0.09425    0.03975
 15 Pd   -0.07115   -0.00398    0.10976
 16 Pd    0.06794   -0.03761   -0.02910
 17 Pd    0.03243   -0.10688   -0.09242
 18 Au    0.12920   -0.05417    0.29604
 19 Pd    0.06292   -0.11348    0.15462
 20 Pd    0.01330    0.03353    0.02472
 21 Au   -0.05466    0.06047    0.18500
 22 Pd   -0.08793    0.08845   -0.10859
 23 Pd   -0.13361    0.11866   -0.09367
 24 Pd    0.04433   -0.01097    0.16994
 25 Pd   -0.03445   -0.03150    0.19465
 26 Pd    0.02316   -0.03661    0.01159
 27 Au    0.09183   -0.08099   -0.15767
 28 Pd   -0.05920    0.03677   -0.19278
 29 Pd   -0.06040    0.04993   -0.20578
 30 Pd   -0.02990   -0.00701   -0.03373
 31 Pd    0.00270   -0.03038   -0.00242
 32 Au   -0.07212   -0.05421   -0.12062
 33 Pd    0.04967   -0.00658   -0.14504
 34 Pd    0.01233   -0.03026   -0.04696
 35 Pd   -0.04301    0.09147   -0.07160
 36 Au    0.03460    0.03701    0.10572
 37 Pd    0.04948    0.00980   -0.01289
 38 Pd   -0.07137    0.07315    0.01513
 39 Au   -0.14089    0.10550    0.08555
 40 Au    0.11178   -0.06311   -0.18983
 41 Pd    0.13568   -0.06535   -0.08939
 42 Pd    0.09409   -0.04650    0.15411
 43 Au    0.07785   -0.08489    0.29141
 44 Pd   -0.02452   -0.04500    0.00351
 45 Pd    0.00885   -0.01417    0.05486
 46 Pd   -0.08788   -0.02449   -0.07053
 47 Pd   -0.00769    0.07631   -0.10306

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286147    0.009582   10.067544    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067538    2.191086   10.079391    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585641    4.027005   10.837480    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818345    1.819643   10.756902    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.272872    3.653882   11.587350    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.488799    1.476844   11.600541    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.960460    3.326307   12.437991    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.153585    1.126194   12.426221    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701009    2.932202   13.285246    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.936360    0.740200   13.252988    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.359986    2.567337   14.097570    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.577330    0.389460   14.096786    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.069811    2.222315   14.889503    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250695    0.018076   14.883664    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817232    1.854802   15.720657    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.586805    4.023946   15.733052    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488598    1.465773   16.537651    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.266461    3.658890   16.557471    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.187904    1.114579   17.530018    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.993437    3.290194   17.442791    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.915725    0.731101   18.209508    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.671429    2.948311   18.261650    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.558869    0.378352   18.959677    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.362579    2.598366   18.960725    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.883393    4.403207   10.075178    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655501    6.584790   10.079456    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184293    8.435621   10.815439    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.394188    6.199004   10.734266    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.868194    8.054299   11.585010    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.097530    5.857684   11.575521    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521111    7.720904   12.431670    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.755018    5.494568   12.434815    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.278967    7.320150   13.262782    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486770    5.086408   13.268640    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997987    6.954850   14.068549    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.168906    4.763340   14.079894    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.659637    6.588655   14.893914    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.889672    4.389403   14.887936    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.362834    6.205162   15.738694    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.188310    8.439877   15.755200    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.103409    5.825168   16.558926    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.898682    8.068106   16.563192    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781410    5.477509   17.443027    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.566374    7.669485   17.513232    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497842    5.114514   18.191243    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289466    7.307089   18.227366    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.150147    4.762531   18.962691    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969234    6.987142   18.962219    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 14:57:42  -142.316201  -1.81
iter:   2 14:58:44  -169.021043  -1.40  -1.92
iter:   3 14:59:46  -140.727802  -1.95  -1.54
iter:   4 15:00:49  -138.244086  -2.49  -2.12
iter:   5 15:01:51  -137.955600  -3.18  -2.53
iter:   6 15:02:53  -137.950877c -3.69  -2.70
iter:   7 15:03:56  -137.865275c -3.75  -2.70
iter:   8 15:04:59  -137.856347c -4.45  -2.95
iter:   9 15:06:01  -137.850656c -4.17  -3.03
iter:  10 15:07:03  -137.848537c -4.72  -3.18
iter:  11 15:08:06  -137.849623c -5.23  -3.28
iter:  12 15:09:09  -137.849148c -5.05  -3.29
iter:  13 15:10:11  -137.851038c -5.21  -3.30
iter:  14 15:11:14  -137.846086c -5.15  -3.38
iter:  15 15:12:16  -137.846035c -5.82  -3.57
iter:  16 15:13:19  -137.845938c -6.09  -3.66
iter:  17 15:14:22  -137.845899c -6.09  -3.67
iter:  18 15:15:25  -137.845705c -5.95  -3.84
iter:  19 15:16:27  -137.847242c -5.80  -3.90
iter:  20 15:17:29  -137.845768c -6.49  -3.79
iter:  21 15:18:32  -137.845878c -6.98  -4.23c
iter:  22 15:19:35  -137.845836c -7.01  -4.33c
iter:  23 15:20:37  -137.845942c -7.12  -4.44c
iter:  24 15:21:40  -137.845863c -7.47c -4.38c

Converged after 24 iterations.

Dipole moment: (-161.381062, -0.462019, 0.000169) |e|*Ang

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

Kinetic:       -236.721382
Potential:      +33.922133
External:        +0.000000
XC:             +69.683895
Entropy (-ST):   -2.570816
Local:           -3.445102
--------------------------
Free energy:   -139.131272
Extrapolated:  -137.845863

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37287    1.50480
  0   358     -0.36235    1.46454
  0   359     -0.32996    1.32853
  0   360     -0.30983    1.23599

  1   357     -0.30625    1.21903
  1   358     -0.29553    1.16740
  1   359     -0.26941    1.03837
  1   360     -0.26015    0.99210


Fermi level: -0.26173

No gap

Forces in eV/Ang:
  0 Pd    0.01263   -0.03028    0.02866
  1 Pd    0.03884   -0.00173    0.02030
  2 Pd    0.01670   -0.01998   -0.03401
  3 Au    0.02334   -0.02532   -0.12508
  4 Pd   -0.02774    0.03560   -0.07777
  5 Pd   -0.03894    0.02907   -0.05486
  6 Pd   -0.01880   -0.03046    0.11443
  7 Pd   -0.00216    0.00125    0.18824
  8 Pd   -0.03478   -0.00284   -0.07354
  9 Pd   -0.05636    0.00068   -0.02069
 10 Pd    0.00507    0.01765   -0.06851
 11 Pd    0.00163   -0.03224   -0.07458
 12 Au    0.01860   -0.01540    0.07519
 13 Pd    0.02330   -0.02833    0.11253
 14 Pd   -0.02719    0.00695    0.06576
 15 Pd   -0.02823    0.00699    0.04597
 16 Pd    0.05733   -0.04828    0.02381
 17 Pd    0.07664   -0.04737   -0.11671
 18 Au    0.01856   -0.05308    0.16810
 19 Pd   -0.00328   -0.03440    0.05151
 20 Pd    0.01920    0.00492    0.00024
 21 Au   -0.03351    0.01138    0.10797
 22 Pd   -0.03423    0.08591   -0.01815
 23 Pd   -0.09935    0.04331    0.00015
 24 Pd    0.03998   -0.03707   -0.03325
 25 Pd    0.01317   -0.03430    0.01034
 26 Pd    0.00840   -0.02514   -0.01223
 27 Au    0.03529   -0.00932   -0.10460
 28 Pd   -0.04834    0.02742   -0.09329
 29 Pd   -0.07129    0.05555   -0.10551
 30 Pd    0.01568   -0.01510    0.11125
 31 Pd    0.01289    0.03869    0.16129
 32 Au   -0.03359    0.04660   -0.02712
 33 Pd   -0.01096    0.06601   -0.05019
 34 Pd   -0.06622    0.04792   -0.06021
 35 Pd    0.01163   -0.01632   -0.08118
 36 Au    0.07317    0.02265    0.07548
 37 Pd   -0.01052   -0.02473    0.01257
 38 Pd    0.00650    0.06890    0.00734
 39 Au   -0.01873   -0.02040   -0.02312
 40 Au    0.02298    0.00899   -0.12213
 41 Pd    0.01801   -0.04933   -0.12643
 42 Pd    0.02174    0.00284    0.06745
 43 Au    0.05675    0.00746    0.13423
 44 Pd   -0.01055   -0.00998    0.01209
 45 Pd    0.05570   -0.03530    0.00236
 46 Pd   -0.02365   -0.00583   -0.06321
 47 Pd   -0.01419    0.02142   -0.07627

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.289385    0.006746   10.087745    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.071829    2.189413   10.101299    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587872    4.021881   10.837073    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829319    1.812931   10.723266    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.265360    3.658695   11.562147    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481243    1.485355   11.582204    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956338    3.327358   12.450192    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148508    1.131863   12.450049    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696550    2.931203   13.272350    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.936858    0.742925   13.242607    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.356246    2.570284   14.086793    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574523    0.389180   14.084509    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.070434    2.220861   14.899813    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249536    0.017907   14.897554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.817223    1.862241   15.729047    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580443    4.023703   15.742424    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499563    1.457477   16.537470    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.276415    3.647963   16.537786    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195728    1.107771   17.590222    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998017    3.280667   17.466494    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.922523    0.732413   18.212905    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.661610    2.954529   18.294609    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546309    0.395748   18.944789    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.340439    2.613806   18.949182    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892715    4.398332   10.087631    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.654697    6.576835   10.099903    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.187181    8.432155   10.813204    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403826    6.190183   10.699522    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858791    8.058130   11.556507    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.088875    5.866472   11.543177    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515254    7.722885   12.443046    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754640    5.499280   12.455136    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.271660    7.324289   13.252958    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486592    5.088641   13.255700    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.992498    6.960013   14.053272    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.167882    4.763190   14.062766    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670445    6.591790   14.904222    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.892568    4.384543   14.884576    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.358403    6.213289   15.740720    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183497    8.441581   15.757317    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.114557    5.818305   16.536128    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.909716    8.060037   16.543107    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789342    5.473408   17.469172    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.577411    7.663924   17.565270    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.497711    5.109108   18.192711    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299625    7.297599   18.234973    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.139349    4.760799   18.942495    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966114    6.996681   18.939111    ( 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 15:23:12  -138.763598  -2.03
iter:   2 15:24:14  -139.189535  -2.36  -2.26
iter:   3 15:25:15  -139.302344  -2.73  -2.26
iter:   4 15:26:17  -137.939099  -3.28  -2.20
iter:   5 15:27:20  -137.919964  -3.93  -2.88
iter:   6 15:28:23  -137.911380c -4.18  -3.00
iter:   7 15:29:25  -137.907755c -4.25  -3.11
iter:   8 15:30:28  -137.907438c -4.73  -3.25
iter:   9 15:31:29  -137.906173c -5.04  -3.33
iter:  10 15:32:32  -137.913154c -5.08  -3.39
iter:  11 15:33:33  -137.905037c -5.03  -3.29
iter:  12 15:34:33  -137.905168c -5.60  -3.68
iter:  13 15:35:29  -137.905020c -5.96  -3.78
iter:  14 15:36:23  -137.904879c -5.75  -3.88
iter:  15 15:37:17  -137.904967c -6.08  -4.08c
iter:  16 15:38:24  -137.904727c -6.51  -4.18c
iter:  17 15:39:36  -137.904970c -6.77  -4.09c
iter:  18 15:40:48  -137.904821c -6.98  -4.25c
iter:  19 15:42:00  -137.904853c -7.13  -4.31c
iter:  20 15:43:12  -137.904846c -6.97  -4.39c
iter:  21 15:44:25  -137.904857c -7.30  -4.52c
iter:  22 15:45:37  -137.904774c -7.51c -4.62c

Converged after 22 iterations.

Dipole moment: (-161.236312, -0.405863, -0.003773) |e|*Ang

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

Kinetic:       -239.493632
Potential:      +36.099555
External:        +0.000000
XC:             +70.204585
Entropy (-ST):   -2.559267
Local:           -3.435648
--------------------------
Free energy:   -139.184407
Extrapolated:  -137.904774

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38410    1.50272
  0   358     -0.37290    1.45971
  0   359     -0.33992    1.32035
  0   360     -0.31926    1.22484

  1   357     -0.31703    1.21420
  1   358     -0.30474    1.15490
  1   359     -0.28038    1.03435
  1   360     -0.26659    0.96540


Fermi level: -0.27351

No gap

Forces in eV/Ang:
  0 Pd    0.02132   -0.03455    0.01571
  1 Pd    0.04954   -0.02298   -0.01385
  2 Pd   -0.00710    0.03073   -0.06720
  3 Au   -0.05117   -0.00774   -0.04951
  4 Pd    0.02435    0.00178   -0.00177
  5 Pd    0.02217   -0.04064    0.00241
  6 Pd    0.00428   -0.01848    0.03310
  7 Pd   -0.01755   -0.00815    0.09180
  8 Pd   -0.03155   -0.01027   -0.00137
  9 Pd   -0.06372    0.01798    0.01219
 10 Pd   -0.01368    0.01150   -0.02258
 11 Pd    0.00584   -0.00589   -0.02854
 12 Au    0.02677   -0.03122    0.10788
 13 Pd    0.02370   -0.00767    0.13036
 14 Pd    0.02021   -0.05673    0.03414
 15 Pd    0.02719   -0.02367    0.00446
 16 Pd    0.01019   -0.01356    0.00280
 17 Pd    0.02058   -0.00030   -0.04683
 18 Au   -0.02277   -0.02068    0.03727
 19 Pd   -0.04363    0.02868   -0.02543
 20 Pd   -0.00762   -0.02063   -0.03128
 21 Au   -0.04003    0.02058    0.01727
 22 Pd    0.01304    0.01683    0.02082
 23 Pd   -0.01557   -0.01212    0.03280
 24 Pd    0.02027   -0.03771   -0.02418
 25 Pd    0.04785   -0.02864   -0.03190
 26 Pd   -0.03542    0.02161   -0.02937
 27 Au   -0.02520    0.04369   -0.03116
 28 Pd    0.00689    0.00211   -0.00439
 29 Pd   -0.00228   -0.00817   -0.00820
 30 Pd    0.03367   -0.00283    0.06543
 31 Pd   -0.03235    0.03269    0.07168
 32 Au   -0.02854    0.01474    0.00447
 33 Pd   -0.00873    0.08129    0.01617
 34 Pd   -0.03556    0.03498   -0.04701
 35 Pd   -0.01074    0.00746   -0.05810
 36 Au    0.00058   -0.00913    0.09999
 37 Pd   -0.00018    0.01519    0.06678
 38 Pd    0.06916    0.00057    0.00256
 39 Au    0.01680   -0.02164   -0.01395
 40 Au   -0.01604    0.00671   -0.05279
 41 Pd   -0.00424    0.00032   -0.06402
 42 Pd   -0.02911    0.03580   -0.02675
 43 Au   -0.01121    0.04691    0.01344
 44 Pd    0.00614    0.01308   -0.01530
 45 Pd    0.05063   -0.01566   -0.03882
 46 Pd    0.03221   -0.01278   -0.04619
 47 Pd    0.00866   -0.01864   -0.03673

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292875    0.002327   10.096630    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078376    2.186012   10.107497    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587335    4.024222   10.829796    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.826653    1.810205   10.708180    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.266215    3.659802   11.554537    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482085    1.482839   11.577059    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956079    3.326402   12.455174    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144539    1.132943   12.464702    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.691896    2.929559   13.269229    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.931001    0.746288   13.240592    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.353023    2.572240   14.082027    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574038    0.389340   14.078580    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.073287    2.216454   14.915218    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.251484    0.017831   14.915812    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.820463    1.858014   15.734551    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582078    4.020478   15.745419    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503357    1.454071   16.536979    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280465    3.644982   16.527941    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195646    1.104083   17.612554    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.994567    3.281380   17.470877    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923499    0.730313   18.210324    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.653914    2.959184   18.306087    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544103    0.401917   18.942195    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.332953    2.617006   18.948799    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.897571    4.392936   10.090612    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.659834    6.571317   10.103633    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.183674    8.434167   10.809164    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.403477    6.192422   10.685702    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.857445    8.059118   11.547760    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087296    5.867207   11.532893    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516795    7.723633   12.451933    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.750154    5.503798   12.466680    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266212    7.326073   13.250341    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485942    5.097618   13.253980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.988052    6.964715   14.043556    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165705    4.764857   14.051517    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.672427    6.591276   14.918526    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894050    4.385429   14.891249    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364941    6.214584   15.741605    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.183870    8.440472   15.757306    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.116294    5.816219   16.524230    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913102    8.058355   16.531277    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788293    5.476131   17.473809    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578637    7.667233   17.582691    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498628    5.108923   18.191014    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.307962    7.293236   18.233003    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.139844    4.758677   18.931134    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.966448    6.997439   18.928134    ( 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 15:47:23  -138.024860  -2.73
iter:   2 15:48:37  -138.750683  -3.11  -2.76
iter:   3 15:49:49  -138.010521  -3.42  -2.28
iter:   4 15:51:02  -137.926602  -4.19  -2.83
iter:   5 15:52:15  -137.924622c -4.77  -3.29
iter:   6 15:53:28  -137.923352c -4.90  -3.35
iter:   7 15:54:41  -137.922759c -5.02  -3.48
iter:   8 15:55:52  -137.923856c -5.46  -3.64
iter:   9 15:56:54  -137.923167c -5.71  -3.69
iter:  10 15:57:57  -137.922648c -5.67  -3.57
iter:  11 15:58:59  -137.922477c -5.87  -3.88
iter:  12 16:00:01  -137.922450c -6.24  -4.06c
iter:  13 16:01:02  -137.922350c -6.63  -4.11c
iter:  14 16:02:05  -137.922431c -6.68  -4.21c
iter:  15 16:03:06  -137.922123c -6.42  -4.30c
iter:  16 16:04:09  -137.922339c -6.87  -3.98
iter:  17 16:05:11  -137.922307c -7.17  -4.48c
iter:  18 16:06:15  -137.922302c -7.64c -4.66c

Converged after 18 iterations.

Dipole moment: (-160.627015, -0.182115, -0.000622) |e|*Ang

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

Kinetic:       -240.655967
Potential:      +37.036476
External:        +0.000000
XC:             +70.400225
Entropy (-ST):   -2.555874
Local:           -3.425100
--------------------------
Free energy:   -139.200239
Extrapolated:  -137.922302

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39086    1.50394
  0   358     -0.37941    1.45999
  0   359     -0.34538    1.31598
  0   360     -0.32521    1.22253

  1   357     -0.32431    1.21827
  1   358     -0.31022    1.15023
  1   359     -0.28541    1.02730
  1   360     -0.27115    0.95608


Fermi level: -0.27994

No gap

Forces in eV/Ang:
  0 Pd    0.00763   -0.00518   -0.00542
  1 Pd    0.00436   -0.01606   -0.02409
  2 Pd    0.00057    0.00284   -0.01633
  3 Au    0.00031   -0.01065    0.00172
  4 Pd    0.01048   -0.00183   -0.00050
  5 Pd    0.00171   -0.01687   -0.00088
  6 Pd   -0.00025   -0.01399    0.03592
  7 Pd   -0.01079    0.01006    0.04627
  8 Pd   -0.00972    0.00981   -0.01469
  9 Pd   -0.03995    0.01366   -0.00143
 10 Pd   -0.00242    0.01168   -0.01448
 11 Pd    0.01089   -0.00680   -0.02127
 12 Au    0.01563    0.01217    0.04287
 13 Pd    0.00821   -0.01005    0.09271
 14 Pd    0.02557   -0.02581    0.01578
 15 Pd    0.02106   -0.02240   -0.00290
 16 Pd   -0.00765    0.01601    0.01406
 17 Pd   -0.01276   -0.00351   -0.00820
 18 Au   -0.02003    0.00517    0.01128
 19 Pd   -0.02842    0.01350   -0.02226
 20 Pd   -0.00525   -0.00638   -0.01981
 21 Au   -0.02687    0.01817   -0.01337
 22 Pd    0.00102    0.00181    0.02678
 23 Pd    0.00094   -0.00810    0.02725
 24 Pd    0.00350   -0.00751   -0.01982
 25 Pd    0.01513   -0.00703   -0.02465
 26 Pd   -0.01797    0.00239   -0.01398
 27 Au    0.00044    0.01311    0.00461
 28 Pd    0.01513   -0.00280   -0.00187
 29 Pd    0.00486   -0.01003   -0.00620
 30 Pd    0.00238   -0.01000    0.04925
 31 Pd   -0.00860    0.01601    0.01740
 32 Au   -0.00264    0.01730   -0.00544
 33 Pd   -0.03389    0.02988   -0.00084
 34 Pd   -0.01660    0.02508   -0.03163
 35 Pd    0.01021   -0.02409   -0.03531
 36 Au    0.00700   -0.00864    0.04504
 37 Pd   -0.00046   -0.01193    0.03401
 38 Pd    0.03130   -0.01344    0.00470
 39 Au    0.02262   -0.02200   -0.01469
 40 Au   -0.01307    0.01650   -0.03079
 41 Pd   -0.01511    0.01640   -0.01249
 42 Pd   -0.01739    0.02743   -0.02273
 43 Au   -0.00750    0.01622   -0.00806
 44 Pd    0.00092    0.01781   -0.02152
 45 Pd    0.01865   -0.01151   -0.02887
 46 Pd    0.03220   -0.01392   -0.01873
 47 Pd    0.02216   -0.02319   -0.01509

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.295314    0.000266   10.100415    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.080948    2.182356   10.107907    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587381    4.024768   10.825655    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.827274    1.807229   10.701660    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267350    3.660196   11.549986    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481828    1.480347   11.573740    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.955918    3.324312   12.462303    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141233    1.135467   12.477055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688745    2.930504   13.264879    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.923728    0.749859   13.238556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.351325    2.574765   14.077851    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575204    0.388586   14.072833    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.076317    2.216634   14.927297    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253176    0.016538   14.936554    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.825616    1.853723   15.739043    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.585237    4.015914   15.746752    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504017    1.455163   16.538802    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280001    3.642512   16.522629    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193524    1.103440   17.625780    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.989752    3.282654   17.470859    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.923431    0.728945   18.206834    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.646641    2.964097   18.309978    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542431    0.405193   18.944161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.329242    2.618133   18.951674    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900182    4.390041   10.090279    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.663355    6.568094   10.103228    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180123    8.434807   10.805759    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404450    6.194088   10.679711    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.858766    8.059246   11.542409    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.087113    5.866398   11.526122    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.516862    7.722465   12.462348    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747445    5.507611   12.473268    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.263582    7.329139   13.247558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480597    5.104589   13.251960    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.984201    6.970013   14.034714    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166397    4.761943   14.041539    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.674681    6.590029   14.930513    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.894918    4.383548   14.898107    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.371013    6.213338   15.742793    ( 0.0000,  0.0000,  0.0000)
  39 Au     7.186690    8.437386   15.755658    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.115963    5.817377   16.514062    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913022    8.059881   16.524777    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.786165    5.480706   17.473884    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.578676    7.669838   17.590982    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498974    5.111141   18.187152    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.313764    7.289561   18.228702    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144000    4.755643   18.923414    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.969896    6.994929   18.920797    ( 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 16:07:46  -138.147860  -2.89
iter:   2 16:08:48  -142.275261  -2.58  -2.54
iter:   3 16:09:49  -138.049159  -3.00  -1.98
iter:   4 16:10:51  -137.936980  -3.84  -2.77
iter:   5 16:11:52  -137.931501c -4.41  -3.26
iter:   6 16:12:53  -137.929942c -5.14  -3.31
iter:   7 16:13:55  -137.928929c -5.07  -3.50
iter:   8 16:14:57  -137.928579c -5.52  -3.72
iter:   9 16:15:57  -137.928925c -5.81  -3.74
iter:  10 16:16:59  -137.928493c -5.95  -3.94
iter:  11 16:18:01  -137.928575c -6.29  -4.07c
iter:  12 16:19:03  -137.928443c -6.36  -4.12c
iter:  13 16:20:03  -137.928301c -6.78  -4.21c
iter:  14 16:21:04  -137.928447c -7.06  -4.41c
iter:  15 16:22:06  -137.928229c -6.94  -4.32c
iter:  16 16:23:07  -137.928291c -7.39  -4.60c
iter:  17 16:24:08  -137.928279c -7.82c -4.69c

Converged after 17 iterations.

Dipole moment: (-160.125084, 0.103684, 0.001447) |e|*Ang

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

Kinetic:       -241.052307
Potential:      +37.329722
External:        +0.000000
XC:             +70.495247
Entropy (-ST):   -2.554764
Local:           -3.423558
--------------------------
Free energy:   -139.205661
Extrapolated:  -137.928279

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39405    1.50586
  0   358     -0.38234    1.46100
  0   359     -0.34812    1.31625
  0   360     -0.32820    1.22403

  1   357     -0.32782    1.22222
  1   358     -0.31238    1.14770
  1   359     -0.28691    1.02141
  1   360     -0.27273    0.95057


Fermi level: -0.28262

No gap

Forces in eV/Ang:
  0 Pd   -0.00866    0.00598    0.01499
  1 Pd   -0.00818   -0.00374    0.00856
  2 Pd    0.00511   -0.00512    0.00914
  3 Au    0.00426   -0.00223    0.02025
  4 Pd   -0.00326   -0.00651    0.00388
  5 Pd    0.00626   -0.00167    0.00324
  6 Pd    0.00575   -0.00103   -0.02085
  7 Pd   -0.01321    0.00239   -0.00488
  8 Pd    0.00517    0.00668    0.00877
  9 Pd    0.00525    0.00641    0.00047
 10 Pd   -0.00131   -0.00397    0.00487
 11 Pd    0.00629    0.00861    0.00925
 12 Au    0.00047   -0.00328    0.00589
 13 Pd    0.00226    0.00168    0.01486
 14 Pd    0.00907   -0.00136   -0.02238
 15 Pd    0.00273   -0.00005   -0.01512
 16 Pd   -0.02053    0.01534    0.02051
 17 Pd   -0.02056    0.01023    0.02395
 18 Au   -0.00324    0.00503   -0.00371
 19 Pd    0.00189    0.00405   -0.01397
 20 Pd   -0.00194    0.00126   -0.00325
 21 Au    0.00215    0.00856   -0.01499
 22 Pd   -0.00839    0.00374    0.00847
 23 Pd   -0.00961    0.00928    0.01098
 24 Pd   -0.00355   -0.00356    0.01139
 25 Pd    0.00437    0.00591    0.00593
 26 Pd    0.00880   -0.00176    0.00753
 27 Au    0.00155   -0.00894    0.02393
 28 Pd    0.00607   -0.00432    0.00532
 29 Pd    0.01018   -0.00777    0.00406
 30 Pd   -0.00079    0.00488    0.00099
 31 Pd   -0.00420   -0.00551   -0.01883
 32 Au   -0.00351    0.00020    0.00734
 33 Pd   -0.00841   -0.01103    0.00584
 34 Pd    0.01665   -0.00270   -0.00580
 35 Pd   -0.00645   -0.00120   -0.00109
 36 Au   -0.00774   -0.00993    0.00244
 37 Pd    0.01674   -0.00295   -0.00001
 38 Pd   -0.00021   -0.02470   -0.02226
 39 Au    0.00901    0.00911   -0.01486
 40 Au   -0.00429   -0.00240   -0.00853
 41 Pd   -0.00169    0.02109    0.02246
 42 Pd   -0.00162   -0.00213   -0.01907
 43 Au   -0.00781    0.00732   -0.00776
 44 Pd    0.00206   -0.00678   -0.00830
 45 Pd   -0.00584    0.00305   -0.01136
 46 Pd    0.01119   -0.00569   -0.00590
 47 Pd    0.01491   -0.01065   -0.00035

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.706    32.706   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    117.339   117.339   1.2% |
Hamiltonian:                                19.338     0.100   0.0% |
 Atomic:                                     4.655     3.709   0.0% |
  XC Correction:                             0.946     0.946   0.0% |
 Calculate atomic Hamiltonians:              9.834     9.834   0.1% |
 Communicate:                                0.030     0.030   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.049     0.049   0.0% |
 XC 3D grid:                                 4.669     4.669   0.0% |
LCAO initialization:                        87.585     0.282   0.0% |
 LCAO eigensolver:                           5.640     0.002   0.0% |
  Calculate projections:                     0.040     0.040   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.455     0.455   0.0% |
  Potential matrix:                          5.057     5.057   0.1% |
  Sum over cells:                            0.041     0.041   0.0% |
 LCAO to grid:                              80.529    80.529   0.8% |
 Set positions (LCAO WFS):                   1.133     0.260   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.605     0.605   0.0% |
  ST tci:                                    0.213     0.213   0.0% |
  mktci:                                     0.055     0.055   0.0% |
PWDescriptor:                                0.637     0.637   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                                9391.497   255.719   2.6% ||
 Davidson:                                7934.064  1372.216  14.2% |-----|
  Apply H:                                 827.894   812.236   8.4% |--|
   HMM T:                                   15.658    15.658   0.2% |
  Subspace diag:                          1366.944     0.043   0.0% |
   calc_h_matrix:                         1038.913   224.515   2.3% ||
    Apply H:                               814.398   797.967   8.2% |--|
     HMM T:                                 16.431    16.431   0.2% |
   diagonalize:                             24.510    24.510   0.3% |
   rotate_psi:                             303.478   303.478   3.1% ||
  calc. matrices:                         2957.804  1332.310  13.7% |----|
   Apply H:                               1625.494  1594.928  16.5% |------|
    HMM T:                                  30.565    30.565   0.3% |
  diagonalize:                             844.577   844.577   8.7% |--|
  rotate_psi:                              564.629   564.629   5.8% |-|
 Density:                                  768.364     0.007   0.0% |
  Atomic density matrices:                   2.643     2.643   0.0% |
  Mix:                                     301.468   301.468   3.1% ||
  Multipole moments:                         0.110     0.110   0.0% |
  Pseudo density:                          464.135   464.128   4.8% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              407.980     2.363   0.0% |
  Atomic:                                   55.858    32.650   0.3% |
   XC Correction:                           23.209    23.209   0.2% |
  Calculate atomic Hamiltonians:           238.179   238.179   2.5% ||
  Communicate:                               1.084     1.084   0.0% |
  Poisson:                                   1.236     1.236   0.0% |
  XC 3D grid:                              109.259   109.259   1.1% |
 Orthonormalize:                            25.369     0.003   0.0% |
  calc_s_matrix:                             4.640     4.640   0.0% |
  inverse-cholesky:                          0.402     0.402   0.0% |
  projections:                              13.741    13.741   0.1% |
  rotate_psi_s:                              6.583     6.583   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      42.174    42.174   0.4% |
-------------------------------------------------------------------
Total:                                              9691.315 100.0%

Memory usage: 1.30 GiB
Date: Thu Mar 23 16:24:27 2023
