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

User:   lacmarco@node028.cluster
Date:   Fri Mar 24 04:24:15 2023
Arch:   x86_64
Pid:    63062
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: 224.27 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        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu            PPd                
          Au             Au             Au        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd    Au       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 04:29:00  -176.704815
iter:   2 04:30:52  -165.879322  -1.33  -1.21
iter:   3 04:32:11  -176.696969  -1.42  -1.27
iter:   4 04:33:35  -165.217215  -1.20  -1.24
iter:   5 04:35:00  -153.022286  -0.61  -1.32
iter:   6 04:36:33  -143.393162  -1.72  -1.72
iter:   7 04:38:02  -139.376322  -2.00  -1.81
iter:   8 04:39:15  -138.230910  -2.36  -1.84
iter:   9 04:40:40  -138.586900  -2.07  -1.94
iter:  10 04:42:03  -137.522856  -2.48  -2.02
iter:  11 04:43:23  -137.192635  -3.06  -2.14
iter:  12 04:44:36  -137.026862  -3.20  -2.21
iter:  13 04:45:48  -136.954035c -3.13  -2.28
iter:  14 04:47:12  -136.921452c -3.16  -2.33
iter:  15 04:48:31  -137.069091c -3.54  -2.40
iter:  16 04:49:54  -136.807447c -3.33  -2.40
iter:  17 04:51:07  -136.759318c -3.34  -2.62
iter:  18 04:52:22  -136.756421c -4.05  -2.88
iter:  19 04:54:17  -136.751470c -4.59  -3.01
iter:  20 04:55:41  -136.748558c -4.58  -3.05
iter:  21 04:56:52  -136.759782c -4.56  -3.19
iter:  22 04:58:03  -136.747114c -5.19  -3.11
iter:  23 04:59:24  -136.747738c -5.63  -3.43
iter:  24 05:00:47  -136.747152c -5.58  -3.49
iter:  25 05:02:18  -136.747610c -5.46  -3.62
iter:  26 05:03:36  -136.746770c -6.04  -3.68
iter:  27 05:04:58  -136.747076c -6.52  -3.83
iter:  28 05:06:20  -136.746571c -6.19  -3.83
iter:  29 05:07:32  -136.746781c -6.54  -3.80
iter:  30 05:09:03  -136.746611c -6.42  -4.02c
iter:  31 05:10:13  -136.746652c -6.81  -4.16c
iter:  32 05:11:36  -136.746550c -6.90  -4.22c
iter:  33 05:12:52  -136.746680c -6.95  -4.21c
iter:  34 05:14:38  -136.746535c -7.21  -4.43c
iter:  35 05:15:57  -136.746680c -7.45c -4.44c

Converged after 35 iterations.

Dipole moment: (-158.255015, -1.403190, 0.054839) |e|*Ang

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

Kinetic:       -221.268818
Potential:      +21.677803
External:        +0.000000
XC:             +67.624067
Entropy (-ST):   -2.627404
Local:           -3.466029
--------------------------
Free energy:   -138.060382
Extrapolated:  -136.746680

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36373    1.46141
  0   358     -0.34824    1.39830
  0   359     -0.32726    1.30655
  0   360     -0.31331    1.24208

  1   357     -0.30334    1.19463
  1   358     -0.28952    1.12736
  1   359     -0.27933    1.07696
  1   360     -0.27120    1.03643


Fermi level: -0.26391

No gap

Forces in eV/Ang:
  0 Pd    0.10525   -0.02692    0.13844
  1 Pd    0.20812   -0.03765    0.21151
  2 Pd   -0.09169   -0.11803    0.08148
  3 Pd    0.03581    0.09045    0.00986
  4 Au   -0.19225    0.16241   -0.88954
  5 Pd   -0.34265    0.14103   -0.33280
  6 Pd    0.25337    0.23645   -0.20368
  7 Au   -0.04208    0.02375   -0.14196
  8 Pd    0.14218    0.10015   -0.30029
  9 Au    0.18897   -0.16636   -0.14654
 10 Pd   -0.11568   -0.12398    0.08388
 11 Pd    0.08943   -0.12406   -0.03216
 12 Pd   -0.19804   -0.04573    0.04725
 13 Pd    0.09621   -0.09294    0.17295
 14 Au   -0.17639   -0.15905    0.01126
 15 Au    0.05367    0.42222   -0.06345
 16 Au    0.35351   -0.27716    0.27417
 17 Pd    0.13353    0.04114    0.22825
 18 Pd    0.07953   -0.18126    0.29340
 19 Au   -0.13131    0.08877    0.79171
 20 Pd    0.00999   -0.22623    0.09489
 21 Pd    0.07199    0.03556    0.30703
 22 Pd   -0.12287   -0.03470   -0.31629
 23 Pd   -0.03288    0.10304   -0.28870
 24 Pd    0.02204   -0.10318    0.42110
 25 Au   -0.06588   -0.12040   -0.22259
 26 Pd    0.02383   -0.14287   -0.09591
 27 Pd    0.20125    0.02375   -0.05403
 28 Pd   -0.22084    0.04283   -0.32674
 29 Pd    0.08062    0.19227   -0.36170
 30 Au   -0.10608   -0.00013    0.12499
 31 Pd   -0.24926   -0.15706    0.04877
 32 Pd    0.11407   -0.16726    0.09253
 33 Pd   -0.11586   -0.03723    0.00360
 34 Pd    0.17159   -0.04153    0.16239
 35 Au    0.11746    0.13470    0.26546
 36 Pd   -0.13408    0.06008    0.02245
 37 Pd   -0.01321    0.26748   -0.28696
 38 Pd   -0.03588    0.25584    0.09759
 39 Pd   -0.19989   -0.16521    0.15320
 40 Pd    0.04036    0.16460    0.19340
 41 Pd    0.00771   -0.36256    0.11954
 42 Pd    0.03078    0.21654    0.36544
 43 Pd    0.08522   -0.16151    0.30613
 44 Pd    0.08127    0.06754    0.00979
 45 Pd    0.01778   -0.04364   -0.14256
 46 Pd   -0.16617    0.13821   -0.38972
 47 Pd   -0.06322    0.10829   -0.46975

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.291411   -0.002692   10.013844    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096884    2.194880   10.021151    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578937    4.019046   10.827535    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796501    1.841249   10.820373    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261661    3.680649   11.549820    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451434    1.479867   11.605494    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.999002    3.321613   12.437792    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.174271    1.101697   12.443964    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704732    2.941541   13.247517    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914225    0.716245   13.262892    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.371724    2.552688   14.105321    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597050    0.354035   14.093717    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.056268    2.194072   14.921045    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290507   -0.009294   14.933615    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.775281    1.816299   15.736833    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.593474    4.073071   15.729361    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.521051    1.438048   16.582510    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294238    3.668522   16.577918    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.186432    1.081196   17.403820    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.960534    3.306844   17.453651    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896327    0.710258   18.203355    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697713    2.935083   18.224569    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575820    0.362970   18.981624    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.380005    2.575390   18.984383    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873463    4.386972   10.042110    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.659857    6.583896    9.977741    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.180862    8.413852   10.809795    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.403418    6.231869   10.813984    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.849174    8.065981   11.606100    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084134    5.882281   11.602603    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.553429    7.695244   12.470659    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.743926    5.480906   12.463037    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292293    7.312090   13.286800    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.474114    5.126449   13.277906    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.990824    6.958222   14.113172    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.190225    4.777201   14.123479    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.653037    6.601943   14.918565    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869937    4.424039   14.887623    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.379704    6.255078   15.745465    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158490    8.411619   15.751027    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.080108    5.879513   16.574433    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.872029    8.025443   16.567047    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.771929    5.518267   17.411024    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.572560    7.679107   17.405093    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493827    5.136926   18.194845    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.282664    7.324453   18.179610    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.161862    4.777552   18.974281    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.967343    6.973205   18.966278    ( 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 05:17:50  -147.072376  -1.38
iter:   2 05:19:12  -189.200779  -1.11  -1.77
iter:   3 05:20:40  -142.155446  -1.61  -1.42
iter:   4 05:22:15  -138.158286  -2.19  -1.99
iter:   5 05:23:38  -137.502025  -2.92  -2.30
iter:   6 05:25:05  -137.468031  -3.16  -2.44
iter:   7 05:26:17  -137.332161c -3.01  -2.43
iter:   8 05:27:33  -137.158035c -3.86  -2.49
iter:   9 05:28:51  -137.120529c -3.73  -2.73
iter:  10 05:29:51  -137.113488c -3.93  -2.88
iter:  11 05:30:56  -137.109981c -4.65  -3.01
iter:  12 05:32:02  -137.110990c -4.70  -3.08
iter:  13 05:33:22  -137.110198c -5.06  -3.08
iter:  14 05:34:52  -137.106583c -4.62  -3.17
iter:  15 05:36:04  -137.105419c -4.93  -3.28
iter:  16 05:37:08  -137.104980c -5.37  -3.50
iter:  17 05:38:17  -137.104063c -5.26  -3.59
iter:  18 05:39:18  -137.104179c -5.44  -3.77
iter:  19 05:40:38  -137.104445c -5.81  -3.83
iter:  20 05:42:07  -137.103753c -5.99  -3.56
iter:  21 05:43:29  -137.103658c -6.52  -4.01c
iter:  22 05:44:56  -137.103588c -6.36  -4.09c
iter:  23 05:46:16  -137.103587c -6.65  -4.18c
iter:  24 05:47:34  -137.103611c -6.94  -4.27c
iter:  25 05:48:54  -137.103856c -6.70  -4.37c
iter:  26 05:50:15  -137.103638c -7.30  -4.45c
iter:  27 05:51:45  -137.103742c -7.33  -4.45c
iter:  28 05:53:20  -137.103741c -7.60c -4.73c

Converged after 28 iterations.

Dipole moment: (-159.785531, -2.250279, 0.054118) |e|*Ang

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

Kinetic:       -228.697734
Potential:      +27.864081
External:        +0.000000
XC:             +68.525350
Entropy (-ST):   -2.622119
Local:           -3.484379
--------------------------
Free energy:   -138.414801
Extrapolated:  -137.103741

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36990    1.45410
  0   358     -0.35410    1.38920
  0   359     -0.33228    1.29290
  0   360     -0.32097    1.24039

  1   357     -0.30595    1.16847
  1   358     -0.29908    1.13493
  1   359     -0.28426    1.06158
  1   360     -0.27662    1.02344


Fermi level: -0.27193

No gap

Forces in eV/Ang:
  0 Pd    0.03250   -0.06264    0.09538
  1 Pd    0.18525   -0.06217    0.07400
  2 Pd   -0.06697    0.06172   -0.05424
  3 Pd   -0.00957   -0.02690   -0.08420
  4 Au    0.01503    0.06183   -0.33281
  5 Pd   -0.09125   -0.01329   -0.20455
  6 Pd   -0.14927    0.01698    0.06908
  7 Au   -0.05094    0.12662    0.04854
  8 Pd    0.05217   -0.03284    0.06655
  9 Au   -0.01292   -0.02409    0.00661
 10 Pd   -0.00884    0.01125   -0.05516
 11 Pd    0.02534    0.02075    0.05021
 12 Pd    0.00249    0.01876    0.04675
 13 Pd    0.05045   -0.04620    0.03685
 14 Au    0.01890    0.11128    0.09020
 15 Au   -0.07310   -0.08406    0.10140
 16 Au   -0.04806   -0.00934   -0.08280
 17 Pd    0.03194   -0.00779   -0.03561
 18 Pd    0.14038   -0.09120    0.24025
 19 Au    0.15469   -0.03947    0.33991
 20 Pd   -0.00078   -0.03965    0.03597
 21 Pd    0.01768    0.03183    0.00619
 22 Pd   -0.09780   -0.03987   -0.12343
 23 Pd   -0.01101    0.09265   -0.07280
 24 Pd    0.02255   -0.04222    0.12824
 25 Au    0.01808   -0.07645   -0.02046
 26 Pd   -0.00170   -0.06140   -0.08204
 27 Pd    0.00090    0.07964   -0.02704
 28 Pd   -0.02223   -0.03259   -0.26227
 29 Pd   -0.01604    0.07431   -0.16395
 30 Au   -0.09053   -0.03698   -0.05630
 31 Pd   -0.02515    0.14558   -0.03175
 32 Pd    0.04509   -0.04772    0.00456
 33 Pd    0.07954   -0.00558   -0.06368
 34 Pd    0.04322    0.06666    0.01713
 35 Au   -0.08014   -0.09392   -0.10779
 36 Pd   -0.02481    0.07672    0.05291
 37 Pd    0.02186   -0.07828    0.14612
 38 Pd   -0.03344    0.06386    0.01501
 39 Pd   -0.01448    0.00107   -0.01171
 40 Pd    0.06507   -0.04332   -0.00799
 41 Pd    0.06330   -0.02566   -0.09227
 42 Pd    0.06727   -0.04536    0.23263
 43 Pd    0.05596   -0.14444    0.24898
 44 Pd   -0.01318    0.03721    0.04100
 45 Pd   -0.04667   -0.00386    0.02190
 46 Pd   -0.15945    0.16735   -0.07788
 47 Pd   -0.05712    0.04860   -0.13583

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298139   -0.011293   10.029360    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.125511    2.186071   10.035772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.568181    4.023934   10.822687    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796178    1.840087   10.809954    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258794    3.692510   11.485596    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.431375    1.481684   11.571329    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.986385    3.329631   12.441486    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.166775    1.118322   12.446590    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714867    2.939867   13.248493    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.917278    0.709066   13.260092    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.367734    2.551037   14.100416    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.602478    0.353584   14.099278    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.051669    2.195314   14.928139    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.299283   -0.017451   14.942573    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773297    1.826445   15.748536    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.585547    4.072903   15.740629    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.523736    1.429988   16.578827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301597    3.668557   16.579072    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206184    1.065148   17.441528    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.976867    3.304048   17.516347    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896476    0.699623   18.210265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701738    2.939996   18.232973    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560384    0.357059   18.958144    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.377795    2.589680   18.967998    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876866    4.379065   10.068802    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.660512    6.571226    9.969626    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181238    8.402530   10.797025    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.408526    6.242544   10.809219    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840877    8.062917   11.564776    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.084103    5.896463   11.572863    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.539331    7.690558   12.466630    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.734555    5.495447   12.460226    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.300835    7.301896   13.289674    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481312    5.124818   13.269931    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000556    6.965634   14.119371    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.182990    4.768650   14.116416    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.646568    6.613150   14.925823    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.872378    4.420762   14.899008    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374579    6.269515   15.749787    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.151695    8.407654   15.753345    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.089351    5.878111   16.578220    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.880237    8.013196   16.558327    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781214    5.517896   17.449555    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581762    7.656805   17.444222    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.494175    5.143315   18.200280    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277194    7.322881   18.178846    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.137545    4.802177   18.954746    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958539    6.982048   18.937418    ( 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 05:55:29  -141.211543  -1.78
iter:   2 05:56:56  -156.353785  -1.58  -1.96
iter:   3 05:58:22  -139.527022  -2.00  -1.68
iter:   4 05:59:48  -137.524565  -2.67  -2.14
iter:   5 06:01:14  -137.339716  -3.24  -2.54
iter:   6 06:02:41  -137.272488c -3.95  -2.65
iter:   7 06:04:10  -137.244022c -4.08  -2.84
iter:   8 06:05:29  -137.237579c -4.28  -2.97
iter:   9 06:06:51  -137.231816c -4.34  -3.09
iter:  10 06:08:12  -137.233735c -4.87  -3.25
iter:  11 06:09:32  -137.230572c -5.26  -3.26
iter:  12 06:10:54  -137.229631c -4.84  -3.38
iter:  13 06:12:38  -137.230264c -5.38  -3.49
iter:  14 06:14:18  -137.229266c -5.71  -3.67
iter:  15 06:16:29  -137.228868c -5.86  -3.66
iter:  16 06:18:05  -137.228827c -5.81  -3.84
iter:  17 06:19:18  -137.228609c -6.13  -4.02c
iter:  18 06:20:31  -137.228600c -6.62  -4.07c
iter:  19 06:21:46  -137.228868c -6.67  -4.20c
iter:  20 06:23:18  -137.228535c -6.95  -4.14c
iter:  21 06:24:52  -137.228650c -6.94  -4.29c
iter:  22 06:26:28  -137.228682c -7.13  -4.45c
iter:  23 06:27:58  -137.228632c -7.43c -4.50c

Converged after 23 iterations.

Dipole moment: (-159.396859, -2.160925, 0.054656) |e|*Ang

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

Kinetic:       -232.237453
Potential:      +30.653788
External:        +0.000000
XC:             +69.140209
Entropy (-ST):   -2.608110
Local:           -3.481122
--------------------------
Free energy:   -138.532687
Extrapolated:  -137.228632

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37899    1.45286
  0   358     -0.35965    1.37272
  0   359     -0.34031    1.28664
  0   360     -0.33021    1.23964

  1   357     -0.31190    1.15167
  1   358     -0.30712    1.12826
  1   359     -0.29178    1.05218
  1   360     -0.28145    1.00058


Fermi level: -0.28133

No gap

Forces in eV/Ang:
  0 Pd    0.01125   -0.02384    0.04562
  1 Pd    0.11008   -0.08053   -0.00696
  2 Pd   -0.01780    0.05396   -0.03183
  3 Pd   -0.01768   -0.04368   -0.00823
  4 Au    0.01509   -0.00926   -0.16449
  5 Pd    0.02102   -0.03351   -0.09025
  6 Pd   -0.07588   -0.01053    0.14308
  7 Au   -0.06719    0.00997    0.06200
  8 Pd   -0.05341   -0.00943    0.04312
  9 Au   -0.01534    0.04248   -0.01038
 10 Pd    0.00633    0.02852   -0.08444
 11 Pd   -0.01521    0.05634   -0.06142
 12 Pd    0.04965    0.00479    0.11831
 13 Pd   -0.00301    0.02020    0.01229
 14 Au   -0.02636    0.00690    0.04977
 15 Au    0.02425   -0.01140    0.03397
 16 Au    0.05812   -0.02178   -0.06633
 17 Pd    0.04055   -0.04044   -0.09265
 18 Pd    0.00412    0.01355    0.10408
 19 Au    0.03246   -0.01834    0.17123
 20 Pd    0.01589    0.01516   -0.00685
 21 Pd    0.03912   -0.01018    0.01839
 22 Pd   -0.04301   -0.01244   -0.04819
 23 Pd   -0.00800    0.04126   -0.02945
 24 Pd    0.00041   -0.01782    0.00038
 25 Au    0.03642   -0.02995   -0.02926
 26 Pd   -0.02225    0.02973   -0.01514
 27 Pd   -0.05676    0.05107   -0.02583
 28 Pd    0.01104    0.01667   -0.13773
 29 Pd   -0.02783   -0.00244   -0.04229
 30 Au   -0.00382    0.04756   -0.00738
 31 Pd    0.00274    0.06491    0.06650
 32 Pd   -0.01344    0.04273   -0.05567
 33 Pd    0.02126   -0.00807   -0.02104
 34 Pd   -0.04171   -0.02128   -0.07086
 35 Au   -0.01726   -0.02498   -0.10564
 36 Pd    0.06747   -0.04967    0.05948
 37 Pd   -0.02821   -0.03708    0.12688
 38 Pd   -0.01345   -0.10926   -0.01960
 39 Pd    0.09396    0.05560   -0.01967
 40 Pd    0.02704   -0.12006   -0.13437
 41 Pd    0.03986    0.07171   -0.09852
 42 Pd    0.03906   -0.06175    0.12740
 43 Pd   -0.01508    0.02133    0.12538
 44 Pd   -0.03618   -0.01985    0.02987
 45 Pd   -0.01828    0.01451    0.04965
 46 Pd   -0.08228    0.10936    0.02746
 47 Pd   -0.04689    0.00654    0.01718

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303841   -0.018484   10.044006    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.155782    2.170070   10.043166    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.560181    4.032241   10.817224    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793891    1.834330   10.804971    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.257278    3.697830   11.424155    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.422221    1.479293   11.540226    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973807    3.334382   12.461621    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.153218    1.126355   12.454932    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712575    2.939241   13.251113    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.918779    0.710460   13.255396    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.365563    2.552976   14.087004    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603467    0.360179   14.091594    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054658    2.195850   14.949357    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.303462   -0.018749   14.950226    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.766061    1.829003   15.760584    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587031    4.077118   15.749061    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.538559    1.419751   16.571314    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.312371    3.663034   16.568724    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215288    1.058650   17.475483    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.985991    3.301495   17.576848    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899079    0.694745   18.213148    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710180    2.940789   18.243248    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546384    0.352483   18.937615    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375293    2.602707   18.953340    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878507    4.371959   10.084779    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.665332    6.560267    9.959014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178348    8.400785   10.788618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.404697    6.254584   10.802769    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836322    8.064909   11.523907    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.081026    5.904104   11.550253    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.532000    7.696011   12.465790    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727939    5.508448   12.469938    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.303601    7.302192   13.283633    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485561    5.122461   13.263829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     9.000304    6.964580   14.113262    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.179355    4.763602   14.101572    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.652466    6.610656   14.937845    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868828    4.417733   14.918367    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.370126    6.261987   15.749816    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160547    8.412246   15.753409    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.097457    5.861757   16.562041    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.889434    8.014338   16.541871    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.791017    5.511491   17.488370    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584115    7.649440   17.482111    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489983    5.143649   18.206963    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.272644    7.323872   18.184049    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.113681    4.829858   18.946093    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.947268    6.987867   18.922602    ( 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 06:29:57  -139.271930  -1.96
iter:   2 06:31:28  -147.482272  -1.88  -2.10
iter:   3 06:32:58  -138.787283  -2.25  -1.82
iter:   4 06:34:42  -137.421140  -2.96  -2.23
iter:   5 06:36:02  -137.333297  -3.49  -2.69
iter:   6 06:37:22  -137.309855c -4.13  -2.84
iter:   7 06:38:52  -137.299036c -4.35  -3.01
iter:   8 06:40:32  -137.295584c -4.36  -3.16
iter:   9 06:41:56  -137.294817c -4.87  -3.31
iter:  10 06:43:10  -137.295092c -5.08  -3.38
iter:  11 06:44:41  -137.300404c -5.14  -3.43
iter:  12 06:45:53  -137.293300c -5.00  -3.31
iter:  13 06:47:16  -137.293314c -5.79  -3.67
iter:  14 06:49:07  -137.292789c -6.02  -3.82
iter:  15 06:50:29  -137.292720c -5.87  -3.84
iter:  16 06:51:52  -137.292694c -6.18  -4.11c
iter:  17 06:53:23  -137.292894c -6.58  -4.22c
iter:  18 06:54:50  -137.292641c -6.87  -4.17c
iter:  19 06:56:12  -137.292863c -6.93  -4.23c
iter:  20 06:57:31  -137.292764c -6.97  -4.35c
iter:  21 06:58:34  -137.292862c -7.22  -4.50c
iter:  22 06:59:47  -137.292845c -7.48c -4.59c

Converged after 22 iterations.

Dipole moment: (-158.549352, -1.790443, 0.052876) |e|*Ang

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

Kinetic:       -235.866216
Potential:      +33.560697
External:        +0.000000
XC:             +69.780994
Entropy (-ST):   -2.592014
Local:           -3.472313
--------------------------
Free energy:   -138.588852
Extrapolated:  -137.292845

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.38934    1.44839
  0   358     -0.36729    1.35612
  0   359     -0.35052    1.28083
  0   360     -0.34125    1.23762

  1   357     -0.32287    1.14920
  1   358     -0.31659    1.11838
  1   359     -0.30191    1.04549
  1   360     -0.28711    0.97156


Fermi level: -0.29280

No gap

Forces in eV/Ang:
  0 Pd   -0.00968    0.02179   -0.03348
  1 Pd    0.00638   -0.04938   -0.01107
  2 Pd    0.00854    0.00103    0.01438
  3 Pd    0.02039    0.00037    0.03005
  4 Au    0.03049   -0.04930   -0.04469
  5 Pd    0.04510    0.01597   -0.01771
  6 Pd   -0.01837   -0.03092    0.06905
  7 Au    0.00352    0.02270    0.04506
  8 Pd   -0.06015    0.02813    0.02582
  9 Au   -0.02999    0.03513   -0.00743
 10 Pd    0.00011    0.04363   -0.06316
 11 Pd   -0.03148    0.02112   -0.08093
 12 Pd    0.02177   -0.01011    0.08091
 13 Pd    0.01870   -0.00691    0.01836
 14 Au    0.05682    0.03168    0.02445
 15 Au    0.01707   -0.09944   -0.00626
 16 Au    0.01899    0.04232   -0.06229
 17 Pd    0.02761   -0.03400   -0.04934
 18 Pd   -0.02888    0.04752    0.01618
 19 Au   -0.04383    0.01296    0.07307
 20 Pd   -0.00034    0.04149    0.00456
 21 Pd    0.03157   -0.04654   -0.00521
 22 Pd    0.00251    0.01349    0.02614
 23 Pd    0.01088    0.00256    0.01602
 24 Pd   -0.01772   -0.00445   -0.01546
 25 Au    0.01407    0.01376   -0.00490
 26 Pd   -0.01416    0.04060    0.01927
 27 Pd   -0.05361   -0.01217   -0.01050
 28 Pd    0.03507    0.00223   -0.03404
 29 Pd   -0.02398   -0.04378    0.01117
 30 Au   -0.01110    0.00603    0.03492
 31 Pd    0.02080    0.00438    0.05137
 32 Pd   -0.04310    0.05862   -0.02185
 33 Pd   -0.00978   -0.00202   -0.03354
 34 Pd   -0.02297   -0.00739   -0.08812
 35 Au   -0.02645   -0.00072   -0.10510
 36 Pd    0.04028   -0.02347    0.02858
 37 Pd    0.00258   -0.02199    0.09837
 38 Pd    0.06232   -0.04078   -0.00699
 39 Pd    0.03287   -0.02817   -0.00945
 40 Pd    0.00815   -0.03995   -0.06225
 41 Pd    0.00710    0.00320   -0.06036
 42 Pd   -0.02725   -0.01260    0.03473
 43 Pd   -0.02190    0.05654    0.00989
 44 Pd   -0.02546   -0.02469    0.02287
 45 Pd    0.00399    0.03003   -0.01760
 46 Pd   -0.00085    0.02009    0.04617
 47 Pd   -0.02430   -0.03078    0.02254

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304830   -0.018103   10.044776    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.166708    2.159099   10.045469    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558207    4.034238   10.817752    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796168    1.833329   10.806883    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.259997    3.694213   11.395554    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.423026    1.481546   11.526658    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968350    3.332962   12.474740    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.149849    1.132756   12.462429    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705626    2.943005   13.254100    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.916130    0.714113   13.252599    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.364311    2.558540   14.075591    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.600375    0.363918   14.079671    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.057033    2.194591   14.965494    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308010   -0.021044   14.955784    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.771127    1.834117   15.767587    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.589048    4.066461   15.750923    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.545830    1.421318   16.562108    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.319539    3.657500   16.560890    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.215634    1.061313   17.489669    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.983297    3.302694   17.608482    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899655    0.697318   18.215372    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.716822    2.935432   18.246709    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.541747    0.352571   18.933202    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.375849    2.607619   18.949652    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.876937    4.368699   10.090276    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668066    6.558046    9.954478    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175972    8.404163   10.787760    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.398008    6.256716   10.799330    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.838361    8.065505   11.505396    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077483    5.902047   11.542661    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527223    7.697559   12.470267    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727447    5.512684   12.478736    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.299752    7.308408   13.280036    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485470    5.121391   13.257340    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.998759    6.963926   14.101496    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.174818    4.762077   14.084777    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.657968    6.608294   14.945008    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.868571    4.414826   14.935599    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.376734    6.257248   15.749661    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165457    8.408583   15.752947    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101324    5.853370   16.551352    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893187    8.012557   16.529926    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.790570    5.509169   17.506398    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582923    7.652580   17.496511    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486039    5.141318   18.211985    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271719    7.327734   18.182293    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.105446    4.841391   18.947030    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.940542    6.986318   18.917912    ( 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 07:01:33  -137.555283  -2.56
iter:   2 07:02:27  -137.779165  -2.89  -2.55
iter:   3 07:03:21  -137.836472c -3.25  -2.48
iter:   4 07:04:13  -137.321791  -3.78  -2.37
iter:   5 07:05:55  -137.318270  -4.58  -3.21
iter:   6 07:07:28  -137.316066c -4.85  -3.28
iter:   7 07:08:53  -137.314066c -4.85  -3.39
iter:   8 07:10:25  -137.313965c -5.25  -3.58
iter:   9 07:12:13  -137.313582c -5.54  -3.66
iter:  10 07:14:02  -137.313974c -5.56  -3.72
iter:  11 07:15:37  -137.316022c -5.74  -3.73
iter:  12 07:17:30  -137.313648c -6.12  -3.64
iter:  13 07:19:09  -137.313682c -6.48  -4.08c
iter:  14 07:20:43  -137.313613c -6.44  -4.18c
iter:  15 07:22:06  -137.313479c -6.77  -4.34c
iter:  16 07:23:28  -137.313468c -6.86  -4.45c
iter:  17 07:24:50  -137.313635c -7.24  -4.53c
iter:  18 07:26:16  -137.313453c -7.45c -4.40c

Converged after 18 iterations.

Dipole moment: (-158.314094, -1.459020, 0.051246) |e|*Ang

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

Kinetic:       -238.131922
Potential:      +35.429904
External:        +0.000000
XC:             +70.149337
Entropy (-ST):   -2.585049
Local:           -3.468248
--------------------------
Free energy:   -138.605978
Extrapolated:  -137.313453

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39445    1.44372
  0   358     -0.37257    1.35174
  0   359     -0.35709    1.28218
  0   360     -0.34684    1.23436

  1   357     -0.32995    1.15311
  1   358     -0.32185    1.11336
  1   359     -0.30791    1.04411
  1   360     -0.29065    0.95785


Fermi level: -0.29908

No gap

Forces in eV/Ang:
  0 Pd   -0.01128    0.03021   -0.01761
  1 Pd   -0.01715   -0.01755   -0.02017
  2 Pd    0.00136   -0.00984    0.01323
  3 Pd    0.02603    0.02101    0.02321
  4 Au    0.02163   -0.03195   -0.00953
  5 Pd    0.04366    0.01689    0.01175
  6 Pd    0.02000   -0.01283    0.00924
  7 Au    0.00113   -0.00339    0.01322
  8 Pd   -0.03272    0.01923    0.00741
  9 Au   -0.00984    0.01333    0.02650
 10 Pd   -0.00362    0.01369   -0.04753
 11 Pd   -0.02065    0.01587   -0.04368
 12 Pd    0.02525   -0.01086    0.04292
 13 Pd    0.00220   -0.00235    0.01031
 14 Au    0.00837   -0.02471    0.00460
 15 Au    0.03635    0.00205   -0.00725
 16 Au   -0.00083    0.00167   -0.02734
 17 Pd    0.00962    0.01751   -0.00908
 18 Pd   -0.02439    0.03339   -0.00656
 19 Au   -0.02307    0.01413    0.02909
 20 Pd    0.00173    0.01739    0.00068
 21 Pd    0.00291   -0.02805    0.00580
 22 Pd    0.01515    0.01112    0.01668
 23 Pd    0.01568   -0.01176    0.02370
 24 Pd   -0.01542   -0.00201   -0.00006
 25 Au   -0.00378    0.01328    0.01070
 26 Pd   -0.00771   -0.00025    0.02849
 27 Pd   -0.02305   -0.02024    0.00196
 28 Pd    0.01534   -0.00695    0.00390
 29 Pd   -0.01412   -0.02623    0.01296
 30 Au    0.01161    0.01286    0.00510
 31 Pd    0.00143   -0.02814    0.01235
 32 Pd   -0.03426    0.03151   -0.01531
 33 Pd   -0.01501    0.00163   -0.00863
 34 Pd   -0.01055   -0.00658   -0.06114
 35 Au   -0.00404    0.01130   -0.04915
 36 Pd    0.02855   -0.03284    0.02378
 37 Pd   -0.01142    0.00538    0.04873
 38 Pd    0.02321   -0.04722   -0.00047
 39 Pd    0.03444   -0.00388   -0.00771
 40 Pd   -0.00824   -0.01055   -0.02233
 41 Pd   -0.00845    0.00497   -0.01402
 42 Pd   -0.01866   -0.00801   -0.00672
 43 Pd   -0.01479    0.03561   -0.03105
 44 Pd   -0.01206   -0.00566   -0.01307
 45 Pd    0.00426    0.02133   -0.02438
 46 Pd    0.00721   -0.00275    0.03897
 47 Pd   -0.01047   -0.01253    0.01305

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.303739   -0.014208   10.043226    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.168250    2.153565   10.043691    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.557452    4.033745   10.819370    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800276    1.835849   10.810050    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.263697    3.689332   11.384889    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.428679    1.484351   11.523620    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968966    3.331028   12.479646    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.148764    1.134547   12.466354    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.699720    2.946391   13.256185    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.914120    0.716679   13.255657    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.363419    2.561800   14.065819    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596931    0.367193   14.070983    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.061161    2.192879   14.975763    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309702   -0.022185   14.958835    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.773427    1.832417   15.770494    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.594255    4.064000   15.750997    ( 0.0000,  0.0000,  0.0000)
  16 Au     4.547347    1.421668   16.555642    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.322866    3.658608   16.557529    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.213195    1.065997   17.493813    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.980409    3.304715   17.622604    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.900064    0.700028   18.216226    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718961    2.930458   18.248536    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542075    0.353866   18.933532    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378085    2.607786   18.951507    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874559    4.367327   10.092516    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668309    6.558819    9.954667    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.174301    8.404501   10.790995    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.393226    6.254961   10.798580    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.840764    8.064510   11.499673    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074569    5.898434   11.541486    ( 0.0000,  0.0000,  0.0000)
  30 Au    12.527157    7.699594   12.471689    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.727266    5.510643   12.482431    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294356    7.313971   13.277017    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483819    5.121309   13.254215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.997184    6.963202   14.090243    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.172741    4.762750   14.073276    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.663165    6.603527   14.950451    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866971    4.414488   14.947415    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.381245    6.249801   15.749658    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171442    8.407256   15.751712    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.101518    5.849538   16.545543    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893327    8.012675   16.524520    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.788355    5.507203   17.511423    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580926    7.657379   17.497354    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483326    5.140216   18.211598    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.271788    7.331602   18.178631    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.103349    4.844955   18.952126    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937058    6.984570   18.917656    ( 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 07:28:14  -137.376366  -3.02
iter:   2 07:29:37  -138.118271  -3.30  -2.86
iter:   3 07:30:59  -137.344165  -3.61  -2.32
iter:   4 07:32:17  -137.322085  -4.45  -3.02
iter:   5 07:33:36  -137.320661c -5.11  -3.46
iter:   6 07:35:21  -137.319980c -5.24  -3.52
iter:   7 07:36:55  -137.319530c -5.36  -3.65
iter:   8 07:38:14  -137.319788c -5.78  -3.81
iter:   9 07:39:34  -137.320135c -5.98  -3.73
iter:  10 07:40:53  -137.319568c -6.18  -3.90
iter:  11 07:42:11  -137.319831c -6.17  -4.07c
iter:  12 07:43:27  -137.319674c -6.45  -4.19c
iter:  13 07:44:41  -137.319601c -6.90  -4.32c
iter:  14 07:46:51  -137.319578c -6.97  -4.44c
iter:  15 07:48:13  -137.319647c -7.27  -4.60c
iter:  16 07:49:32  -137.319446c -7.28  -4.46c
iter:  17 07:51:02  -137.319552c -7.61c -4.55c

Converged after 17 iterations.

Dipole moment: (-158.362866, -1.395791, 0.050590) |e|*Ang

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

Kinetic:       -238.897053
Potential:      +36.054274
External:        +0.000000
XC:             +70.277811
Entropy (-ST):   -2.583314
Local:           -3.462927
--------------------------
Free energy:   -138.611208
Extrapolated:  -137.319552

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.39518    1.43981
  0   358     -0.37484    1.35428
  0   359     -0.35984    1.28701
  0   360     -0.34834    1.23344

  1   357     -0.33171    1.15343
  1   358     -0.32314    1.11138
  1   359     -0.30989    1.04556
  1   360     -0.29113    0.95181


Fermi level: -0.30078

No gap

Forces in eV/Ang:
  0 Pd   -0.00678    0.01350   -0.00665
  1 Pd   -0.00457   -0.00648   -0.00738
  2 Pd    0.00551   -0.00072    0.00297
  3 Pd    0.00623    0.00185    0.01747
  4 Au    0.00402   -0.00082   -0.00388
  5 Pd    0.01084    0.00910    0.01081
  6 Pd    0.01614   -0.00677   -0.00970
  7 Au    0.01790   -0.00466   -0.00237
  8 Pd   -0.00206    0.01085    0.01176
  9 Au   -0.00400   -0.00130    0.00280
 10 Pd    0.00344    0.00251   -0.00299
 11 Pd    0.00693   -0.01105   -0.00997
 12 Pd   -0.00667    0.01112    0.00366
 13 Pd    0.00153   -0.00534    0.00540
 14 Au    0.00592   -0.00164    0.00781
 15 Au    0.00564   -0.00393   -0.00564
 16 Au   -0.00267    0.00825    0.00035
 17 Pd    0.00241    0.01051    0.01241
 18 Pd   -0.00470    0.01400   -0.01302
 19 Au   -0.00379    0.00451    0.01353
 20 Pd   -0.00267   -0.00015    0.00285
 21 Pd   -0.00562   -0.00136   -0.00057
 22 Pd    0.01305    0.00007   -0.00057
 23 Pd    0.00820   -0.00883    0.00085
 24 Pd   -0.00808    0.00370    0.00315
 25 Au   -0.00988    0.00402    0.01163
 26 Pd    0.00123   -0.01063    0.02076
 27 Pd   -0.00383   -0.01466   -0.00187
 28 Pd   -0.00508    0.00240    0.01563
 29 Pd   -0.00837   -0.00403   -0.00127
 30 Au   -0.00221   -0.00132   -0.00014
 31 Pd    0.00079   -0.01606   -0.00269
 32 Pd   -0.01333   -0.00581    0.00853
 33 Pd   -0.00788    0.00650   -0.00312
 34 Pd    0.00780   -0.00850   -0.00972
 35 Au    0.01004   -0.00045   -0.00450
 36 Pd   -0.00800    0.00450   -0.00790
 37 Pd   -0.00714    0.00499    0.00257
 38 Pd    0.01528    0.00695   -0.00867
 39 Pd   -0.00282   -0.01478    0.00112
 40 Pd   -0.01064    0.01627    0.01116
 41 Pd   -0.00634   -0.01783    0.00760
 42 Pd   -0.00451    0.00032   -0.01441
 43 Pd   -0.00015   -0.00081   -0.03335
 44 Pd    0.00386    0.00855   -0.00925
 45 Pd   -0.00072    0.00138   -0.02234
 46 Pd   -0.00493    0.00039    0.00877
 47 Pd   -0.00088    0.00384   -0.01011

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.209    40.208   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    132.596   132.596   1.1% |
Hamiltonian:                                23.301     0.202   0.0% |
 Atomic:                                     6.012     4.948   0.0% |
  XC Correction:                             1.064     1.064   0.0% |
 Calculate atomic Hamiltonians:             11.119    11.119   0.1% |
 Communicate:                                0.024     0.024   0.0% |
 Initialize Hamiltonian:                     0.004     0.004   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 5.866     5.866   0.0% |
LCAO initialization:                       134.768     0.339   0.0% |
 LCAO eigensolver:                           8.545     0.004   0.0% |
  Calculate projections:                     0.067     0.067   0.0% |
  DenseAtomicCorrection:                     0.054     0.054   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.514     0.514   0.0% |
  Potential matrix:                          7.819     7.819   0.1% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             124.384   124.384   1.0% |
 Set positions (LCAO WFS):                   1.499     0.429   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.751     0.751   0.0% |
  ST tci:                                    0.253     0.253   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.920     0.920   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               12045.271   810.566   6.5% |--|
 Davidson:                                9730.661  1806.542  14.5% |-----|
  Apply H:                                1042.985  1025.600   8.2% |--|
   HMM T:                                   17.386    17.386   0.1% |
  Subspace diag:                          1776.265     0.048   0.0% |
   calc_h_matrix:                         1352.526   274.324   2.2% ||
    Apply H:                              1078.201  1059.766   8.5% |--|
     HMM T:                                 18.435    18.435   0.1% |
   diagonalize:                             48.590    48.590   0.4% |
   rotate_psi:                             375.102   375.102   3.0% ||
  calc. matrices:                         3750.823  1642.718  13.2% |----|
   Apply H:                               2108.104  2073.441  16.7% |------|
    HMM T:                                  34.663    34.663   0.3% |
  diagonalize:                             659.737   659.737   5.3% |-|
  rotate_psi:                              694.308   694.308   5.6% |-|
 Density:                                  931.708     0.009   0.0% |
  Atomic density matrices:                   5.748     5.748   0.0% |
  Mix:                                     327.389   327.389   2.6% ||
  Multipole moments:                         0.131     0.131   0.0% |
  Pseudo density:                          598.432   598.424   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              545.944     2.705   0.0% |
  Atomic:                                  134.892   105.625   0.8% |
   XC Correction:                           29.266    29.266   0.2% |
  Calculate atomic Hamiltonians:           265.626   265.626   2.1% ||
  Communicate:                               1.350     1.350   0.0% |
  Poisson:                                   1.474     1.474   0.0% |
  XC 3D grid:                              139.897   139.897   1.1% |
 Orthonormalize:                            26.392     0.003   0.0% |
  calc_s_matrix:                             4.741     4.741   0.0% |
  inverse-cholesky:                          0.454     0.454   0.0% |
  projections:                              14.569    14.569   0.1% |
  rotate_psi_s:                              6.625     6.625   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      56.471    56.471   0.5% |
-------------------------------------------------------------------
Total:                                             12433.583 100.0%

Memory usage: 1.35 GiB
Date: Fri Mar 24 07:51:28 2023
