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

User:   lacmarco@node025.cluster
Date:   Fri Mar 24 04:49:12 2023
Arch:   x86_64
Pid:    75335
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.10 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             Au              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Au      Au     Au             
              Pd      Pd     Au                   
        Pd             Pd             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 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 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 Au     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 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 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 Au     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 04:52:36  -176.532273
iter:   2 04:53:37  -169.067350  -1.31  -1.21
iter:   3 04:54:37  -179.486500  -1.50  -1.25
iter:   4 04:55:38  -160.120639  -1.46  -1.22
iter:   5 04:56:34  -149.639178  -0.62  -1.32
iter:   6 04:57:28  -144.204064  -1.57  -1.68
iter:   7 04:58:22  -140.519127  -2.13  -1.81
iter:   8 04:59:15  -139.154329  -1.99  -1.84
iter:   9 05:00:09  -139.026029  -2.50  -1.92
iter:  10 05:01:13  -137.360996  -2.22  -1.94
iter:  11 05:02:23  -137.324808  -2.73  -2.09
iter:  12 05:03:24  -137.093889c -2.94  -2.20
iter:  13 05:04:24  -137.269311c -3.42  -2.32
iter:  14 05:05:25  -136.900812  -3.15  -2.30
iter:  15 05:06:25  -136.768992  -3.07  -2.44
iter:  16 05:07:26  -136.750998c -3.62  -2.67
iter:  17 05:08:26  -136.753715c -4.11  -2.81
iter:  18 05:09:27  -136.743120c -4.10  -2.81
iter:  19 05:10:20  -136.748845c -4.38  -2.94
iter:  20 05:11:14  -136.737696c -4.68  -2.96
iter:  21 05:12:07  -136.734870c -4.83  -3.06
iter:  22 05:13:03  -136.733624c -5.05  -3.23
iter:  23 05:14:12  -136.734754c -5.42  -3.37
iter:  24 05:15:22  -136.733264c -5.46  -3.43
iter:  25 05:16:31  -136.734688c -5.65  -3.54
iter:  26 05:17:41  -136.732896c -5.55  -3.57
iter:  27 05:18:49  -136.733320c -6.03  -3.63
iter:  28 05:19:57  -136.732804c -6.06  -3.76
iter:  29 05:21:07  -136.732921c -6.15  -3.93
iter:  30 05:22:16  -136.732373c -6.60  -3.97
iter:  31 05:23:25  -136.732697c -6.85  -4.00
iter:  32 05:24:35  -136.732403c -6.63  -4.11c
iter:  33 05:25:44  -136.732869c -6.52  -4.17c
iter:  34 05:26:54  -136.732537c -7.01  -4.28c
iter:  35 05:28:04  -136.732558c -7.75c -4.58c

Converged after 35 iterations.

Dipole moment: (-156.635550, 0.747037, 0.005294) |e|*Ang

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

Kinetic:       -220.089556
Potential:      +20.612256
External:        +0.000000
XC:             +67.528578
Entropy (-ST):   -2.615387
Local:           -3.476144
--------------------------
Free energy:   -138.040252
Extrapolated:  -136.732558

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34407    1.51286
  0   358     -0.33733    1.48760
  0   359     -0.30891    1.37208
  0   360     -0.28868    1.28183

  1   357     -0.27652    1.22496
  1   358     -0.25357    1.11365
  1   359     -0.24509    1.07160
  1   360     -0.22147    0.95367


Fermi level: -0.23075

No gap

Forces in eV/Ang:
  0 Pd    0.16290   -0.14479    0.39236
  1 Pd    0.06418   -0.14604    0.29868
  2 Au    0.26210    0.08268   -0.82220
  3 Pd   -0.19457   -0.21010   -0.20203
  4 Pd    0.02546    0.09188   -0.41413
  5 Au    0.09924   -0.37087   -0.94229
  6 Au   -0.37334   -0.32559   -0.13203
  7 Pd    0.14766   -0.10998   -0.28501
  8 Au   -0.15148   -0.25198    0.46776
  9 Pd   -0.03992   -0.27464    0.06776
 10 Au    0.23258    0.27105    0.29712
 11 Pd   -0.21948   -0.26424    0.11102
 12 Pd    0.26860    0.12009   -0.03276
 13 Au    0.01098   -0.31874   -0.20302
 14 Pd   -0.13471    0.11175    0.11199
 15 Pd   -0.08435    0.18869    0.26686
 16 Pd   -0.14142    0.11312    0.31792
 17 Pd    0.04581    0.18341    0.21480
 18 Au    0.10892    0.05589    0.85281
 19 Pd    0.13609    0.10129    0.24259
 20 Pd    0.05850    0.01157    0.01462
 21 Pd    0.02904    0.01555   -0.15971
 22 Pd   -0.03936    0.09646   -0.31979
 23 Pd   -0.15483    0.13317   -0.38320
 24 Pd    0.03213   -0.10947    0.01770
 25 Pd    0.12725    0.08017    0.26503
 26 Pd   -0.07704    0.10160    0.11896
 27 Pd   -0.05395    0.15167    0.04938
 28 Pd   -0.10262    0.17828   -0.28572
 29 Au   -0.36077    0.28536   -0.75781
 30 Pd    0.04037   -0.01000   -0.18363
 31 Au    0.05745    0.57260    0.03067
 32 Pd    0.03762   -0.04566    0.05489
 33 Pd    0.29780    0.32535    0.21186
 34 Pd   -0.07800    0.12138    0.21672
 35 Pd   -0.08890    0.12914    0.37751
 36 Pd    0.04872   -0.13614    0.00483
 37 Pd   -0.10282    0.05936    0.35326
 38 Pd   -0.00466   -0.11819    0.03590
 39 Pd    0.08238   -0.03227   -0.13291
 40 Pd   -0.05218   -0.17192    0.05059
 41 Au    0.03128   -0.04512    0.14110
 42 Pd    0.08309   -0.17108    0.28163
 43 Pd    0.04202   -0.22835    0.44632
 44 Pd    0.04440   -0.00803   -0.15358
 45 Pd    0.05954   -0.16793   -0.04846
 46 Pd   -0.05033    0.09105   -0.47211
 47 Pd   -0.12821   -0.01267   -0.35001

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.297176   -0.014479   10.039236    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.082490    2.184041   10.029868    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.614316    4.039118   10.737166    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.773464    1.811194   10.799184    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.283432    3.673596   11.597360    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.495624    1.428677   11.544545    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936331    3.265408   12.444957    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.193245    1.088324   12.429658    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.675365    2.906329   13.324323    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.891336    0.705418   13.284322    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.406551    2.592191   14.126645    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.566159    0.340016   14.108035    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.102932    2.210654   14.913044    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.281984   -0.031874   14.896018    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779450    1.843380   15.746906    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579672    4.049718   15.762392    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.471558    1.477075   16.586885    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285467    3.682749   16.576573    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.189371    1.104911   17.459761    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987274    3.308096   17.398739    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901178    0.734039   18.195328    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.693418    2.933082   18.177895    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.584171    0.376087   18.981273    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367810    2.578403   18.974933    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874471    4.386343   10.001770    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.679169    6.603952   10.026503    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.170775    8.438299   10.831283    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377898    6.244661   10.824325    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.860997    8.079527   11.610201    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.039995    5.891590   11.562993    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.568075    7.694258   12.439797    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774596    5.553873   12.461227    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284648    7.324251   13.283036    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.515480    5.162707   13.298732    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965865    6.974514   14.118605    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.169589    4.776644   14.134684    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671317    6.582321   14.916803    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.860976    4.403226   14.951646    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382827    6.217675   15.739297    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186717    8.424913   15.722416    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070854    5.845862   16.560152    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874386    8.057186   16.569203    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.777160    5.479505   17.402642    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.568240    7.672423   17.419111    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490140    5.129369   18.178508    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.286840    7.312024   18.189020    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.173446    4.772835   18.966042    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960844    6.961108   18.978252    ( 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 05:29:53  -155.637909  -1.19
iter:   2 05:30:53  -233.547353  -0.78  -1.62
iter:   3 05:31:55  -147.852069  -1.47  -1.26
iter:   4 05:32:56  -139.309116  -1.89  -1.83
iter:   5 05:33:59  -137.948278  -2.51  -2.13
iter:   6 05:34:52  -137.990384  -2.96  -2.28
iter:   7 05:35:45  -137.387132  -2.78  -2.25
iter:   8 05:36:39  -137.255571  -3.78  -2.51
iter:   9 05:37:33  -137.226822c -3.57  -2.64
iter:  10 05:38:26  -137.198843c -3.76  -2.72
iter:  11 05:39:19  -137.196742c -4.30  -2.90
iter:  12 05:40:13  -137.194287c -4.73  -2.96
iter:  13 05:41:06  -137.192905c -4.85  -2.94
iter:  14 05:42:03  -137.183843c -4.36  -3.04
iter:  15 05:43:15  -137.184727c -4.68  -3.23
iter:  16 05:44:26  -137.184199c -5.31  -3.39
iter:  17 05:45:28  -137.183814c -5.27  -3.43
iter:  18 05:46:30  -137.183145c -5.37  -3.54
iter:  19 05:47:33  -137.188406c -5.25  -3.51
iter:  20 05:48:35  -137.182884c -5.82  -3.42
iter:  21 05:49:37  -137.183089c -6.14  -3.85
iter:  22 05:50:53  -137.182988c -6.29  -3.90
iter:  23 05:51:57  -137.182996c -6.46  -3.97
iter:  24 05:53:02  -137.182558c -6.50  -4.00c
iter:  25 05:54:06  -137.183030c -6.85  -4.14c
iter:  26 05:55:09  -137.182446c -6.92  -4.07c
iter:  27 05:56:13  -137.182612c -7.12  -4.22c
iter:  28 05:57:18  -137.182615c -7.09  -4.34c
iter:  29 05:58:21  -137.182655c -7.32  -4.40c
iter:  30 05:59:25  -137.182570c -7.55c -4.51c

Converged after 30 iterations.

Dipole moment: (-155.487188, 2.549508, 0.016502) |e|*Ang

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

Kinetic:       -230.123416
Potential:      +29.162120
External:        +0.000000
XC:             +68.519795
Entropy (-ST):   -2.623258
Local:           -3.429441
--------------------------
Free energy:   -138.494199
Extrapolated:  -137.182570

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.34777    1.49476
  0   358     -0.33853    1.45908
  0   359     -0.31509    1.36177
  0   360     -0.29355    1.26478

  1   357     -0.28339    1.21694
  1   358     -0.26217    1.11381
  1   359     -0.25317    1.06922
  1   360     -0.23008    0.95392


Fermi level: -0.23930

No gap

Forces in eV/Ang:
  0 Pd    0.20245   -0.16023    0.01696
  1 Pd    0.01187   -0.11297   -0.01886
  2 Au    0.03007   -0.11632   -0.16336
  3 Pd    0.02384    0.01400   -0.01936
  4 Pd   -0.13317    0.03860   -0.17835
  5 Au   -0.12836    0.15679   -0.30254
  6 Au    0.05246    0.28326    0.07932
  7 Pd   -0.14083   -0.03642    0.08887
  8 Au    0.10472    0.07507   -0.19123
  9 Pd   -0.00813   -0.11716    0.01573
 10 Au   -0.00298   -0.10756   -0.09018
 11 Pd    0.06807   -0.01919   -0.03235
 12 Pd    0.00183   -0.07424    0.16782
 13 Au   -0.02146    0.10286    0.15505
 14 Pd   -0.07626   -0.03014    0.14953
 15 Pd   -0.02985    0.07393    0.05420
 16 Pd    0.10276   -0.05727   -0.07384
 17 Pd    0.09103   -0.07723    0.05199
 18 Au    0.04987   -0.05771    0.29209
 19 Pd    0.05977   -0.00158    0.22015
 20 Pd    0.01550    0.01750    0.00315
 21 Pd   -0.04847    0.03661   -0.00069
 22 Pd   -0.03291    0.06011   -0.10433
 23 Pd   -0.13937    0.15181   -0.12203
 24 Pd    0.06185   -0.07293    0.15124
 25 Pd    0.06047    0.06750    0.06815
 26 Pd   -0.01052    0.05204   -0.00501
 27 Pd   -0.06413    0.05164   -0.01251
 28 Pd   -0.12591    0.10356   -0.19071
 29 Au    0.01492   -0.00463   -0.31443
 30 Pd    0.00643    0.09815    0.02610
 31 Au   -0.14204   -0.17422    0.03479
 32 Pd    0.09205   -0.05379    0.01602
 33 Pd   -0.00442   -0.05299   -0.06572
 34 Pd   -0.07390   -0.10650   -0.01196
 35 Pd    0.13809    0.11372   -0.02434
 36 Pd   -0.01274   -0.05036    0.13649
 37 Pd   -0.04903    0.09827    0.00375
 38 Pd    0.00136    0.03785    0.10018
 39 Pd   -0.07990    0.04141    0.06970
 40 Pd    0.05606   -0.00278   -0.02349
 41 Au    0.08215   -0.09993   -0.01199
 42 Pd    0.02582   -0.03015    0.24190
 43 Pd    0.06644   -0.06723    0.20568
 44 Pd   -0.01639    0.02858   -0.00356
 45 Pd    0.01656   -0.03407   -0.07522
 46 Pd   -0.02025    0.04371   -0.19377
 47 Pd   -0.07908   -0.02515   -0.18333

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.324214   -0.036228   10.049816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085275    2.167743   10.034239    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.623555    4.027453   10.700183    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.771954    1.808204   10.792504    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268557    3.680087   11.567598    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482928    1.438705   11.488795    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.934214    3.291088   12.451251    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.180166    1.081688   12.433700    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.684176    2.909497   13.312431    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889517    0.685810   13.287633    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411312    2.585677   14.122718    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.569229    0.331991   14.106724    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.109041    2.204687   14.931774    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279737   -0.026952   14.909530    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767655    1.842340   15.766694    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.574360    4.062428   15.774532    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.480362    1.472922   16.585308    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.297022    3.677825   16.587314    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.197542    1.099451   17.512336    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997189    3.310137   17.429579    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904258    0.736321   18.196014    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688438    2.937666   18.174309    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.579492    0.385170   18.962161    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.348258    2.598921   18.952377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.882344    4.375487   10.019685    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.688972    6.613534   10.040220    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167865    8.446560   10.833314    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.369282    6.253976   10.823959    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844152    8.095442   11.581826    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.033804    5.897318   11.509915    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.569706    7.705413   12.438790    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759396    5.546254   12.465932    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296141    7.317014   13.286098    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.521507    5.163709   13.295767    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955588    6.964837   14.121977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183640    4.792659   14.140152    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670910    6.573497   14.932727    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853037    4.415917   14.959837    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.382882    6.219467   15.751695    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179266    8.429003   15.727575    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076205    5.841765   16.558541    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.884593    8.044615   16.570911    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.781976    5.472254   17.436859    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576862    7.659618   17.452748    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489216    5.132505   18.174724    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.290066    7.304389   18.179239    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.169995    4.779900   18.933221    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.948865    6.957915   18.949320    ( 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 06:00:59  -145.095956  -1.74
iter:   2 06:02:02  -191.414077  -1.15  -1.81
iter:   3 06:03:06  -142.948808  -1.77  -1.41
iter:   4 06:04:09  -138.023957  -2.25  -2.01
iter:   5 06:05:12  -137.488065  -2.94  -2.41
iter:   6 06:06:14  -137.458332  -3.69  -2.61
iter:   7 06:07:09  -137.356625c -3.46  -2.65
iter:   8 06:08:04  -137.333301c -4.48  -2.81
iter:   9 06:08:59  -137.320644c -4.10  -2.93
iter:  10 06:09:54  -137.317389c -4.42  -3.12
iter:  11 06:10:55  -137.317484c -4.95  -3.24
iter:  12 06:12:11  -137.319732c -5.05  -3.28
iter:  13 06:13:24  -137.318357c -5.19  -3.18
iter:  14 06:14:38  -137.313521c -5.11  -3.35
iter:  15 06:15:46  -137.313456c -5.52  -3.48
iter:  16 06:16:51  -137.313191c -5.88  -3.55
iter:  17 06:17:56  -137.313056c -6.02  -3.60
iter:  18 06:18:59  -137.312962c -5.82  -3.73
iter:  19 06:20:03  -137.315709c -5.57  -3.85
iter:  20 06:21:06  -137.313085c -6.28  -3.65
iter:  21 06:22:10  -137.313312c -6.78  -4.11c
iter:  22 06:23:21  -137.313281c -6.75  -4.21c
iter:  23 06:24:36  -137.313245c -7.01  -4.30c
iter:  24 06:25:51  -137.313189c -7.45c -4.36c

Converged after 24 iterations.

Dipole moment: (-154.790709, 2.990986, 0.019321) |e|*Ang

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

Kinetic:       -232.031356
Potential:      +30.549887
External:        +0.000000
XC:             +68.962825
Entropy (-ST):   -2.617253
Local:           -3.485918
--------------------------
Free energy:   -138.621816
Extrapolated:  -137.313189

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35610    1.48974
  0   358     -0.34765    1.45697
  0   359     -0.32283    1.35345
  0   360     -0.30167    1.25762

  1   357     -0.29340    1.21862
  1   358     -0.26888    1.09929
  1   359     -0.26044    1.05737
  1   360     -0.23934    0.95195


Fermi level: -0.24896

No gap

Forces in eV/Ang:
  0 Pd    0.10207   -0.05684   -0.07827
  1 Pd    0.00681   -0.03144    0.02430
  2 Au   -0.05072    0.01457   -0.08860
  3 Pd   -0.03368    0.07286    0.02554
  4 Pd    0.00075   -0.00895   -0.04120
  5 Au   -0.01750    0.04089   -0.14348
  6 Au   -0.05153    0.01496    0.11046
  7 Pd   -0.05616    0.11406    0.13342
  8 Au    0.04463    0.00343   -0.06417
  9 Pd    0.01032    0.11456    0.01641
 10 Au   -0.01171    0.00380   -0.10687
 11 Pd    0.02740    0.04186   -0.08533
 12 Pd   -0.04646   -0.01406    0.08546
 13 Au    0.00415    0.02483    0.17267
 14 Pd    0.05689    0.00201   -0.04682
 15 Pd    0.01505   -0.07367   -0.07691
 16 Pd    0.07349   -0.04201   -0.13990
 17 Pd    0.04175   -0.11106   -0.15533
 18 Au   -0.01023   -0.02932    0.15380
 19 Pd    0.01454   -0.01174    0.13045
 20 Pd    0.02603   -0.02245    0.03998
 21 Pd   -0.02074    0.00675    0.05137
 22 Pd   -0.02499    0.04407   -0.00699
 23 Pd   -0.10900    0.10353    0.02015
 24 Pd    0.06409   -0.04966    0.04199
 25 Pd   -0.00598    0.00339    0.05623
 26 Pd    0.01071    0.01814   -0.01885
 27 Pd   -0.02891   -0.03824   -0.00217
 28 Pd   -0.00401   -0.03883   -0.05678
 29 Au    0.02626   -0.01282   -0.17272
 30 Pd   -0.10521    0.03115    0.13372
 31 Au    0.00133   -0.00659    0.01546
 32 Pd   -0.01694   -0.02252    0.00554
 33 Pd   -0.05897   -0.07246   -0.05107
 34 Pd    0.02924   -0.01740   -0.08897
 35 Pd   -0.01500   -0.05541   -0.09995
 36 Pd    0.01765    0.01042    0.04291
 37 Pd    0.06340   -0.05570    0.02819
 38 Pd    0.00589    0.01828   -0.00977
 39 Pd   -0.03275    0.00650    0.08824
 40 Pd    0.05330    0.02688   -0.07517
 41 Au    0.05437   -0.02927   -0.11396
 42 Pd   -0.00701    0.00837    0.15598
 43 Pd    0.02416    0.02060    0.10074
 44 Pd   -0.02151    0.01825    0.06585
 45 Pd    0.00749    0.02413   -0.00442
 46 Pd   -0.00922    0.01970    0.02229
 47 Pd   -0.04270   -0.00462   -0.01109

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.350013   -0.053633   10.046660    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087856    2.155891   10.041966    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622489    4.025773   10.666440    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764977    1.815164   10.791631    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.263234    3.682164   11.546838    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.476597    1.444758   11.439276    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.922923    3.299942   12.467623    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168818    1.093837   12.450976    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.692279    2.908876   13.303354    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889880    0.691593   13.291766    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.413635    2.586193   14.109245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572161    0.332282   14.095509    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.107430    2.201580   14.950346    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279554   -0.024574   14.936550    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.769759    1.843240   15.768807    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573639    4.058858   15.771012    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492522    1.466600   16.568379    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307574    3.662361   16.572009    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.200237    1.093854   17.561249    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004200    3.310224   17.461451    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909541    0.734210   18.201903    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.683959    2.940480   18.178548    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573919    0.395562   18.951015    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324429    2.622169   18.943073    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.894441    4.363535   10.032432    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693039    6.618376   10.055583    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.167528    8.453122   10.832581    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.361539    6.253645   10.823972    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.836257    8.097786   11.560624    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.031768    5.900338   11.459076    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.556235    7.713846   12.455112    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.754322    5.547671   12.470126    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.298528    7.310751   13.288525    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.518410    5.157098   13.289553    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954987    6.959871   14.113008    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186112    4.792312   14.131938    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673625    6.570331   14.944726    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857793    4.413631   14.970049    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383670    6.221584   15.755395    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172683    8.431158   15.740453    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.085091    5.842333   16.548057    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.896234    8.035399   16.557184    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783602    5.469086   17.473881    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583846    7.655496   17.483457    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486313    5.136134   18.180935    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.292867    7.303271   18.174469    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.166956    4.786125   18.919494    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.937270    6.955950   18.933600    ( 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 06:27:38  -138.791499  -2.08
iter:   2 06:28:50  -149.553790  -1.91  -2.18
iter:   3 06:29:57  -138.401959  -2.37  -1.77
iter:   4 06:31:00  -137.452906  -2.97  -2.30
iter:   5 06:31:59  -137.415081  -3.59  -2.82
iter:   6 06:33:00  -137.401989c -4.16  -2.92
iter:   7 06:34:02  -137.392654c -4.59  -3.05
iter:   8 06:35:03  -137.389180c -4.46  -3.18
iter:   9 06:36:04  -137.387596c -4.80  -3.34
iter:  10 06:37:05  -137.388611c -5.33  -3.45
iter:  11 06:38:08  -137.387363c -5.36  -3.49
iter:  12 06:39:11  -137.386757c -5.18  -3.53
iter:  13 06:40:13  -137.386733c -5.85  -3.84
iter:  14 06:41:15  -137.386098c -6.13  -3.92
iter:  15 06:42:17  -137.386324c -6.21  -3.87
iter:  16 06:43:19  -137.386242c -6.32  -4.09c
iter:  17 06:44:22  -137.386164c -6.66  -4.22c
iter:  18 06:45:24  -137.386364c -6.81  -4.25c
iter:  19 06:46:27  -137.386288c -7.14  -4.34c
iter:  20 06:47:29  -137.386067c -7.13  -4.45c
iter:  21 06:48:33  -137.386341c -7.32  -4.39c
iter:  22 06:49:36  -137.386287c -7.55c -4.55c

Converged after 22 iterations.

Dipole moment: (-153.731480, 3.679048, 0.020682) |e|*Ang

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

Kinetic:       -235.705490
Potential:      +33.535730
External:        +0.000000
XC:             +69.537838
Entropy (-ST):   -2.604505
Local:           -3.452112
--------------------------
Free energy:   -138.688539
Extrapolated:  -137.386287

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36525    1.48509
  0   358     -0.35899    1.46080
  0   359     -0.33350    1.35476
  0   360     -0.30972    1.24678

  1   357     -0.30315    1.21565
  1   358     -0.27355    1.07097
  1   359     -0.26820    1.04434
  1   360     -0.24749    0.94087


Fermi level: -0.25933

No gap

Forces in eV/Ang:
  0 Pd    0.00615    0.01071   -0.00528
  1 Pd   -0.01161    0.02483    0.04020
  2 Au   -0.01660    0.03370   -0.02318
  3 Pd   -0.01690    0.03918    0.04094
  4 Pd    0.00980   -0.00316   -0.02724
  5 Au    0.05050   -0.04515   -0.06929
  6 Au   -0.01503   -0.01468    0.04779
  7 Pd   -0.03526    0.00261    0.05646
  8 Au   -0.00313    0.00761   -0.06726
  9 Pd   -0.01519    0.07321    0.02633
 10 Au   -0.02963   -0.00750   -0.10899
 11 Pd    0.00993    0.04055   -0.08643
 12 Pd   -0.01463   -0.01031    0.08499
 13 Au    0.02335   -0.00681    0.07577
 14 Pd    0.05944   -0.02437   -0.03564
 15 Pd    0.04074   -0.05558   -0.01963
 16 Pd    0.00918   -0.00564   -0.03775
 17 Pd    0.01175   -0.02406   -0.06659
 18 Au   -0.04451    0.04179    0.08733
 19 Pd   -0.01724   -0.02607    0.04927
 20 Pd    0.03227   -0.02222    0.01031
 21 Pd   -0.00022   -0.01670    0.01499
 22 Pd   -0.01082    0.02050   -0.01556
 23 Pd   -0.04394    0.04087    0.01373
 24 Pd    0.01077   -0.02660   -0.00604
 25 Pd   -0.02079    0.00179    0.01905
 26 Pd    0.01017   -0.00200    0.03998
 27 Pd   -0.01122   -0.05263    0.03118
 28 Pd    0.01162   -0.01825   -0.00151
 29 Au    0.02470   -0.02879   -0.05242
 30 Pd   -0.01716    0.05113    0.07559
 31 Au    0.01356   -0.01374    0.01954
 32 Pd   -0.04108    0.03286   -0.01560
 33 Pd   -0.05606   -0.01887   -0.04198
 34 Pd    0.01060    0.02910   -0.09900
 35 Pd   -0.03460   -0.02830   -0.08347
 36 Pd    0.02977   -0.00792    0.02433
 37 Pd    0.05846   -0.05861    0.04184
 38 Pd    0.00903   -0.05566   -0.02965
 39 Pd    0.04353    0.00635    0.02476
 40 Pd    0.00924   -0.01743   -0.07863
 41 Au    0.01620    0.03507   -0.05249
 42 Pd    0.00277    0.02083    0.04847
 43 Pd   -0.02189    0.03959    0.05061
 44 Pd    0.00205    0.00654    0.00423
 45 Pd   -0.00225    0.01532    0.03756
 46 Pd   -0.02814   -0.00849    0.02984
 47 Pd   -0.00012    0.02868    0.03598

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.364994   -0.062213   10.047978    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087559    2.152386   10.052301    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622087    4.028319   10.642696    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759384    1.822371   10.795938    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260086    3.683879   11.528941    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.480171    1.440747   11.399191    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.915740    3.304966   12.481221    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157372    1.096371   12.465391    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695778    2.909950   13.288573    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887128    0.700177   13.298040    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.411228    2.584450   14.087792    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.574758    0.336462   14.078416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.106531    2.198031   14.973307    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.282731   -0.024630   14.959191    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.776993    1.839728   15.768240    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.578522    4.052096   15.769989    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499238    1.463152   16.557609    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.315210    3.653186   16.559529    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.196026    1.097690   17.603113    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006045    3.306810   17.486082    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.917037    0.730561   18.205528    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.681565    2.939715   18.181099    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569421    0.404128   18.940376    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.305688    2.640396   18.936749    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.901601    4.353124   10.039207    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.693369    6.622344   10.066824    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168237    8.456801   10.839350    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.355451    6.247556   10.828924    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.831887    8.099375   11.547230    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.032888    5.898605   11.422227    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.549794    7.726809   12.471427    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.751850    5.545703   12.475555    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.295287    7.312367   13.287588    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.510581    5.153052   13.280898    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954143    6.961180   14.095856    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.184153    4.791392   14.118280    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679183    6.565943   14.955605    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866572    4.406482   14.982335    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385336    6.213574   15.754544    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176135    8.433603   15.749104    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090291    5.838509   16.532215    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.904592    8.035336   16.545356    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.785740    5.469470   17.500776    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584461    7.657245   17.508998    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485647    5.138922   18.182376    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294193    7.303350   18.176751    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.160748    4.788404   18.911987    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.930860    6.959160   18.927539    ( 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 06:51:12  -137.943043  -2.25
iter:   2 06:52:14  -138.259964  -2.58  -2.38
iter:   3 06:53:16  -138.141373c -3.02  -2.38
iter:   4 06:54:19  -137.450140  -3.53  -2.30
iter:   5 06:55:21  -137.427822  -4.32  -2.96
iter:   6 06:56:24  -137.421534c -4.46  -3.12
iter:   7 06:57:26  -137.418816c -4.71  -3.23
iter:   8 06:58:28  -137.417654c -4.87  -3.38
iter:   9 06:59:31  -137.417503c -5.22  -3.50
iter:  10 07:00:33  -137.417355c -5.29  -3.56
iter:  11 07:01:35  -137.417661c -5.55  -3.47
iter:  12 07:02:30  -137.416776c -5.76  -3.78
iter:  13 07:03:24  -137.416813c -6.09  -3.97
iter:  14 07:04:19  -137.416773c -6.28  -4.06c
iter:  15 07:05:14  -137.416690c -6.41  -4.14c
iter:  16 07:06:09  -137.416986c -6.60  -4.20c
iter:  17 07:07:04  -137.416418c -6.81  -4.14c
iter:  18 07:08:16  -137.416520c -7.23  -4.28c
iter:  19 07:09:27  -137.416501c -7.17  -4.38c
iter:  20 07:10:36  -137.416503c -7.21  -4.45c
iter:  21 07:11:47  -137.416529c -7.47c -4.64c

Converged after 21 iterations.

Dipole moment: (-153.327677, 4.308419, 0.020394) |e|*Ang

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

Kinetic:       -237.964487
Potential:      +35.359137
External:        +0.000000
XC:             +69.938798
Entropy (-ST):   -2.594290
Local:           -3.452832
--------------------------
Free energy:   -138.713673
Extrapolated:  -137.416529

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37313    1.48161
  0   358     -0.36736    1.45915
  0   359     -0.34299    1.35782
  0   360     -0.31693    1.23936

  1   357     -0.31033    1.20799
  1   358     -0.27865    1.05265
  1   359     -0.27565    1.03769
  1   360     -0.25418    0.93045


Fermi level: -0.26811

No gap

Forces in eV/Ang:
  0 Pd   -0.01912    0.00987    0.00047
  1 Pd   -0.01834    0.03719    0.03411
  2 Au    0.00587    0.00269    0.01407
  3 Pd    0.00992   -0.00492    0.03093
  4 Pd    0.01934   -0.01749   -0.00410
  5 Au    0.02058   -0.02051   -0.01805
  6 Au   -0.01289   -0.04169    0.01589
  7 Pd    0.03162   -0.01658    0.00572
  8 Au   -0.01436    0.00224   -0.02978
  9 Pd   -0.02670    0.04236    0.01917
 10 Au   -0.01869   -0.00534   -0.03362
 11 Pd    0.00119    0.02683   -0.03984
 12 Pd   -0.00972    0.00300    0.03021
 13 Au    0.02934   -0.01936    0.03526
 14 Pd    0.04698   -0.00199   -0.03870
 15 Pd    0.03452   -0.04588   -0.01685
 16 Pd   -0.00124    0.03321   -0.00697
 17 Pd   -0.02119    0.00970   -0.02593
 18 Au   -0.02119    0.03060    0.02323
 19 Pd   -0.01984   -0.01110   -0.01242
 20 Pd   -0.01292   -0.01381   -0.01026
 21 Pd   -0.00631   -0.00547   -0.01161
 22 Pd    0.00716   -0.00062    0.01736
 23 Pd    0.00501   -0.00281    0.03121
 24 Pd   -0.02096    0.00026   -0.03559
 25 Pd   -0.02096    0.00530    0.00641
 26 Pd    0.00014   -0.01134    0.05227
 27 Pd    0.00272   -0.00691    0.02891
 28 Pd    0.02186   -0.01486    0.03306
 29 Au    0.01303   -0.01834    0.03374
 30 Pd    0.01318   -0.01901    0.00950
 31 Au    0.01823    0.01553    0.00507
 32 Pd   -0.02588    0.02010   -0.00104
 33 Pd   -0.03065    0.01431   -0.01362
 34 Pd    0.00322    0.02085   -0.05309
 35 Pd   -0.03080   -0.00443   -0.05557
 36 Pd    0.01059   -0.00509    0.00087
 37 Pd    0.02969   -0.03019    0.02184
 38 Pd    0.01872   -0.02833   -0.02912
 39 Pd    0.03009   -0.02461    0.00171
 40 Pd    0.00039   -0.00297   -0.02173
 41 Au   -0.01401   -0.00420   -0.02858
 42 Pd   -0.01301    0.02523   -0.03783
 43 Pd   -0.01773    0.03051   -0.00490
 44 Pd    0.00864    0.02025   -0.02523
 45 Pd   -0.00362    0.01172    0.01177
 46 Pd   -0.01814   -0.00512    0.02058
 47 Pd    0.01659    0.02177    0.01819

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.365422   -0.062727   10.047843    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085393    2.155902   10.057234    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.622571    4.028402   10.641338    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760081    1.822988   10.800177    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261383    3.682122   11.525840    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.482358    1.438884   11.391562    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.913826    3.302181   12.485295    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.158898    1.094829   12.468571    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695145    2.910864   13.282058    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883696    0.706028   13.301063    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.408546    2.582952   14.080534    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.575708    0.340279   14.071378    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.105019    2.197527   14.980434    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.286440   -0.026173   14.967068    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.783203    1.838861   15.764135    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583096    4.045995   15.767812    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500544    1.466223   16.554750    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.314058    3.652594   16.554845    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.193158    1.101392   17.611601    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004114    3.305002   17.488498    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.916484    0.728547   18.204821    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680287    2.939136   18.180245    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.569576    0.405319   18.940930    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.303413    2.642928   18.939450    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900338    4.351618   10.036549    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691109    6.623663   10.069072    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.168370    8.456083   10.846116    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.354771    6.246064   10.832794    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.833459    8.098073   11.548827    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.034929    5.895993   11.420789    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.550411    7.726612   12.474930    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.753037    5.546076   12.476941    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.292214    7.314685   13.287384    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505730    5.153654   13.277755    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.954207    6.963199   14.087262    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180957    4.791066   14.109620    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.681016    6.564734   14.957641    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871050    4.402393   14.986128    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387737    6.209587   15.751426    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.179612    8.431235   15.750861    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.091310    5.837866   16.527538    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.904355    8.034416   16.540287    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.784512    5.472479   17.500596    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.582745    7.660940   17.512138    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486442    5.141770   18.179804    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.293962    7.304750   18.178114    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.157829    4.788218   18.913078    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931737    6.961983   18.928427    ( 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 07:13:29  -137.506804  -3.19
iter:   2 07:14:33  -139.255818  -3.02  -2.74
iter:   3 07:15:27  -137.431434  -3.39  -2.15
iter:   4 07:16:21  -137.427546  -4.31  -3.31
iter:   5 07:17:26  -137.424212c -5.17  -3.33
iter:   6 07:18:37  -137.423628c -5.37  -3.56
iter:   7 07:19:49  -137.423290c -5.46  -3.67
iter:   8 07:20:59  -137.423313c -5.88  -3.85
iter:   9 07:22:10  -137.424370c -5.99  -3.97
iter:  10 07:23:21  -137.423174c -6.35  -3.89
iter:  11 07:24:32  -137.423590c -6.40  -4.07c
iter:  12 07:25:43  -137.423518c -6.76  -4.21c
iter:  13 07:26:54  -137.423459c -6.97  -4.31c
iter:  14 07:28:05  -137.423342c -7.10  -4.34c
iter:  15 07:29:17  -137.423351c -7.28  -4.60c
iter:  16 07:30:28  -137.423173c -7.23  -4.64c
iter:  17 07:31:38  -137.423313c -7.95c -4.60c

Converged after 17 iterations.

Dipole moment: (-153.391862, 4.489192, 0.017865) |e|*Ang

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

Kinetic:       -238.174498
Potential:      +35.522860
External:        +0.000000
XC:             +69.969795
Entropy (-ST):   -2.592523
Local:           -3.445208
--------------------------
Free energy:   -138.719574
Extrapolated:  -137.423313

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37413    1.48122
  0   358     -0.36845    1.45909
  0   359     -0.34476    1.36072
  0   360     -0.31770    1.23778

  1   357     -0.31089    1.20539
  1   358     -0.27963    1.05202
  1   359     -0.27684    1.03813
  1   360     -0.25472    0.92767


Fermi level: -0.26921

No gap

Forces in eV/Ang:
  0 Pd   -0.00257    0.00005    0.00250
  1 Pd   -0.00687    0.01350    0.01922
  2 Au   -0.00010    0.00525    0.00689
  3 Pd   -0.00538   -0.01432    0.00747
  4 Pd    0.00584   -0.00871   -0.00201
  5 Au    0.01592   -0.01501   -0.00937
  6 Au    0.00256   -0.01299    0.00455
  7 Pd    0.00859   -0.01635    0.00442
  8 Au   -0.00912    0.00626   -0.01022
  9 Pd   -0.00848    0.00871    0.02258
 10 Au    0.00763   -0.00859   -0.01669
 11 Pd    0.00874    0.00180   -0.00484
 12 Pd   -0.00480    0.00381    0.01171
 13 Au    0.00402   -0.00509    0.01042
 14 Pd    0.01672   -0.00599   -0.01487
 15 Pd    0.01195   -0.00918   -0.01001
 16 Pd   -0.00829    0.00700    0.01558
 17 Pd   -0.01266    0.01656    0.00160
 18 Au   -0.00817    0.01193    0.01965
 19 Pd   -0.00761   -0.00108   -0.00724
 20 Pd   -0.00675    0.00206   -0.01246
 21 Pd   -0.00711    0.00477   -0.01110
 22 Pd    0.00266    0.00110   -0.00020
 23 Pd   -0.00058    0.00138    0.02266
 24 Pd   -0.01467   -0.00176   -0.01270
 25 Pd   -0.01005    0.00113    0.00058
 26 Pd    0.00142   -0.00317    0.02908
 27 Pd    0.00813    0.00321    0.01084
 28 Pd    0.00542    0.00103    0.02172
 29 Au    0.00183   -0.01105    0.03096
 30 Pd    0.01593   -0.00347    0.00190
 31 Au   -0.00041   -0.00409   -0.00778
 32 Pd   -0.00638    0.00416    0.01003
 33 Pd   -0.00323    0.00142    0.00155
 34 Pd   -0.00133    0.00922   -0.01481
 35 Pd   -0.01132   -0.00305   -0.02118
 36 Pd    0.00644    0.00091   -0.00131
 37 Pd    0.00280   -0.00844   -0.00015
 38 Pd    0.00702   -0.01098   -0.01199
 39 Pd    0.01538   -0.00918   -0.00282
 40 Pd   -0.00698   -0.01255   -0.00041
 41 Au    0.00111    0.01516   -0.01008
 42 Pd    0.00194    0.00090   -0.03079
 43 Pd   -0.00929    0.01869   -0.00482
 44 Pd   -0.00469    0.01002   -0.02200
 45 Pd   -0.00591    0.00776    0.00395
 46 Pd   -0.00658   -0.00010    0.00227
 47 Pd    0.01094    0.00956    0.00560

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.309    34.309   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    120.866   120.866   1.2% |
Hamiltonian:                                20.524     0.093   0.0% |
 Atomic:                                     3.161     2.062   0.0% |
  XC Correction:                             1.098     1.098   0.0% |
 Calculate atomic Hamiltonians:             11.598    11.598   0.1% |
 Communicate:                                0.079     0.079   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.081     0.081   0.0% |
 XC 3D grid:                                 5.510     5.510   0.1% |
LCAO initialization:                       114.949     0.324   0.0% |
 LCAO eigensolver:                           8.761     0.003   0.0% |
  Calculate projections:                     0.046     0.046   0.0% |
  DenseAtomicCorrection:                     0.073     0.073   0.0% |
  Distribute overlap matrix:                 0.047     0.047   0.0% |
  Orbital Layouts:                           0.513     0.513   0.0% |
  Potential matrix:                          8.026     8.026   0.1% |
  Sum over cells:                            0.053     0.053   0.0% |
 LCAO to grid:                             104.627   104.627   1.1% |
 Set positions (LCAO WFS):                   1.238     0.268   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.677     0.677   0.0% |
  ST tci:                                    0.233     0.233   0.0% |
  mktci:                                     0.058     0.058   0.0% |
PWDescriptor:                                0.586     0.586   0.0% |
Redistribute:                                0.032     0.032   0.0% |
SCF-cycle:                                9422.876   545.380   5.6% |-|
 Davidson:                                7657.437  1437.397  14.7% |-----|
  Apply H:                                 783.419   767.225   7.9% |--|
   HMM T:                                   16.194    16.194   0.2% |
  Subspace diag:                          1353.124     0.033   0.0% |
   calc_h_matrix:                         1023.537   229.875   2.4% ||
    Apply H:                               793.661   777.178   8.0% |--|
     HMM T:                                 16.483    16.483   0.2% |
   diagonalize:                             21.090    21.090   0.2% |
   rotate_psi:                             308.465   308.465   3.2% ||
  calc. matrices:                         2946.384  1363.519  14.0% |-----|
   Apply H:                               1582.865  1549.928  15.9% |-----|
    HMM T:                                  32.937    32.937   0.3% |
  diagonalize:                             556.208   556.208   5.7% |-|
  rotate_psi:                              580.905   580.905   5.9% |-|
 Density:                                  777.499     0.006   0.0% |
  Atomic density matrices:                   2.743     2.743   0.0% |
  Mix:                                     289.239   289.239   3.0% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          485.408   485.402   5.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              415.188     1.930   0.0% |
  Atomic:                                   62.533    36.599   0.4% |
   XC Correction:                           25.934    25.934   0.3% |
  Calculate atomic Hamiltonians:           240.116   240.116   2.5% ||
  Communicate:                               0.269     0.269   0.0% |
  Poisson:                                   1.047     1.047   0.0% |
  XC 3D grid:                              109.292   109.292   1.1% |
 Orthonormalize:                            27.373     0.002   0.0% |
  calc_s_matrix:                             4.496     4.496   0.0% |
  inverse-cholesky:                          0.984     0.984   0.0% |
  projections:                              15.510    15.510   0.2% |
  rotate_psi_s:                              6.380     6.380   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      54.453    54.453   0.6% |
-------------------------------------------------------------------
Total:                                              9768.597 100.0%

Memory usage: 1.30 GiB
Date: Fri Mar 24 07:32:01 2023
