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

User:   lacmarco@node025.cluster
Date:   Thu Mar 23 23:35:27 2023
Arch:   x86_64
Pid:    74121
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: 222.05 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    Au                 
                         Pd             Pd        
                   Pd             Pd              
             Au     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Au             
              Pd      Au     Au                   
        Pd             Pd             Au          
                PPd    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 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 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 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 Pd     2.690514    2.931527   13.277546    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 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 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 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 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 23:38:40  -178.343584
iter:   2 23:39:39  -166.594273  -1.30  -1.20
iter:   3 23:40:39  -159.315223  -1.59  -1.27
iter:   4 23:41:32  -164.419316  -0.61  -1.31
iter:   5 23:42:24  -147.686999  -1.22  -1.50
iter:   6 23:43:16  -142.245091  -2.12  -1.74
iter:   7 23:44:11  -139.879858  -2.24  -1.83
iter:   8 23:45:16  -138.798912  -2.28  -1.88
iter:   9 23:46:24  -138.478498  -2.50  -1.98
iter:  10 23:47:31  -138.128563  -2.52  -2.05
iter:  11 23:48:39  -137.930136  -3.11  -2.19
iter:  12 23:49:40  -137.602598  -2.88  -2.24
iter:  13 23:50:40  -137.505486  -3.08  -2.45
iter:  14 23:51:40  -137.499527c -3.71  -2.61
iter:  15 23:52:33  -137.498792c -3.87  -2.71
iter:  16 23:53:25  -137.504654c -4.02  -2.75
iter:  17 23:54:30  -137.462525c -3.95  -2.79
iter:  18 23:55:38  -137.462131c -4.46  -3.12
iter:  19 23:56:46  -137.460193c -5.04  -3.20
iter:  20 23:57:55  -137.460223c -5.13  -3.25
iter:  21 23:59:03  -137.459853c -5.11  -3.33
iter:  22 00:00:12  -137.461832c -5.45  -3.43
iter:  23 00:01:13  -137.460855c -5.63  -3.41
iter:  24 00:02:12  -137.459940c -5.90  -3.51
iter:  25 00:03:12  -137.459937c -6.06  -3.72
iter:  26 00:04:12  -137.459826c -5.96  -3.83
iter:  27 00:05:10  -137.459662c -6.67  -3.98
iter:  28 00:06:10  -137.459633c -6.66  -4.06c
iter:  29 00:07:09  -137.459704c -6.83  -4.11c
iter:  30 00:08:09  -137.459508c -6.60  -4.04c
iter:  31 00:09:08  -137.459495c -7.29  -4.39c
iter:  32 00:10:07  -137.459491c -7.27  -4.46c
iter:  33 00:11:07  -137.459470c -7.64c -4.54c

Converged after 33 iterations.

Dipole moment: (-156.924151, 0.382396, -0.007508) |e|*Ang

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

Kinetic:       -228.424460
Potential:      +26.487637
External:        +0.000000
XC:             +69.232037
Entropy (-ST):   -2.606798
Local:           -3.451285
--------------------------
Free energy:   -138.762869
Extrapolated:  -137.459470

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40220    1.48740
  0   358     -0.38804    1.43157
  0   359     -0.36041    1.31284
  0   360     -0.34888    1.25992

  1   357     -0.34199    1.22754
  1   358     -0.32433    1.14232
  1   359     -0.31642    1.10338
  1   360     -0.29204    0.98184


Fermi level: -0.29567

No gap

Forces in eV/Ang:
  0 Pd    0.05435    0.16609    0.32775
  1 Pd   -0.00360   -0.14487    0.33696
  2 Pd    0.10080   -0.31507    0.00587
  3 Pd    0.06802   -0.08126    0.04977
  4 Pd   -0.13624   -0.11713   -0.24515
  5 Pd   -0.03570    0.06445   -0.16947
  6 Au   -0.20817   -0.15916   -0.10640
  7 Pd   -0.18484    0.11173   -0.10179
  8 Pd    0.27306   -0.23831    0.13831
  9 Pd    0.22811   -0.04695    0.08634
 10 Pd   -0.06075   -0.08233   -0.07069
 11 Pd   -0.06304    0.17932    0.04273
 12 Pd    0.04536   -0.14158   -0.00623
 13 Pd    0.00558    0.19897    0.02433
 14 Pd   -0.11434   -0.04819   -0.19560
 15 Pd   -0.07825   -0.02329   -0.17807
 16 Pd    0.07150   -0.22324   -0.03173
 17 Au   -0.06632   -0.21498    0.09925
 18 Pd    0.09679   -0.19404    0.26949
 19 Pd    0.11175   -0.22771    0.27883
 20 Pd   -0.10868    0.07623   -0.12238
 21 Au   -0.11690    0.05897    0.36771
 22 Pd    0.03457   -0.00182   -0.36881
 23 Pd   -0.00492   -0.03430   -0.29631
 24 Pd    0.00228   -0.09752    0.13773
 25 Au   -0.09081    0.11525   -0.27552
 26 Pd    0.10226    0.16417   -0.03036
 27 Au    0.26403   -0.19715   -0.52146
 28 Pd   -0.18539    0.29075   -0.27704
 29 Pd   -0.05542    0.07869   -0.40415
 30 Pd   -0.12368    0.45548   -0.01428
 31 Au   -0.12606   -0.00366   -0.07440
 32 Au    0.14225    0.09006    0.20626
 33 Pd    0.14350   -0.38102    0.13775
 34 Pd   -0.06328    0.17611    0.03310
 35 Pd   -0.05918   -0.07602   -0.07903
 36 Au    0.07289    0.08244    0.16188
 37 Pd    0.00157   -0.20992    0.10638
 38 Pd   -0.15686    0.15129    0.06732
 39 Pd   -0.08738    0.27047    0.04472
 40 Au    0.08766   -0.01578   -0.09240
 41 Pd    0.15855    0.21922   -0.01589
 42 Pd    0.21092   -0.04647    0.34155
 43 Pd    0.12321    0.03562    0.31829
 44 Pd    0.00129    0.11574    0.01814
 45 Pd   -0.25070    0.12982   -0.05303
 46 Pd   -0.10809   -0.02716   -0.13302
 47 Au    0.09049    0.11696    0.24042

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.286320    0.016609   10.032775    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.075712    2.184158   10.033696    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598186    3.999342   10.819974    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.799722    1.824078   10.824364    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267262    3.652695   11.614259    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482130    1.472208   11.621827    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.952848    3.282052   12.447520    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159995    1.110496   12.447981    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.717820    2.907696   13.291378    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.918138    0.728187   13.286180    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377217    2.556853   14.089864    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581802    0.384373   14.101207    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080608    2.184487   14.915697    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281444    0.019897   14.918752    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781487    1.827385   15.716146    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.580281    4.028520   15.717900    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492850    1.443440   16.551920    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.274254    3.642910   16.565018    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.188158    1.079919   17.401428    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984840    3.275196   17.402362    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884460    0.740505   18.181628    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.678823    2.937423   18.230637    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.591564    0.366259   18.976372    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382801    2.561656   18.983622    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871486    4.387538   10.013773    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.657363    6.607460    9.972448    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188705    8.444556   10.816351    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409696    6.209779   10.767241    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.852719    8.090774   11.611069    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.070530    5.870922   11.598358    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.551669    7.740805   12.456732    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756246    5.496246   12.450720    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.295111    7.337823   13.298173    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500050    5.092070   13.291321    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967337    6.979987   14.100243    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172561    4.756129   14.089030    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.673733    6.604179   14.932508    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871415    4.376298   14.926958    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367607    6.244623   15.742439    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169741    8.455187   15.740178    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.084838    5.861476   16.545853    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.887113    8.083621   16.553504    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.789943    5.491966   17.408635    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576358    7.698819   17.406309    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485829    5.141746   18.195681    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.255815    7.341799   18.188563    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.167670    4.761015   18.999950    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.982715    6.974072   19.037295    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:12:45  -141.678648  -1.52
iter:   2 00:13:47  -140.247734  -2.01  -1.99
iter:   3 00:14:50  -143.720724  -2.13  -2.05
iter:   4 00:15:54  -138.112629  -2.69  -1.89
iter:   5 00:16:56  -137.825507  -3.21  -2.44
iter:   6 00:17:59  -137.769257c -3.63  -2.63
iter:   7 00:19:02  -137.747252c -3.68  -2.73
iter:   8 00:20:05  -137.732589c -3.78  -2.84
iter:   9 00:21:07  -137.727624c -4.45  -3.00
iter:  10 00:22:10  -137.724504c -4.73  -3.09
iter:  11 00:23:13  -137.723705c -4.76  -3.20
iter:  12 00:24:16  -137.723207c -4.77  -3.27
iter:  13 00:25:17  -137.722974c -5.23  -3.44
iter:  14 00:26:20  -137.722423c -5.35  -3.53
iter:  15 00:27:23  -137.721754c -5.34  -3.68
iter:  16 00:28:26  -137.721564c -5.67  -3.79
iter:  17 00:29:29  -137.722407c -5.89  -3.85
iter:  18 00:30:31  -137.721334c -6.10  -3.64
iter:  19 00:31:35  -137.721158c -6.31  -3.98
iter:  20 00:32:38  -137.721149c -6.69  -4.06c
iter:  21 00:33:40  -137.721067c -6.77  -4.16c
iter:  22 00:34:42  -137.721076c -6.87  -4.25c
iter:  23 00:35:44  -137.721224c -6.85  -4.34c
iter:  24 00:36:47  -137.721093c -7.01  -4.13c
iter:  25 00:37:50  -137.721130c -7.15  -4.44c
iter:  26 00:38:53  -137.721180c -7.35  -4.61c
iter:  27 00:39:56  -137.721177c -7.61c -4.75c

Converged after 27 iterations.

Dipole moment: (-158.356412, -0.449478, -0.007331) |e|*Ang

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

Kinetic:       -236.949943
Potential:      +33.646546
External:        +0.000000
XC:             +70.346740
Entropy (-ST):   -2.602788
Local:           -3.463126
--------------------------
Free energy:   -139.022571
Extrapolated:  -137.721177

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.40991    1.48175
  0   358     -0.39399    1.41832
  0   359     -0.36745    1.30312
  0   360     -0.35225    1.23260

  1   357     -0.34945    1.21932
  1   358     -0.32959    1.12305
  1   359     -0.32221    1.08653
  1   360     -0.30219    0.98668


Fermi level: -0.30486

No gap

Forces in eV/Ang:
  0 Pd    0.04770    0.03781    0.18719
  1 Pd    0.01170   -0.09627    0.10547
  2 Pd   -0.00293   -0.05694    0.00490
  3 Pd    0.04045    0.02369    0.02577
  4 Pd   -0.08264   -0.01647   -0.19232
  5 Pd   -0.05960    0.03836   -0.16041
  6 Au   -0.00279    0.00197    0.08977
  7 Pd   -0.04521    0.00321    0.07637
  8 Pd   -0.01406   -0.01568   -0.02207
  9 Pd    0.04104    0.02394   -0.01624
 10 Pd    0.06457   -0.06704    0.00713
 11 Pd    0.02041   -0.01435   -0.00217
 12 Pd   -0.03532   -0.01112    0.01107
 13 Pd   -0.01094    0.08831    0.02342
 14 Pd    0.01302    0.03475    0.04273
 15 Pd   -0.04897   -0.07912    0.07195
 16 Pd   -0.00704   -0.01491   -0.03775
 17 Au    0.03149   -0.06040   -0.09734
 18 Pd    0.02999   -0.06940    0.20505
 19 Pd    0.00985   -0.06963    0.15620
 20 Pd   -0.01544   -0.02215   -0.04102
 21 Au   -0.00559    0.01888    0.13594
 22 Pd    0.00644    0.02087   -0.20134
 23 Pd   -0.04303   -0.04019   -0.15588
 24 Pd    0.05245   -0.09641    0.08149
 25 Au    0.02248    0.02696   -0.02424
 26 Pd   -0.00153    0.04978    0.04068
 27 Au   -0.00220   -0.03944   -0.16586
 28 Pd   -0.03771    0.06965   -0.17660
 29 Pd   -0.03663    0.05619   -0.21364
 30 Pd   -0.04041   -0.00309   -0.02421
 31 Au    0.02460    0.05727    0.03183
 32 Au   -0.09516   -0.02372   -0.09549
 33 Pd    0.03771    0.02389   -0.09266
 34 Pd    0.07678    0.01203   -0.00775
 35 Pd    0.00831   -0.04931   -0.03866
 36 Au   -0.03388    0.03274   -0.01879
 37 Pd   -0.00498   -0.05717    0.01216
 38 Pd    0.00194    0.03117    0.04832
 39 Pd   -0.01537    0.05206    0.08389
 40 Au    0.07132    0.01876    0.03231
 41 Pd    0.01623   -0.00823    0.01515
 42 Pd    0.05762    0.01606    0.20768
 43 Pd    0.04396    0.00593    0.22675
 44 Pd    0.00434    0.02531   -0.00729
 45 Pd   -0.00509    0.00979    0.00246
 46 Pd   -0.05308    0.06157   -0.13651
 47 Au   -0.03522    0.07122    0.03178

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293763    0.024987   10.064291    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077196    2.168427   10.054522    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599828    3.985414   10.820745    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.806476    1.825593   10.828796    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253519    3.648143   11.583725    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473480    1.478611   11.597065    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948280    3.279106   12.457322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150253    1.113175   12.456092    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.721452    2.900806   13.291228    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.928197    0.730426   13.285759    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384586    2.546273   14.089388    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583248    0.386078   14.101779    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076822    2.180154   14.917044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280101    0.035659   14.922360    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780915    1.831038   15.717891    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572188    4.017522   15.723885    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493354    1.436956   16.546258    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.277108    3.630540   16.554064    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.194100    1.066772   17.434147    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988403    3.261341   17.428768    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.880214    0.739094   18.173704    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.675724    2.941125   18.256139    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593118    0.369000   18.942145    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376975    2.555617   18.956906    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.878511    4.372743   10.027393    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.658524    6.613371    9.963670    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.190562    8.454488   10.821152    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.414724    6.200557   10.734660    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843965    8.105903   11.581985    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.064538    5.879985   11.561783    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543799    7.749574   12.453222    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.756979    5.503793   12.453455    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.285314    7.336481   13.289623    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507961    5.087569   13.281767    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.976278    6.985138   14.099880    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.172474    4.748035   14.082293    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.670694    6.610198   14.933270    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870784    4.364459   14.930720    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.364704    6.251820   15.750226    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.165935    8.467565   15.752243    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.096095    5.863654   16.548290    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892469    8.086944   16.555200    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801862    5.493167   17.443155    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.584692    7.700326   17.442898    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486432    5.147447   18.195076    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.250085    7.345718   18.187822    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.158428    4.768661   18.979104    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.979852    6.985906   19.046369    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:41:28  -139.729741  -1.91
iter:   2 00:42:31  -140.572925  -2.11  -2.13
iter:   3 00:43:33  -140.306481  -2.41  -2.09
iter:   4 00:44:27  -137.889576  -3.03  -2.07
iter:   5 00:45:22  -137.829887  -3.68  -2.75
iter:   6 00:46:17  -137.810654c -4.07  -2.87
iter:   7 00:47:09  -137.804096c -4.28  -3.03
iter:   8 00:47:57  -137.802043c -4.41  -3.15
iter:   9 00:48:56  -137.801672c -4.92  -3.29
iter:  10 00:50:01  -137.805118c -5.06  -3.35
iter:  11 00:51:06  -137.803518c -5.21  -3.30
iter:  12 00:52:04  -137.800320c -5.14  -3.37
iter:  13 00:53:19  -137.800231c -5.66  -3.61
iter:  14 00:54:33  -137.800106c -6.08  -3.74
iter:  15 00:55:47  -137.799831c -6.05  -3.82
iter:  16 00:57:01  -137.800177c -5.86  -3.91
iter:  17 00:58:15  -137.799860c -6.23  -3.85
iter:  18 00:59:28  -137.799627c -6.69  -3.99
iter:  19 01:00:42  -137.799637c -6.98  -4.19c
iter:  20 01:01:51  -137.799639c -6.77  -4.26c
iter:  21 01:02:50  -137.799610c -7.10  -4.42c
iter:  22 01:03:53  -137.799646c -7.34  -4.45c
iter:  23 01:04:55  -137.799664c -7.61c -4.52c

Converged after 23 iterations.

Dipole moment: (-158.721227, -1.502179, -0.008750) |e|*Ang

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

Kinetic:       -239.553748
Potential:      +35.746877
External:        +0.000000
XC:             +70.757447
Entropy (-ST):   -2.591594
Local:           -3.454443
--------------------------
Free energy:   -139.095461
Extrapolated:  -137.799664

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41410    1.46732
  0   358     -0.39874    1.40520
  0   359     -0.37499    1.30145
  0   360     -0.35707    1.21792

  1   357     -0.35683    1.21679
  1   358     -0.33399    1.10568
  1   359     -0.32694    1.07073
  1   360     -0.31068    0.98952


Fermi level: -0.31277

No gap

Forces in eV/Ang:
  0 Pd    0.02850   -0.00597    0.05429
  1 Pd    0.02401   -0.02861    0.03183
  2 Pd   -0.04698    0.05401   -0.03153
  3 Pd   -0.01026    0.04226   -0.01070
  4 Pd    0.00826   -0.01330   -0.10783
  5 Pd   -0.02510   -0.00392   -0.07143
  6 Au   -0.00203    0.06889    0.04576
  7 Pd    0.00217    0.01154    0.11829
  8 Pd   -0.00538    0.04917   -0.01347
  9 Pd   -0.03387   -0.02655    0.01505
 10 Pd   -0.02119    0.01918   -0.05941
 11 Pd    0.01917   -0.01965   -0.05348
 12 Pd    0.01501   -0.01077    0.07063
 13 Pd    0.00629   -0.05722    0.07140
 14 Pd    0.02337    0.01174    0.07350
 15 Pd   -0.00442    0.00639    0.05218
 16 Pd   -0.00229    0.02153   -0.05917
 17 Au    0.05651    0.02428   -0.08835
 18 Pd   -0.02626    0.01195    0.11862
 19 Pd   -0.02940    0.01198    0.06812
 20 Pd    0.03696   -0.02553    0.03726
 21 Au   -0.00772    0.00922    0.06695
 22 Pd   -0.01391    0.02119   -0.03368
 23 Pd   -0.01830   -0.01433   -0.06125
 24 Pd    0.05151   -0.06504    0.06222
 25 Au    0.02333   -0.01700    0.02786
 26 Pd   -0.02205   -0.00685    0.03852
 27 Au   -0.05306    0.00574   -0.09974
 28 Pd    0.02463   -0.02366   -0.09432
 29 Pd    0.01236    0.01002   -0.08780
 30 Pd   -0.04748   -0.05679    0.00381
 31 Au   -0.00599    0.03525   -0.00651
 32 Au   -0.00992   -0.02555   -0.02934
 33 Pd   -0.00806    0.03082   -0.04121
 34 Pd   -0.03945   -0.01210   -0.05436
 35 Pd    0.01134    0.04639   -0.04607
 36 Au    0.04693   -0.03263    0.07919
 37 Pd    0.00178    0.02536    0.06073
 38 Pd    0.01065   -0.00001   -0.01656
 39 Pd   -0.00382   -0.04920   -0.03894
 40 Au    0.05237   -0.00913   -0.01461
 41 Pd   -0.01172   -0.07676   -0.02450
 42 Pd   -0.00690    0.03942    0.09180
 43 Pd    0.00132   -0.01189    0.07901
 44 Pd    0.02299   -0.02714   -0.00897
 45 Pd    0.06373   -0.03370    0.05282
 46 Pd   -0.03941    0.04677   -0.08548
 47 Au   -0.04967    0.04516    0.00106

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300998    0.028792   10.086452    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081109    2.157347   10.069859    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594738    3.984986   10.816563    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.808069    1.831308   10.829327    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.248496    3.643423   11.555116    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466511    1.480952   11.576466    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.944207    3.286262   12.466145    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145232    1.116936   12.474757    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724827    2.902936   13.290711    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.929248    0.726906   13.288679    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383467    2.544478   14.079974    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585826    0.385752   14.094776    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.078136    2.175615   14.927553    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280595    0.035037   14.934086    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782854    1.833476   15.726948    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567922    4.014377   15.731547    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493956    1.435431   16.535490    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.285484    3.627455   16.538670    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193425    1.061873   17.465315    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.986611    3.255845   17.450619    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882883    0.735755   18.174995    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.672309    2.944351   18.278447    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592031    0.372964   18.921561    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372284    2.551110   18.935746    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888343    4.357275   10.042475    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.661306    6.614206    9.961702    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.189132    8.458687   10.828008    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.411664    6.196098   10.703579    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.842496    8.110834   11.555476    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063644    5.885394   11.532266    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532969    7.749300   12.452398    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.755043    5.511416   12.452686    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.282000    7.333312   13.284638    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511067    5.086394   13.274011    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973065    6.987053   14.092324    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173443    4.751064   14.072529    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677126    6.608487   14.946576    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.870836    4.361765   14.941839    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.363564    6.255913   15.751268    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163146    8.467674   15.751326    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.108420    5.862937   16.546069    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.894323    8.079427   16.552114    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.807235    5.498734   17.471872    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.589072    7.699523   17.470257    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489946    5.146762   18.193775    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.254570    7.343625   18.194565    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.148441    4.777718   18.958237    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.972707    6.997709   19.052207    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:06:28  -138.792352  -2.19
iter:   2 01:07:31  -139.542173  -2.33  -2.25
iter:   3 01:08:35  -139.140837  -2.70  -2.21
iter:   4 01:09:37  -137.872683  -3.30  -2.21
iter:   5 01:10:39  -137.845160  -4.10  -2.93
iter:   6 01:11:42  -137.840961c -4.32  -3.09
iter:   7 01:12:44  -137.836402c -4.56  -3.15
iter:   8 01:13:48  -137.835182c -4.75  -3.31
iter:   9 01:14:50  -137.834473c -5.14  -3.40
iter:  10 01:15:53  -137.838011c -5.24  -3.51
iter:  11 01:16:56  -137.833745c -5.25  -3.37
iter:  12 01:17:58  -137.833727c -5.79  -3.81
iter:  13 01:19:02  -137.833696c -6.03  -3.89
iter:  14 01:20:03  -137.833582c -6.22  -4.03c
iter:  15 01:21:06  -137.833655c -6.17  -4.13c
iter:  16 01:22:08  -137.833534c -6.72  -4.26c
iter:  17 01:23:10  -137.833547c -6.88  -4.36c
iter:  18 01:24:13  -137.833548c -7.06  -4.36c
iter:  19 01:25:15  -137.833486c -7.11  -4.32c
iter:  20 01:26:18  -137.833488c -7.24  -4.59c
iter:  21 01:27:22  -137.833528c -7.64c -4.74c

Converged after 21 iterations.

Dipole moment: (-158.919359, -1.904718, -0.008651) |e|*Ang

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

Kinetic:       -240.769906
Potential:      +36.664255
External:        +0.000000
XC:             +71.020872
Entropy (-ST):   -2.580705
Local:           -3.458396
--------------------------
Free energy:   -139.123880
Extrapolated:  -137.833528

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.41825    1.45192
  0   358     -0.40599    1.40184
  0   359     -0.38375    1.30465
  0   360     -0.36328    1.20914

  1   357     -0.36507    1.21768
  1   358     -0.34001    1.09565
  1   359     -0.33202    1.05591
  1   360     -0.31755    0.98361


Fermi level: -0.32083

No gap

Forces in eV/Ang:
  0 Pd    0.01085   -0.02751   -0.02382
  1 Pd    0.02696    0.02070   -0.01264
  2 Pd   -0.01641    0.08777   -0.03238
  3 Pd   -0.04065    0.00319    0.00601
  4 Pd    0.03502    0.02520   -0.02192
  5 Pd    0.01066   -0.01586    0.00038
  6 Au    0.00603    0.03787    0.05746
  7 Pd    0.02133   -0.00394    0.08632
  8 Pd   -0.04814    0.05867    0.00777
  9 Pd   -0.02810    0.01841    0.00681
 10 Pd   -0.02404    0.05869   -0.04873
 11 Pd   -0.01104   -0.03824   -0.04883
 12 Pd    0.03164    0.01472    0.05649
 13 Pd    0.00695   -0.07823    0.04678
 14 Pd    0.02799   -0.01730    0.04374
 15 Pd    0.03348    0.03016    0.03277
 16 Pd   -0.01175    0.03642   -0.05255
 17 Au    0.01592    0.04811   -0.07298
 18 Pd   -0.01126    0.02592    0.01319
 19 Pd   -0.01757    0.04243    0.01041
 20 Pd    0.02847   -0.00425    0.03343
 21 Au   -0.01773    0.02209    0.00255
 22 Pd   -0.02248    0.01608    0.05905
 23 Pd   -0.00198    0.02882    0.00122
 24 Pd    0.01086   -0.00982   -0.01368
 25 Au    0.00769   -0.02673    0.01280
 26 Pd   -0.02435   -0.04654    0.02760
 27 Au   -0.01930    0.01044   -0.00419
 28 Pd    0.02369   -0.04915   -0.01423
 29 Pd   -0.00212   -0.01513   -0.00835
 30 Pd    0.01002   -0.06565    0.04989
 31 Au   -0.01461    0.02173    0.05862
 32 Au   -0.03747   -0.03415   -0.04990
 33 Pd   -0.02315    0.04900   -0.02822
 34 Pd   -0.00128   -0.03794   -0.06162
 35 Pd   -0.00104    0.05066   -0.04096
 36 Au   -0.00496   -0.04919    0.02727
 37 Pd    0.02260    0.05128    0.02781
 38 Pd    0.05965   -0.04533   -0.01678
 39 Pd    0.01288   -0.07288   -0.01740
 40 Au    0.00164   -0.00203   -0.03640
 41 Pd   -0.02001   -0.05123   -0.05980
 42 Pd   -0.03704    0.01443    0.02102
 43 Pd   -0.00154   -0.01386   -0.01305
 44 Pd    0.01250   -0.05031   -0.02116
 45 Pd    0.05889   -0.02580    0.01992
 46 Pd   -0.00719    0.00807   -0.01040
 47 Au   -0.03025    0.00183    0.00169

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.304468    0.027306   10.091224    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.085277    2.156086   10.073909    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.592100    3.993665   10.811832    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.804118    1.832736   10.830599    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250392    3.644832   11.543772    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465683    1.480127   11.570101    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.943147    3.291667   12.475241    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.145572    1.117765   12.489321    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.720786    2.909311   13.291964    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.927410    0.728392   13.290358    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380597    2.550285   14.071848    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584925    0.381719   14.087563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082146    2.175731   14.936664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281472    0.027048   14.942513    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786258    1.831973   15.733647    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.570327    4.016603   15.736946    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492914    1.438417   16.526412    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.289143    3.631184   16.526222    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192596    1.062552   17.476353    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.984680    3.258248   17.458997    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.886285    0.734689   18.178433    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.668886    2.948120   18.286189    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.589286    0.375910   18.921086    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370676    2.553167   18.928848    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892171    4.351604   10.045270    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662612    6.611877    9.961428    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.186319    8.455070   10.832997    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409823    6.195231   10.692873    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843927    8.107776   11.545494    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.062649    5.885512   11.521498    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.531029    7.743263   12.458000    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.752521    5.516112   12.459564    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276593    7.328707   13.277653    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509861    5.090611   13.268793    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.972602    6.983734   14.083357    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173330    4.757086   14.064850    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.677911    6.602808   14.953223    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.873549    4.366010   14.948108    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.369876    6.252207   15.750156    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.163609    8.460494   15.749927    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.112187    5.862629   16.541062    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893120    8.072538   16.544284    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805286    5.501581   17.483682    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.590713    7.697883   17.477715    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492239    5.141246   18.190957    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.261501    7.340713   18.198180    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.144556    4.780993   18.950871    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.967647    7.001517   19.054957    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:28:45  -137.994226  -2.73
iter:   2 01:29:39  -137.982169  -3.21  -2.65
iter:   3 01:30:40  -138.183241c -3.51  -2.73
iter:   4 01:31:33  -137.856135c -3.97  -2.48
iter:   5 01:32:25  -137.851600c -4.78  -3.22
iter:   6 01:33:18  -137.850976c -4.88  -3.33
iter:   7 01:34:10  -137.849586c -5.04  -3.45
iter:   8 01:35:03  -137.849379c -5.38  -3.60
iter:   9 01:35:56  -137.849695c -5.68  -3.72
iter:  10 01:36:49  -137.849696c -5.74  -3.71
iter:  11 01:37:42  -137.848872c -6.00  -3.72
iter:  12 01:38:34  -137.849006c -6.36  -4.01c
iter:  13 01:39:28  -137.848827c -6.55  -4.08c
iter:  14 01:40:37  -137.848882c -6.59  -4.23c
iter:  15 01:41:47  -137.848787c -6.72  -4.40c
iter:  16 01:42:56  -137.848810c -7.11  -4.49c
iter:  17 01:44:05  -137.848748c -7.36  -4.37c
iter:  18 01:45:14  -137.848768c -7.61c -4.66c

Converged after 18 iterations.

Dipole moment: (-158.873037, -1.575841, -0.009506) |e|*Ang

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

Kinetic:       -241.698329
Potential:      +37.410656
External:        +0.000000
XC:             +71.166270
Entropy (-ST):   -2.576576
Local:           -3.439076
--------------------------
Free energy:   -139.137056
Extrapolated:  -137.848768

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42077    1.44479
  0   358     -0.41041    1.40229
  0   359     -0.38902    1.30897
  0   360     -0.36771    1.20973

  1   357     -0.37043    1.22269
  1   358     -0.34388    1.09348
  1   359     -0.33500    1.04931
  1   360     -0.32028    0.97575


Fermi level: -0.32513

No gap

Forces in eV/Ang:
  0 Pd    0.00536   -0.01123   -0.00940
  1 Pd    0.01385    0.01478    0.00730
  2 Pd   -0.00444    0.03323   -0.00485
  3 Pd   -0.01810   -0.01196    0.02392
  4 Pd    0.02382    0.01015   -0.00388
  5 Pd    0.00830    0.00205    0.01524
  6 Au    0.00221    0.01078    0.01747
  7 Pd    0.00914    0.00137    0.02564
  8 Pd   -0.02227    0.02511    0.00735
  9 Pd   -0.01322    0.00420    0.00896
 10 Pd   -0.01226    0.02374   -0.03271
 11 Pd   -0.00887   -0.01034   -0.03613
 12 Pd    0.02113    0.00423    0.04419
 13 Pd    0.00026   -0.02716    0.03156
 14 Pd    0.01250   -0.00862    0.02153
 15 Pd    0.01627    0.01475    0.01339
 16 Pd   -0.01013    0.01076   -0.01158
 17 Au    0.00640    0.00931   -0.02150
 18 Pd    0.00153    0.01492   -0.01369
 19 Pd   -0.01024    0.02710    0.00223
 20 Pd    0.00807    0.01185    0.00962
 21 Au   -0.01203    0.00807   -0.00720
 22 Pd   -0.01149    0.00987    0.02542
 23 Pd    0.00246    0.02907   -0.00208
 24 Pd   -0.00848    0.00958   -0.00621
 25 Au   -0.00646   -0.01626    0.01006
 26 Pd   -0.01077   -0.02248    0.00827
 27 Au   -0.00036    0.00707    0.00366
 28 Pd    0.00662   -0.02200   -0.00388
 29 Pd    0.00765   -0.02596   -0.00793
 30 Pd    0.01801   -0.02255    0.01846
 31 Au   -0.01147   -0.00865    0.00225
 32 Au   -0.00646   -0.00491   -0.02271
 33 Pd   -0.02543    0.01730   -0.02239
 34 Pd   -0.02121   -0.00588   -0.04853
 35 Pd    0.00093    0.01993   -0.03437
 36 Au    0.00851   -0.02321    0.02858
 37 Pd    0.01616    0.00814    0.03247
 38 Pd    0.02890   -0.02510   -0.00799
 39 Pd    0.01045   -0.03182   -0.00847
 40 Au   -0.00140   -0.00108   -0.01201
 41 Pd   -0.00090   -0.00453   -0.01229
 42 Pd   -0.02786    0.01256    0.01837
 43 Pd   -0.00039   -0.00556   -0.02017
 44 Pd   -0.00044   -0.01964   -0.01276
 45 Pd    0.01342   -0.00248   -0.00156
 46 Pd    0.00484   -0.01227    0.01003
 47 Au   -0.00555   -0.01160    0.00023

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.306914    0.025911   10.093832    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088687    2.156612   10.078052    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590525    4.000008   10.809810    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800875    1.831638   10.834885    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.253574    3.646114   11.537271    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.465909    1.480754   11.568543    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.942718    3.294905   12.480894    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146250    1.118598   12.498127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.716948    2.914418   13.293360    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.925468    0.729116   13.292371    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.378250    2.554622   14.064206    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.583598    0.379369   14.079828    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.086275    2.175836   14.946437    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281677    0.021755   14.950337    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.789029    1.830645   15.739181    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.572694    4.018696   15.740972    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.491185    1.440281   16.521656    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.291691    3.632605   16.518663    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.192866    1.064098   17.480302    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982678    3.261983   17.463926    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.888277    0.736048   18.180419    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665865    2.950568   18.289520    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586895    0.378500   18.921889    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370131    2.557575   18.924271    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.892676    4.350114   10.046674    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.662097    6.609154    9.962414    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.184027    8.451562   10.836049    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.409396    6.195411   10.687341    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.844759    8.104741   11.539486    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.063363    5.882223   11.514119    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.532260    7.738914   12.461820    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.750033    5.516584   12.461269    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.273897    7.326731   13.271978    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506173    5.093822   13.263215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969168    6.982557   14.073220    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.173524    4.761372   14.056763    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.679883    6.598105   14.960292    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.876631    4.367401   14.955633    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375461    6.248150   15.749065    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164959    8.454570   15.748687    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.114207    5.862412   16.538055    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893144    8.070008   16.540602    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.801429    5.504652   17.492766    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591691    7.696675   17.479763    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492941    5.137230   18.188247    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.265096    7.339751   18.199176    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.143337    4.780735   18.948421    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.965078    7.001901   19.056431    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:46:56  -137.928374  -2.98
iter:   2 01:48:02  -137.904173  -3.49  -2.80
iter:   3 01:49:04  -138.005146c -3.86  -2.94
iter:   4 01:50:05  -137.858841c -4.25  -2.64
iter:   5 01:51:07  -137.854313c -5.07  -3.27
iter:   6 01:52:10  -137.853984c -5.21  -3.46
iter:   7 01:53:12  -137.853399c -5.23  -3.59
iter:   8 01:54:14  -137.853308c -5.68  -3.75
iter:   9 01:55:05  -137.853481c -6.05  -3.87
iter:  10 01:55:59  -137.854198c -5.83  -3.89
iter:  11 01:56:51  -137.853064c -6.17  -3.69
iter:  12 01:57:44  -137.853222c -6.52  -4.08c
iter:  13 01:58:38  -137.853091c -6.94  -4.19c
iter:  14 01:59:31  -137.853073c -6.93  -4.27c
iter:  15 02:00:24  -137.853069c -7.00  -4.42c
iter:  16 02:01:25  -137.853039c -7.24  -4.52c
iter:  17 02:02:34  -137.853012c -7.57c -4.47c

Converged after 17 iterations.

Dipole moment: (-158.693120, -1.260847, -0.009255) |e|*Ang

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

Kinetic:       -242.053517
Potential:      +37.707386
External:        +0.000000
XC:             +71.228224
Entropy (-ST):   -2.575208
Local:           -3.447501
--------------------------
Free energy:   -139.140615
Extrapolated:  -137.853012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42209    1.44200
  0   358     -0.41265    1.40323
  0   359     -0.39194    1.31305
  0   360     -0.37010    1.21151

  1   357     -0.37369    1.22859
  1   358     -0.34594    1.09369
  1   359     -0.33619    1.04518
  1   360     -0.32087    0.96859


Fermi level: -0.32715

No gap

Forces in eV/Ang:
  0 Pd   -0.00413    0.00101    0.00536
  1 Pd    0.00533   -0.00009    0.01388
  2 Pd    0.00382   -0.01147    0.00452
  3 Pd    0.00006   -0.00769    0.02687
  4 Pd    0.00241   -0.00256    0.00532
  5 Pd    0.00537    0.00545    0.01878
  6 Au    0.00218   -0.02184    0.01576
  7 Pd    0.00067    0.00311    0.00882
  8 Pd   -0.00360   -0.00503    0.01658
  9 Pd   -0.00882    0.00607    0.01539
 10 Pd   -0.00045   -0.00306   -0.00324
 11 Pd    0.00179   -0.00093   -0.00720
 12 Pd    0.00659   -0.00791    0.00645
 13 Pd   -0.00118    0.01090    0.00116
 14 Pd    0.00829   -0.00714   -0.00395
 15 Pd    0.00947   -0.01103   -0.00324
 16 Pd   -0.00215   -0.00180   -0.00139
 17 Au   -0.00445   -0.01105   -0.00484
 18 Pd   -0.00031    0.00280   -0.02310
 19 Pd   -0.00308    0.00881    0.00148
 20 Pd   -0.00286    0.00517   -0.00399
 21 Au    0.00013   -0.00147   -0.01030
 22 Pd   -0.00027    0.00701   -0.00371
 23 Pd   -0.00123    0.01393   -0.00891
 24 Pd   -0.01273    0.00093   -0.01347
 25 Au   -0.00437    0.00391   -0.00067
 26 Pd    0.00016   -0.00046   -0.00620
 27 Au    0.00513    0.00179   -0.00002
 28 Pd    0.00561   -0.00090    0.00275
 29 Pd   -0.00093   -0.01615   -0.01118
 30 Pd    0.00586    0.00539    0.00756
 31 Au   -0.00096   -0.00355    0.01013
 32 Au   -0.00306    0.01317    0.00671
 33 Pd   -0.01184    0.00085   -0.00741
 34 Pd    0.00445    0.00229   -0.01080
 35 Pd   -0.00402   -0.00634   -0.01008
 36 Au   -0.01413    0.00818   -0.00554
 37 Pd    0.00569   -0.00406    0.01252
 38 Pd    0.01416   -0.00726   -0.01432
 39 Pd    0.00896   -0.00252   -0.00689
 40 Au   -0.00361    0.00682   -0.00725
 41 Pd    0.00398    0.01420   -0.00634
 42 Pd   -0.01073    0.00977    0.01312
 43 Pd    0.00105    0.01045   -0.01441
 44 Pd   -0.00309    0.00424   -0.00654
 45 Pd   -0.00609    0.00747   -0.01350
 46 Pd    0.00438   -0.01396    0.01097
 47 Au    0.00288   -0.00361   -0.00251

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    26.160    26.159   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    118.846   118.846   1.3% ||
Hamiltonian:                                22.746     0.080   0.0% |
 Atomic:                                     8.625     7.693   0.1% |
  XC Correction:                             0.932     0.932   0.0% |
 Calculate atomic Hamiltonians:              9.218     9.218   0.1% |
 Communicate:                                0.057     0.057   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.046     0.046   0.0% |
 XC 3D grid:                                 4.720     4.720   0.1% |
LCAO initialization:                       108.265     0.178   0.0% |
 LCAO eigensolver:                           6.054     0.001   0.0% |
  Calculate projections:                     0.029     0.029   0.0% |
  DenseAtomicCorrection:                     0.023     0.023   0.0% |
  Distribute overlap matrix:                 2.715     2.715   0.0% |
  Orbital Layouts:                           0.279     0.279   0.0% |
  Potential matrix:                          2.962     2.962   0.0% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             100.858   100.858   1.1% |
 Set positions (LCAO WFS):                   1.175     0.611   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.409     0.409   0.0% |
  ST tci:                                    0.123     0.123   0.0% |
  mktci:                                     0.031     0.031   0.0% |
PWDescriptor:                                0.706     0.706   0.0% |
Redistribute:                                0.054     0.054   0.0% |
SCF-cycle:                                8528.389   337.870   3.8% |-|
 Davidson:                                7118.920  1312.707  14.8% |-----|
  Apply H:                                 724.129   710.112   8.0% |--|
   HMM T:                                   14.016    14.016   0.2% |
  Subspace diag:                          1253.812     0.036   0.0% |
   calc_h_matrix:                          939.701   213.497   2.4% ||
    Apply H:                               726.204   710.860   8.0% |--|
     HMM T:                                 15.344    15.344   0.2% |
   diagonalize:                             21.994    21.994   0.2% |
   rotate_psi:                             292.081   292.081   3.3% ||
  calc. matrices:                         2704.484  1253.220  14.2% |-----|
   Apply H:                               1451.264  1423.322  16.1% |-----|
    HMM T:                                  27.943    27.943   0.3% |
  diagonalize:                             601.642   601.642   6.8% |--|
  rotate_psi:                              522.147   522.147   5.9% |-|
 Density:                                  675.317     0.006   0.0% |
  Atomic density matrices:                   1.379     1.379   0.0% |
  Mix:                                     260.384   260.384   2.9% ||
  Multipole moments:                         0.095     0.095   0.0% |
  Pseudo density:                          413.453   413.447   4.7% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              371.178     2.002   0.0% |
  Atomic:                                   53.812    31.943   0.4% |
   XC Correction:                           21.868    21.868   0.2% |
  Calculate atomic Hamiltonians:           211.190   211.190   2.4% ||
  Communicate:                               1.038     1.038   0.0% |
  Poisson:                                   1.108     1.108   0.0% |
  XC 3D grid:                              102.028   102.028   1.2% |
 Orthonormalize:                            25.103     0.003   0.0% |
  calc_s_matrix:                             4.546     4.546   0.1% |
  inverse-cholesky:                          0.363     0.363   0.0% |
  projections:                              13.669    13.669   0.2% |
  rotate_psi_s:                              6.521     6.521   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      44.447    44.447   0.5% |
-------------------------------------------------------------------
Total:                                              8849.614 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 02:02:56 2023
