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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 15:17:39 2023
Arch:   x86_64
Pid:    57843
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 ...

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

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

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: 225.89 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             Pd        
                   Au             Pd              
             Au     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PAu            PPd                
          Pd             Pd             Au        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                APd    Au       Pd                
          Pd                                      
                          Au                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     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 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 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 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 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 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     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 15:20:57  -179.281955
iter:   2 15:22:06  -170.594243  -1.25  -1.20
iter:   3 15:23:14  -173.284379  -1.58  -1.25
iter:   4 15:24:24  -165.609180  -1.41  -1.25
iter:   5 15:25:33  -153.511019  -0.71  -1.29
iter:   6 15:26:42  -148.634695  -1.28  -1.58
iter:   7 15:27:51  -141.768309  -1.91  -1.77
iter:   8 15:28:57  -139.212065  -1.94  -1.83
iter:   9 15:30:03  -138.834999  -2.40  -1.93
iter:  10 15:31:11  -138.690803  -2.22  -2.03
iter:  11 15:32:20  -138.744247c -2.94  -2.13
iter:  12 15:33:29  -138.270256  -3.22  -2.13
iter:  13 15:34:38  -138.069680  -3.19  -2.19
iter:  14 15:35:47  -137.882420  -2.85  -2.28
iter:  15 15:36:55  -137.853433c -3.23  -2.42
iter:  16 15:38:03  -137.853937c -3.90  -2.51
iter:  17 15:39:13  -137.893915c -3.62  -2.58
iter:  18 15:40:17  -137.810551c -3.42  -2.55
iter:  19 15:41:26  -137.779312c -4.10  -2.83
iter:  20 15:42:33  -137.780310c -4.78  -3.10
iter:  21 15:43:43  -137.775640c -4.94  -3.15
iter:  22 15:44:52  -137.778856c -4.83  -3.34
iter:  23 15:46:01  -137.774271c -5.22  -3.35
iter:  24 15:47:10  -137.775352c -5.90  -3.58
iter:  25 15:48:20  -137.774471c -6.19  -3.62
iter:  26 15:49:29  -137.774783c -5.80  -3.71
iter:  27 15:50:39  -137.774205c -6.14  -3.84
iter:  28 15:51:46  -137.774467c -6.80  -3.91
iter:  29 15:52:51  -137.774230c -6.42  -3.97
iter:  30 15:53:59  -137.774877c -6.46  -3.92
iter:  31 15:55:08  -137.774249c -6.74  -4.13c
iter:  32 15:56:18  -137.774508c -7.14  -4.22c
iter:  33 15:57:34  -137.774406c -7.30  -4.47c
iter:  34 15:58:34  -137.774472c -7.26  -4.53c
iter:  35 15:59:34  -137.774426c -8.01c -4.69c

Converged after 35 iterations.

Dipole moment: (-156.355630, 1.246364, 0.101595) |e|*Ang

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

Kinetic:       -233.574804
Potential:      +30.057978
External:        +0.000000
XC:             +70.474371
Entropy (-ST):   -2.620846
Local:           -3.421548
--------------------------
Free energy:   -139.084849
Extrapolated:  -137.774426

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40174    1.48398
  0   358     -0.38060    1.39900
  0   359     -0.36857    1.34723
  0   360     -0.31234    1.08096

  1   357     -0.33255    1.18023
  1   358     -0.32074    1.12251
  1   359     -0.29865    1.01270
  1   360     -0.28597    0.94936


Fermi level: -0.29611

No gap

Forces in eV/Ang:
  0 Au   -0.05206   -0.12345   -0.50928
  1 Au    0.18186    0.22299   -0.30001
  2 Au    0.23588   -0.21286   -0.48830
  3 Pd    0.02033    0.00245    0.05458
  4 Pd   -0.05836    0.29925   -0.13312
  5 Pd   -0.25920    0.28327   -0.21557
  6 Pd   -0.01426    0.15188    0.10121
  7 Au    0.08469    0.24373    0.36606
  8 Pd    0.03328   -0.24464    0.24906
  9 Pd    0.11256    0.00718    0.22529
 10 Pd   -0.03002    0.15696    0.07640
 11 Pd   -0.11654    0.11888    0.22611
 12 Pd    0.07781    0.06966    0.08678
 13 Pd    0.12044   -0.09619    0.16156
 14 Pd   -0.28755   -0.00033   -0.24379
 15 Pd   -0.10663    0.19544   -0.42259
 16 Au    0.23388   -0.23448   -0.05395
 17 Pd    0.32962   -0.01118   -0.07853
 18 Pd    0.21661   -0.04431    0.28426
 19 Pd   -0.10825    0.01492    0.19201
 20 Pd   -0.07249   -0.12105   -0.12920
 21 Au   -0.35397    0.05384    0.52936
 22 Pd   -0.08514   -0.13215   -0.29335
 23 Pd    0.14718    0.00116   -0.24399
 24 Pd   -0.08505   -0.10390    0.23451
 25 Pd    0.07348   -0.04076   -0.00222
 26 Pd    0.19504   -0.20858    0.01826
 27 Pd    0.23841   -0.14162    0.01882
 28 Au   -0.39551    0.28682   -0.72880
 29 Pd   -0.34060   -0.03529   -0.21887
 30 Au    0.05168   -0.07747    0.17775
 31 Au   -0.30662   -0.20665    0.10054
 32 Pd    0.25278   -0.24760    0.16755
 33 Pd    0.35449   -0.14805    0.32806
 34 Pd   -0.20163   -0.00459    0.36052
 35 Pd   -0.00428    0.00744    0.12091
 36 Pd    0.00061   -0.02134    0.24872
 37 Pd   -0.07396   -0.04826    0.07957
 38 Pd    0.02572    0.11948   -0.16896
 39 Pd   -0.03637    0.03860   -0.02041
 40 Pd    0.08582   -0.03369    0.06682
 41 Pd   -0.04959   -0.21172    0.04501
 42 Pd   -0.18025    0.12873    0.14560
 43 Pd    0.02524   -0.05796    0.24089
 44 Au    0.02576    0.24410    0.40844
 45 Pd    0.10867    0.06376   -0.14310
 46 Pd    0.06110    0.04524   -0.44002
 47 Pd   -0.07739    0.05501   -0.50070

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.275680   -0.012345    9.949072    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.094258    2.220944    9.969999    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.611695    4.009564   10.770557    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794954    1.832449   10.824845    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275050    3.694333   11.625461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459780    1.494091   11.617216    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972239    3.313156   12.468280    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.186948    1.123696   12.494766    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.693842    2.907063   13.302453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.906583    0.733600   13.300076    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380291    2.580782   14.104574    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576453    0.378329   14.119544    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083853    2.205611   14.924998    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.292930   -0.009619   14.932476    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.764165    1.832172   15.711328    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.577443    4.050393   15.693447    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.509088    1.442316   16.549698    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.313848    3.663290   16.547240    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.200140    1.094891   17.402906    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962840    3.299459   17.393681    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888078    0.720777   18.180946    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.655117    2.936910   18.246802    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579593    0.353226   18.983918    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398011    2.565201   18.988854    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862754    4.386900   10.023451    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.673792    6.591859    9.999778    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.197983    8.407281   10.821213    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.407134    6.215332   10.821269    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.831708    8.090380   11.565893    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.042012    5.859524   11.616886    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.569206    7.687510   12.475934    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.738189    5.475948   12.468214    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.306164    7.304057   13.294302    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521148    5.115367   13.310353    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.953502    6.961917   14.132985    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178051    4.764475   14.109024    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666506    6.593801   14.941192    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863862    4.392464   14.924277    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385864    6.241443   15.718810    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174842    8.431999   15.733665    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084655    5.859685   16.561775    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.866299    8.040526   16.559594    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.750827    5.509485   17.389040    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.566562    7.689462   17.398569    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.488276    5.154581   18.234710    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291753    7.335193   18.179556    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.184589    4.768255   18.969251    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.965926    6.967877   18.963183    ( 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 16:01:18  -153.512261  -1.36
iter:   2 16:02:19  -206.697543  -0.91  -1.67
iter:   3 16:03:20  -144.816082  -1.58  -1.35
iter:   4 16:04:18  -139.044491  -2.08  -1.92
iter:   5 16:05:16  -138.574172  -2.85  -2.31
iter:   6 16:06:18  -138.443578  -2.94  -2.39
iter:   7 16:07:20  -138.254227c -3.52  -2.41
iter:   8 16:08:21  -138.152768c -3.30  -2.56
iter:   9 16:09:24  -138.127865c -3.86  -2.79
iter:  10 16:10:48  -138.130945c -4.23  -2.93
iter:  11 16:12:10  -138.121561c -4.74  -2.98
iter:  12 16:13:33  -138.124651c -4.70  -3.06
iter:  13 16:14:56  -138.126190c -4.70  -3.12
iter:  14 16:16:16  -138.118039c -4.59  -3.07
iter:  15 16:17:39  -138.118213c -5.08  -3.40
iter:  16 16:19:00  -138.118798c -5.52  -3.46
iter:  17 16:20:23  -138.117126c -5.44  -3.60
iter:  18 16:21:45  -138.117360c -5.36  -3.53
iter:  19 16:23:14  -138.116663c -5.88  -3.82
iter:  20 16:24:46  -138.116825c -6.03  -3.79
iter:  21 16:26:00  -138.116598c -6.50  -3.99
iter:  22 16:27:12  -138.116804c -6.30  -4.11c
iter:  23 16:28:37  -138.116327c -6.88  -4.19c
iter:  24 16:30:08  -138.116630c -7.02  -4.25c
iter:  25 16:31:20  -138.116544c -7.00  -4.31c
iter:  26 16:32:44  -138.116691c -7.25  -4.40c
iter:  27 16:34:10  -138.116612c -7.21  -4.41c
iter:  28 16:35:35  -138.116664c -7.63c -4.66c

Converged after 28 iterations.

Dipole moment: (-157.352370, 2.353717, 0.103406) |e|*Ang

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

Kinetic:       -243.321372
Potential:      +38.174233
External:        +0.000000
XC:             +71.786188
Entropy (-ST):   -2.613041
Local:           -3.449192
--------------------------
Free energy:   -139.423184
Extrapolated:  -138.116664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40796    1.47053
  0   358     -0.38624    1.38179
  0   359     -0.37163    1.31771
  0   360     -0.32530    1.09714

  1   357     -0.34070    1.17274
  1   358     -0.33178    1.12916
  1   359     -0.30729    1.00739
  1   360     -0.29503    0.94616


Fermi level: -0.30581

No gap

Forces in eV/Ang:
  0 Au    0.08912   -0.01390   -0.04066
  1 Au    0.01515   -0.03094   -0.03338
  2 Au    0.03311    0.04522   -0.18597
  3 Pd   -0.09125    0.12049    0.04242
  4 Pd    0.03628    0.02931   -0.10313
  5 Pd    0.05459   -0.03400   -0.07397
  6 Pd   -0.08733   -0.00852    0.04466
  7 Au   -0.04117    0.01738   -0.14059
  8 Pd    0.03031    0.00054   -0.03945
  9 Pd    0.00651   -0.06193    0.02011
 10 Pd    0.03481   -0.00867    0.04240
 11 Pd   -0.00380   -0.10940   -0.03684
 12 Pd   -0.00384    0.03739    0.12075
 13 Pd    0.07664   -0.03663    0.08011
 14 Pd   -0.00734    0.05586    0.16515
 15 Pd   -0.04291   -0.01223    0.19132
 16 Au   -0.04925    0.10718    0.04726
 17 Pd   -0.01804    0.01592   -0.04584
 18 Pd    0.12632   -0.03362    0.19193
 19 Pd    0.03277   -0.03883    0.15085
 20 Pd   -0.00228   -0.00247   -0.10296
 21 Au   -0.05701    0.06503    0.10411
 22 Pd   -0.07035   -0.04667   -0.20515
 23 Pd    0.02836    0.03087   -0.24296
 24 Pd    0.00503   -0.02637    0.14981
 25 Pd    0.07750   -0.08277    0.15144
 26 Pd   -0.19506    0.04420    0.01979
 27 Pd   -0.00782    0.01498    0.02071
 28 Au    0.07258   -0.07563   -0.24656
 29 Pd   -0.07659   -0.00772   -0.10578
 30 Au   -0.09347    0.02961   -0.02218
 31 Au    0.02789    0.10567    0.04037
 32 Pd    0.08388    0.00789    0.00039
 33 Pd   -0.01443   -0.03795   -0.06273
 34 Pd    0.03989    0.00947    0.00976
 35 Pd    0.09935   -0.04491    0.07148
 36 Pd   -0.04843    0.02576    0.05997
 37 Pd   -0.05546    0.00032    0.11848
 38 Pd    0.01600   -0.00138    0.11146
 39 Pd   -0.03205    0.02690    0.01933
 40 Pd   -0.01149   -0.04287   -0.05857
 41 Pd    0.00439    0.00588   -0.05639
 42 Pd    0.03564   -0.07181    0.13091
 43 Pd    0.06246   -0.06752    0.18537
 44 Au   -0.07273   -0.00316    0.08485
 45 Pd    0.01644    0.02689   -0.11464
 46 Pd    0.03824    0.04236   -0.24171
 47 Pd   -0.06307    0.03562   -0.22280

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.284847   -0.016283    9.934723    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099454    2.221669    9.960472    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.619969    4.010660   10.740043    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784939    1.846232   10.830722    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.278074    3.703381   11.611165    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.461060    1.495618   11.604673    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.962011    3.315082   12.475302    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.183870    1.130325   12.485720    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.697932    2.902459   13.302706    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909472    0.726677   13.306665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383686    2.582786   14.110865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573797    0.368125   14.119657    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084900    2.211202   14.940419    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303963   -0.015630   14.944690    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.757844    1.838533   15.725506    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570518    4.052726   15.707198    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507934    1.450062   16.554056    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318078    3.664891   16.540516    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.218672    1.090213   17.430208    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.964510    3.295317   17.414540    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886436    0.718186   18.166744    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641866    2.945351   18.268767    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569949    0.345386   18.954935    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.404051    2.568742   18.956504    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861705    4.381912   10.045002    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.684029    6.581646   10.016999    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179466    8.408342   10.823817    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.410789    6.214338   10.823989    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.832439    8.087228   11.523886    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026785    5.857971   11.600653    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.559536    7.689409   12.476796    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.735521    5.484053   12.474733    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.320547    7.300235   13.297542    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.526264    5.108217   13.309459    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954204    6.962909   14.140974    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.189296    4.759497   14.119478    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.660997    6.596330   14.952772    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856129    4.391580   14.939301    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388179    6.243564   15.728294    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170494    8.435801   15.735479    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.084982    5.854155   16.556372    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.865854    8.037159   16.554024    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.751452    5.503754   17.406740    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.574164    7.680659   17.424296    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.480476    5.158876   18.252173    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295699    7.339474   18.163758    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190114    4.773947   18.933303    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957260    6.972986   18.928235    ( 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 16:37:41  -143.366826  -1.95
iter:   2 16:39:05  -173.377632  -1.32  -1.90
iter:   3 16:40:29  -141.845432  -1.95  -1.52
iter:   4 16:41:54  -138.584718  -2.45  -2.08
iter:   5 16:43:18  -138.286414  -3.12  -2.56
iter:   6 16:44:47  -138.265649c -3.56  -2.78
iter:   7 16:46:12  -138.225916c -4.14  -2.85
iter:   8 16:47:36  -138.216946c -4.47  -3.01
iter:   9 16:48:57  -138.216189c -4.52  -3.09
iter:  10 16:50:20  -138.210436c -4.65  -3.20
iter:  11 16:51:45  -138.210262c -5.29  -3.36
iter:  12 16:53:09  -138.209055c -5.17  -3.43
iter:  13 16:54:32  -138.212621c -5.43  -3.50
iter:  14 16:55:56  -138.208970c -5.46  -3.52
iter:  15 16:57:24  -138.208991c -5.93  -3.61
iter:  16 16:58:48  -138.208645c -5.76  -3.77
iter:  17 17:00:04  -138.209013c -6.26  -3.92
iter:  18 17:01:25  -138.208702c -6.22  -4.04c
iter:  19 17:02:47  -138.208965c -6.30  -4.20c
iter:  20 17:04:09  -138.208404c -6.77  -4.19c
iter:  21 17:05:32  -138.208655c -6.98  -4.15c
iter:  22 17:06:53  -138.208618c -7.24  -4.43c
iter:  23 17:08:15  -138.208677c -7.11  -4.55c
iter:  24 17:09:37  -138.208594c -7.59c -4.68c

Converged after 24 iterations.

Dipole moment: (-155.792904, 2.638534, 0.105019) |e|*Ang

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

Kinetic:       -243.679845
Potential:      +38.352675
External:        +0.000000
XC:             +71.850953
Entropy (-ST):   -2.601348
Local:           -3.431702
--------------------------
Free energy:   -139.509268
Extrapolated:  -138.208594

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41423    1.46875
  0   358     -0.39105    1.37358
  0   359     -0.37531    1.30396
  0   360     -0.33260    1.09996

  1   357     -0.34633    1.16738
  1   358     -0.33716    1.12249
  1   359     -0.31661    1.02036
  1   360     -0.30034    0.93908


Fermi level: -0.31254

No gap

Forces in eV/Ang:
  0 Au    0.03735   -0.01983    0.00623
  1 Au   -0.02062   -0.03173   -0.01997
  2 Au    0.00946    0.00408   -0.05849
  3 Pd   -0.03897    0.03339    0.06571
  4 Pd    0.01202   -0.03903   -0.05061
  5 Pd    0.04091   -0.03088   -0.03411
  6 Pd   -0.02831   -0.01494    0.07361
  7 Au   -0.05735   -0.02748   -0.03345
  8 Pd    0.01351    0.04819   -0.03046
  9 Pd    0.00464   -0.02182   -0.02663
 10 Pd    0.01880   -0.05558   -0.00777
 11 Pd    0.02236   -0.03240   -0.04642
 12 Pd   -0.01976   -0.05315    0.03406
 13 Pd    0.00255    0.01521    0.02762
 14 Pd    0.06686    0.03459    0.07910
 15 Pd   -0.01593   -0.00890    0.13144
 16 Au   -0.01698    0.00950   -0.06372
 17 Pd   -0.06890   -0.00117   -0.04856
 18 Pd   -0.01134    0.00029    0.09344
 19 Pd    0.02370   -0.02290    0.11235
 20 Pd    0.03641    0.03360   -0.00826
 21 Au    0.01545    0.01556    0.09464
 22 Pd   -0.05365   -0.00475   -0.09543
 23 Pd    0.00124    0.03796   -0.11650
 24 Pd    0.00835    0.02012    0.08600
 25 Pd    0.07339   -0.05563    0.05789
 26 Pd   -0.08692    0.06376    0.02273
 27 Pd   -0.06206    0.04494    0.01437
 28 Au   -0.01926   -0.01861   -0.12348
 29 Pd    0.03904    0.02246   -0.03504
 30 Au    0.02614    0.06056    0.02769
 31 Au    0.01672    0.01590    0.08334
 32 Pd   -0.04309    0.02281   -0.00308
 33 Pd   -0.04839    0.00339   -0.03510
 34 Pd    0.05132   -0.00168   -0.08987
 35 Pd    0.01803   -0.00268   -0.02467
 36 Pd    0.02479   -0.01042    0.03225
 37 Pd    0.04046    0.00020    0.04303
 38 Pd   -0.03141   -0.05741    0.04118
 39 Pd    0.01490    0.01199   -0.03153
 40 Pd    0.01409   -0.00784   -0.11947
 41 Pd    0.04474    0.03353   -0.11052
 42 Pd    0.02705   -0.03439    0.08824
 43 Pd    0.01352    0.01962    0.08236
 44 Au   -0.02881   -0.03525    0.06074
 45 Pd   -0.02314   -0.01605   -0.02581
 46 Pd   -0.00355    0.03857   -0.08854
 47 Pd   -0.04004    0.01603   -0.06774

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293028   -0.022038    9.925294    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.099982    2.219492    9.950891    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.626782    4.009236   10.715564    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.775874    1.855903   10.843461    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280258    3.703618   11.597168    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.464903    1.494514   11.592875    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954145    3.315098   12.490168    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174912    1.130949   12.481743    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.701731    2.905701   13.300868    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.912402    0.721129   13.307200    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.387367    2.576563   14.112552    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575098    0.361138   14.115032    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.083045    2.205526   14.951678    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309284   -0.016293   14.954759    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.762951    1.845964   15.739627    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564597    4.054308   15.727300    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.507569    1.451385   16.544937    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312456    3.665100   16.529902    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.225342    1.088247   17.456777    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967511    3.290587   17.440927    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.890751    0.721208   18.159413    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.635985    2.951105   18.296577    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.557525    0.340620   18.927411    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407860    2.575804   18.925173    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861703    4.382257   10.067994    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.699585    6.569232   10.031539    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162175    8.416243   10.828401    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.405012    6.219406   10.827316    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825198    8.086563   11.482862    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.024087    5.860565   11.587483    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.561068    7.698566   12.483396    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.733789    5.486802   12.490944    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.321347    7.299745   13.300007    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.524401    5.104760   13.307424    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960132    6.962916   14.133652    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.195682    4.757557   14.120384    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663083    6.595283   14.964345    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859091    4.390779   14.951746    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384330    6.236669   15.735849    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170998    8.439331   15.730928    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.088252    5.850770   16.536796    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872110    8.038891   16.535540    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753820    5.498012   17.427831    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579007    7.680215   17.448141    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.473769    5.157542   18.271885    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294603    7.339082   18.153024    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.192037    4.782297   18.902943    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947357    6.977752   18.900745    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:11:39  -140.087664  -2.15
iter:   2 17:13:00  -155.701951  -1.74  -2.12
iter:   3 17:14:21  -139.708876  -2.32  -1.69
iter:   4 17:15:41  -138.383285  -2.87  -2.26
iter:   5 17:17:02  -138.276834  -3.49  -2.73
iter:   6 17:18:21  -138.265657c -4.11  -3.00
iter:   7 17:19:43  -138.262986c -4.38  -3.12
iter:   8 17:21:04  -138.257559c -4.53  -3.19
iter:   9 17:22:25  -138.258722c -5.18  -3.39
iter:  10 17:23:42  -138.256307c -5.31  -3.43
iter:  11 17:24:51  -138.255995c -5.07  -3.55
iter:  12 17:26:00  -138.256307c -5.70  -3.76
iter:  13 17:27:08  -138.255687c -6.02  -3.85
iter:  14 17:28:18  -138.255850c -6.06  -3.76
iter:  15 17:29:28  -138.255696c -6.05  -4.02c
iter:  16 17:30:36  -138.255651c -6.50  -4.20c
iter:  17 17:31:41  -138.255959c -6.64  -4.26c
iter:  18 17:32:43  -138.255720c -6.90  -4.22c
iter:  19 17:33:41  -138.255576c -6.99  -4.39c
iter:  20 17:34:42  -138.255778c -7.24  -4.42c
iter:  21 17:35:42  -138.255661c -7.40c -4.54c

Converged after 21 iterations.

Dipole moment: (-154.090662, 3.028406, 0.103516) |e|*Ang

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

Kinetic:       -243.682187
Potential:      +38.262114
External:        +0.000000
XC:             +71.871869
Entropy (-ST):   -2.588637
Local:           -3.413138
--------------------------
Free energy:   -139.549979
Extrapolated:  -138.255661

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42231    1.46764
  0   358     -0.39787    1.36694
  0   359     -0.38200    1.29635
  0   360     -0.34102    1.10028

  1   357     -0.35386    1.16337
  1   358     -0.34460    1.11799
  1   359     -0.32638    1.02742
  1   360     -0.30763    0.93374


Fermi level: -0.32090

No gap

Forces in eV/Ang:
  0 Au   -0.02021   -0.00586    0.00199
  1 Au   -0.02010    0.00376    0.00970
  2 Au   -0.00058   -0.03932    0.03082
  3 Pd   -0.00566   -0.00028    0.04380
  4 Pd    0.00214   -0.02412   -0.00751
  5 Pd   -0.01517   -0.02339   -0.01657
  6 Pd   -0.01108   -0.03231    0.04307
  7 Au    0.00714    0.00262    0.01012
  8 Pd    0.02344    0.02830    0.00763
  9 Pd    0.00747    0.01834   -0.01360
 10 Pd   -0.02153    0.00141   -0.05392
 11 Pd    0.00198    0.01943   -0.09401
 12 Pd    0.02025   -0.03682    0.02512
 13 Pd   -0.00942   -0.01136    0.03349
 14 Pd    0.04688    0.01800   -0.00943
 15 Pd    0.01643   -0.02286    0.04450
 16 Au   -0.00701   -0.02061   -0.05467
 17 Pd   -0.01916    0.00027   -0.05050
 18 Pd   -0.04064    0.00733    0.00464
 19 Pd   -0.00781    0.00073    0.01818
 20 Pd    0.00926    0.01146    0.02075
 21 Au    0.04839   -0.01789    0.07088
 22 Pd   -0.01771    0.02059   -0.00078
 23 Pd   -0.01658    0.01411    0.01132
 24 Pd    0.00119    0.02737    0.03602
 25 Pd    0.01648   -0.01030    0.02809
 26 Pd   -0.00482    0.03838    0.01218
 27 Pd   -0.01477    0.00703    0.02490
 28 Au    0.02031   -0.01537   -0.02681
 29 Pd    0.03413    0.02800    0.01104
 30 Au   -0.02362    0.00264    0.01791
 31 Au    0.04902    0.02198    0.02211
 32 Pd   -0.04942   -0.00280    0.01094
 33 Pd   -0.03209   -0.00952   -0.00698
 34 Pd    0.01786    0.00895   -0.11414
 35 Pd   -0.03850    0.00423   -0.07546
 36 Pd    0.05668   -0.01610    0.01755
 37 Pd    0.04010   -0.03007    0.03363
 38 Pd   -0.02757   -0.03689    0.00236
 39 Pd    0.03448   -0.01633   -0.01423
 40 Pd    0.02456    0.01987   -0.09265
 41 Pd    0.01240   -0.00618   -0.07961
 42 Pd   -0.00769    0.01998    0.03775
 43 Pd   -0.00721    0.02589    0.00585
 44 Au   -0.00675    0.00473    0.03772
 45 Pd   -0.01942   -0.01784   -0.00151
 46 Pd   -0.02188    0.03180    0.00977
 47 Pd   -0.01844    0.00504   -0.00391

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.293355   -0.024758    9.920982    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.098332    2.219838    9.948437    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.629589    4.003636   10.709560    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771779    1.859879   10.852949    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281372    3.702014   11.590988    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463649    1.491680   11.586136    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949534    3.311247   12.500237    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.173534    1.132585   12.481369    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.706265    2.909291   13.301768    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.914552    0.721395   13.306645    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385764    2.575796   14.106720    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575170    0.360906   14.101816    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.085533    2.200211   14.959678    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.310834   -0.018854   14.963250    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769140    1.850859   15.743175    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564406    4.052158   15.739072    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.506654    1.449742   16.536194    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309586    3.665385   16.519863    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.224172    1.088102   17.467291    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967256    3.289088   17.452229    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892642    0.722922   18.158478    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.638919    2.951213   18.315678    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.551022    0.341087   18.916958    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.407485    2.579725   18.915073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861628    4.385174   10.081037    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.706691    6.563682   10.040812    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155399    8.423005   10.831405    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402513    6.221183   10.831739    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825946    8.084264   11.463739    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.025593    5.864603   11.583592    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.557042    7.701133   12.487544    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.739204    5.491192   12.498470    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.317187    7.298488   13.302618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.520804    5.101611   13.306277    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.963698    6.964231   14.118371    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.193519    4.757024   14.112134    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670310    6.593236   14.971071    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863941    4.386451   14.961076    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380161    6.230661   15.738941    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175050    8.438510   15.728251    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.092367    5.851865   16.519512    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875034    8.037781   16.520179    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753223    5.498741   17.440067    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580182    7.682298   17.457950    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.470359    5.158707   18.284058    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292435    7.337276   18.148154    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.190377    4.789182   18.892162    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.941459    6.980228   18.888865    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:37:10  -138.298438  -2.66
iter:   2 17:38:16  -138.329933  -3.51  -2.97
iter:   3 17:39:36  -138.324652c -3.87  -2.91
iter:   4 17:40:54  -138.273299c -4.36  -2.83
iter:   5 17:42:13  -138.272270c -4.72  -3.35
iter:   6 17:43:32  -138.271816c -4.86  -3.42
iter:   7 17:44:50  -138.271923c -5.16  -3.54
iter:   8 17:46:10  -138.271883c -5.40  -3.66
iter:   9 17:47:28  -138.270846c -5.54  -3.83
iter:  10 17:48:47  -138.272446c -5.80  -3.81
iter:  11 17:50:07  -138.271265c -6.08  -3.84
iter:  12 17:51:25  -138.271221c -6.36  -4.11c
iter:  13 17:52:44  -138.271171c -6.44  -4.19c
iter:  14 17:54:01  -138.271076c -6.77  -4.36c
iter:  15 17:55:18  -138.271121c -6.82  -4.44c
iter:  16 17:56:38  -138.271159c -7.19  -4.51c
iter:  17 17:58:00  -138.271083c -7.46c -4.56c

Converged after 17 iterations.

Dipole moment: (-153.651905, 3.287521, 0.100789) |e|*Ang

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

Kinetic:       -243.719636
Potential:      +38.264218
External:        +0.000000
XC:             +71.879004
Entropy (-ST):   -2.584091
Local:           -3.402622
--------------------------
Free energy:   -139.563128
Extrapolated:  -138.271083

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42627    1.46505
  0   358     -0.40193    1.36446
  0   359     -0.38624    1.29455
  0   360     -0.34576    1.10083

  1   357     -0.35862    1.16394
  1   358     -0.34955    1.11954
  1   359     -0.33049    1.02482
  1   360     -0.31283    0.93659


Fermi level: -0.32553

No gap

Forces in eV/Ang:
  0 Au   -0.03255    0.00281    0.01150
  1 Au   -0.01537    0.01807    0.01753
  2 Au   -0.00298   -0.02844    0.04549
  3 Pd   -0.00029   -0.01236    0.01586
  4 Pd   -0.00199   -0.00789   -0.00151
  5 Pd   -0.00361   -0.01624   -0.01656
  6 Pd    0.03160    0.01465    0.01459
  7 Au   -0.00596   -0.02015    0.03358
  8 Pd   -0.00217    0.02191    0.01488
  9 Pd    0.00025    0.01592    0.00023
 10 Pd   -0.00556   -0.00455   -0.03898
 11 Pd    0.00015    0.02568   -0.04220
 12 Pd    0.00605   -0.01530    0.00681
 13 Pd   -0.00394   -0.00290   -0.00495
 14 Pd    0.02632   -0.01417   -0.00887
 15 Pd    0.02066   -0.01472    0.01913
 16 Au   -0.00473   -0.01980   -0.02516
 17 Pd    0.00874    0.00391   -0.00987
 18 Pd   -0.02788    0.00700   -0.02954
 19 Pd    0.00193    0.01295   -0.00911
 20 Pd   -0.00813    0.00611    0.00053
 21 Au    0.01364   -0.00231    0.02616
 22 Pd    0.00228    0.01196    0.01399
 23 Pd   -0.01289    0.00471    0.03103
 24 Pd   -0.00294    0.01450    0.01822
 25 Pd    0.00476   -0.00323   -0.01629
 26 Pd    0.02266    0.00738    0.01012
 27 Pd    0.00766   -0.00357    0.02444
 28 Au   -0.00512    0.00747   -0.00433
 29 Pd    0.01538    0.01165    0.02114
 30 Au    0.02446    0.00930    0.00920
 31 Au    0.01250   -0.04117    0.01278
 32 Pd   -0.03956    0.00759    0.00844
 33 Pd   -0.01273   -0.00135    0.00546
 34 Pd    0.00581   -0.00374   -0.06850
 35 Pd   -0.01845   -0.00038   -0.04789
 36 Pd    0.01717   -0.01578    0.00608
 37 Pd    0.01890    0.00218   -0.01354
 38 Pd    0.00040   -0.01868   -0.00094
 39 Pd    0.02649   -0.01951   -0.00018
 40 Pd    0.00231    0.00925   -0.03655
 41 Pd    0.00069   -0.00260   -0.03370
 42 Pd   -0.00326    0.01050    0.01068
 43 Pd   -0.02110    0.01315   -0.01499
 44 Au   -0.00873    0.01721    0.01648
 45 Pd   -0.00817   -0.00287   -0.00764
 46 Pd   -0.01943    0.01481    0.00858
 47 Pd   -0.00382    0.00385    0.00098

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.289763   -0.025079    9.921426    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.095929    2.222020    9.950063    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.630004    3.998961   10.713038    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.770098    1.860028   10.857577    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.281652    3.700678   11.588617    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.463421    1.488493   11.581871    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952102    3.312256   12.504838    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.172010    1.130246   12.484634    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707205    2.913179   13.303572    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915085    0.723108   13.306605    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384957    2.574823   14.100459    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575242    0.363431   14.092812    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086818    2.197155   14.963282    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311186   -0.020033   14.965041    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.774175    1.850487   15.744168    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566839    4.049543   15.745972    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.505363    1.447578   16.531143    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309813    3.666095   16.515930    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.221016    1.088778   17.467107    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967769    3.290180   17.454727    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.892017    0.724188   18.157598    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.641094    2.951419   18.324191    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.549318    0.342484   18.914955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.405836    2.581510   18.915123    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861286    4.387635   10.087548    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.709566    6.561337   10.041862    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.155339    8.425966   10.833610    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.402784    6.221308   10.836183    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.826028    8.084105   11.457117    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.027578    5.867048   11.584808    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.558796    7.703286   12.489529    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.742391    5.487455   12.502252    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.311423    7.299395   13.304286    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518023    5.100498   13.306158    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965693    6.964083   14.105606    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.191320    4.756516   14.104316    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673894    6.590835   14.973801    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867227    4.385811   14.962222    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379363    6.226689   15.740427    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179312    8.435902   15.727738    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093497    5.853032   16.510144    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875884    8.037336   16.511653    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.753004    5.499700   17.445267    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578068    7.684074   17.459523    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.467839    5.161147   18.289577    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290915    7.336651   18.145198    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.187652    4.793057   18.889132    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.939138    6.981567   18.884755    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 17:59:54  -138.331717  -3.15
iter:   2 18:01:11  -139.060260  -3.25  -2.84
iter:   3 18:02:30  -138.281422  -3.59  -2.32
iter:   4 18:03:48  -138.277740  -4.74  -3.20
iter:   5 18:05:06  -138.276421c -5.18  -3.44
iter:   6 18:06:25  -138.276310c -5.39  -3.46
iter:   7 18:07:43  -138.276418c -5.44  -3.65
iter:   8 18:09:01  -138.276945c -5.75  -3.82
iter:   9 18:10:20  -138.276078c -5.96  -3.94
iter:  10 18:11:33  -138.276838c -6.21  -3.92
iter:  11 18:12:43  -138.276244c -6.43  -4.04c
iter:  12 18:13:53  -138.276368c -6.67  -4.23c
iter:  13 18:15:03  -138.276163c -6.97  -4.26c
iter:  14 18:16:13  -138.276258c -7.08  -4.45c
iter:  15 18:17:24  -138.276132c -6.95  -4.55c
iter:  16 18:18:34  -138.276328c -7.54c -4.65c

Converged after 16 iterations.

Dipole moment: (-153.677156, 3.393882, 0.097158) |e|*Ang

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

Kinetic:       -243.573528
Potential:      +38.132566
External:        +0.000000
XC:             +71.862478
Entropy (-ST):   -2.583351
Local:           -3.406169
--------------------------
Free energy:   -139.568003
Extrapolated:  -138.276328

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42792    1.46442
  0   358     -0.40387    1.36506
  0   359     -0.38872    1.29764
  0   360     -0.34780    1.10197

  1   357     -0.36077    1.16566
  1   358     -0.35144    1.11997
  1   359     -0.33191    1.02286
  1   360     -0.31515    0.93914


Fermi level: -0.32733

No gap

Forces in eV/Ang:
  0 Au   -0.01179    0.00453    0.00903
  1 Au   -0.00780    0.01148    0.02493
  2 Au   -0.00723   -0.00444    0.02786
  3 Pd   -0.00452   -0.00296    0.00067
  4 Pd    0.00640   -0.00465    0.00204
  5 Pd   -0.00590   -0.00693   -0.01332
  6 Pd    0.00015   -0.00901    0.00569
  7 Au    0.01993    0.00964    0.01607
  8 Pd    0.00212   -0.00820    0.01962
  9 Pd   -0.00601    0.00738    0.01022
 10 Pd    0.00020    0.00218   -0.00566
 11 Pd    0.00106    0.00551   -0.01591
 12 Pd    0.00968    0.00204    0.00013
 13 Pd    0.00085   -0.00696    0.00745
 14 Pd    0.00086   -0.00391   -0.00021
 15 Pd    0.01258   -0.00608    0.01140
 16 Au    0.00899   -0.00096    0.00452
 17 Pd    0.00624   -0.00466    0.00533
 18 Pd   -0.01444    0.00670   -0.02168
 19 Pd    0.00581    0.01467   -0.01087
 20 Pd   -0.00780    0.00587   -0.00175
 21 Au   -0.00790    0.00179    0.00550
 22 Pd   -0.00088    0.00414    0.00598
 23 Pd   -0.00747    0.00317    0.00940
 24 Pd   -0.00025    0.00259    0.00153
 25 Pd    0.00251   -0.01114   -0.00072
 26 Pd    0.00020    0.00155    0.00449
 27 Pd    0.00686   -0.00206    0.01142
 28 Au    0.00956   -0.00653    0.00272
 29 Pd    0.00125    0.00623    0.01205
 30 Au   -0.00772   -0.02207   -0.00268
 31 Au    0.01926    0.00204   -0.01202
 32 Pd   -0.00062    0.00150    0.01590
 33 Pd    0.00329    0.00045    0.01884
 34 Pd   -0.00253    0.00201   -0.02370
 35 Pd   -0.00458   -0.00422   -0.01079
 36 Pd    0.00021   -0.00530   -0.00087
 37 Pd    0.00089    0.00136    0.00910
 38 Pd    0.00456   -0.00633   -0.00070
 39 Pd    0.00821   -0.01093   -0.00983
 40 Pd    0.00501   -0.00268   -0.01336
 41 Pd   -0.00125   -0.00854   -0.01017
 42 Pd   -0.00807    0.00254    0.00143
 43 Pd   -0.01432    0.00384   -0.00994
 44 Au   -0.00319    0.01389    0.01224
 45 Pd   -0.00640    0.00666   -0.00190
 46 Pd   -0.01126    0.00959   -0.00198
 47 Pd   -0.00348    0.00663   -0.00763

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.441    32.441   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    134.863   134.863   1.2% |
Hamiltonian:                                19.680     0.101   0.0% |
 Atomic:                                     3.323     1.933   0.0% |
  XC Correction:                             1.389     1.389   0.0% |
 Calculate atomic Hamiltonians:             11.261    11.261   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.053     0.053   0.0% |
 XC 3D grid:                                 4.927     4.927   0.0% |
LCAO initialization:                       116.142     0.354   0.0% |
 LCAO eigensolver:                           6.585     0.002   0.0% |
  Calculate projections:                     0.043     0.043   0.0% |
  DenseAtomicCorrection:                     0.037     0.037   0.0% |
  Distribute overlap matrix:                 0.039     0.039   0.0% |
  Orbital Layouts:                           0.461     0.461   0.0% |
  Potential matrix:                          5.946     5.946   0.1% |
  Sum over cells:                            0.057     0.057   0.0% |
 LCAO to grid:                             107.825   107.825   1.0% |
 Set positions (LCAO WFS):                   1.378     0.295   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.760     0.760   0.0% |
  ST tci:                                    0.254     0.254   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.729     0.729   0.0% |
Redistribute:                                0.038     0.038   0.0% |
SCF-cycle:                               10526.121   430.289   4.0% |-|
 Davidson:                                8786.608  1601.133  14.7% |-----|
  Apply H:                                 932.699   916.132   8.4% |--|
   HMM T:                                   16.566    16.566   0.2% |
  Subspace diag:                          1513.620     0.040   0.0% |
   calc_h_matrix:                         1135.188   244.427   2.2% ||
    Apply H:                               890.761   872.554   8.0% |--|
     HMM T:                                 18.206    18.206   0.2% |
   diagonalize:                             36.574    36.574   0.3% |
   rotate_psi:                             341.818   341.818   3.1% ||
  calc. matrices:                         3312.329  1497.079  13.8% |-----|
   Apply H:                               1815.251  1782.573  16.4% |------|
    HMM T:                                  32.677    32.677   0.3% |
  diagonalize:                             832.721   832.721   7.7% |--|
  rotate_psi:                              594.106   594.106   5.5% |-|
 Density:                                  835.654     0.007   0.0% |
  Atomic density matrices:                   1.757     1.757   0.0% |
  Mix:                                     337.433   337.433   3.1% ||
  Multipole moments:                         0.107     0.107   0.0% |
  Pseudo density:                          496.350   496.344   4.6% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              447.389     2.456   0.0% |
  Atomic:                                   47.132    11.922   0.1% |
   XC Correction:                           35.210    35.210   0.3% |
  Calculate atomic Hamiltonians:           274.855   274.855   2.5% ||
  Communicate:                               0.336     0.336   0.0% |
  Poisson:                                   1.273     1.273   0.0% |
  XC 3D grid:                              121.337   121.337   1.1% |
 Orthonormalize:                            26.181     0.003   0.0% |
  calc_s_matrix:                             4.799     4.799   0.0% |
  inverse-cholesky:                          0.323     0.323   0.0% |
  projections:                              14.129    14.129   0.1% |
  rotate_psi_s:                              6.927     6.927   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      45.000    45.000   0.4% |
-------------------------------------------------------------------
Total:                                             10875.019 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 18:18:54 2023
