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

User:   lacmarco@node246.cluster
Date:   Thu Mar 23 00:23:15 2023
Arch:   x86_64
Pid:    53162
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: -10760468.648328

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 224.76 MiB
  Calculator: 689.54 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: 599.24 MiB
      Arrays psit_nG: 274.65 MiB
      Eigensolver: 306.32 MiB
      Projections: 2.85 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: 543
Number of bands in calculation: 432
Number of valence electrons: 713
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  432 bands from LCAO basis set

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Au             Au        
                   Pd             Pd              
             Pd     Pd      Pd     Pd             
              Pd      Au     Au                   
        Au             Pd             Au          
                PPd            PPd                
          Pd             Au             Pd        
                   Pd     Pd      Au              
             Au     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                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 Au     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 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 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 Pd     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 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 Au     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 Au     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Au     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 00:27:29  -176.944849
iter:   2 00:28:58  -165.349026  -1.31  -1.21
iter:   3 00:30:27  -159.703904  -1.54  -1.27
iter:   4 00:31:54  -193.888516  -0.67  -1.31
iter:   5 00:33:21  -149.284602  -0.96  -1.31
iter:   6 00:34:37  -142.581115  -1.72  -1.77
iter:   7 00:35:55  -141.161010  -2.36  -1.78
iter:   8 00:37:14  -138.192395  -1.99  -1.85
iter:   9 00:38:33  -137.591344  -2.39  -1.95
iter:  10 00:39:52  -137.760803  -2.64  -2.04
iter:  11 00:41:11  -137.262568  -2.84  -2.09
iter:  12 00:42:29  -137.197894  -3.39  -2.21
iter:  13 00:43:48  -137.257420c -3.08  -2.28
iter:  14 00:45:06  -137.089484c -3.19  -2.34
iter:  15 00:46:24  -137.127268c -3.57  -2.52
iter:  16 00:47:43  -136.964090c -3.45  -2.50
iter:  17 00:49:01  -136.927780c -3.91  -2.72
iter:  18 00:50:20  -136.925907c -4.09  -2.91
iter:  19 00:51:38  -136.919802c -4.63  -3.02
iter:  20 00:52:56  -136.923082c -4.45  -3.11
iter:  21 00:54:12  -136.917522c -4.78  -3.12
iter:  22 00:55:19  -136.919125c -5.37  -3.27
iter:  23 00:56:27  -136.916396c -5.35  -3.30
iter:  24 00:57:34  -136.916074c -5.30  -3.42
iter:  25 00:58:42  -136.915545c -5.62  -3.59
iter:  26 01:00:06  -136.915415c -6.22  -3.71
iter:  27 01:01:32  -136.915160c -6.11  -3.75
iter:  28 01:03:00  -136.915667c -6.24  -3.79
iter:  29 01:04:27  -136.915060c -6.48  -3.80
iter:  30 01:05:55  -136.915247c -6.44  -3.86
iter:  31 01:07:24  -136.915200c -6.39  -3.96
iter:  32 01:08:52  -136.915309c -6.59  -4.15c
iter:  33 01:10:20  -136.915165c -7.03  -4.16c
iter:  34 01:11:47  -136.915253c -7.35  -4.39c
iter:  35 01:13:15  -136.915108c -7.49c -4.47c

Converged after 35 iterations.

Dipole moment: (-156.443437, 0.855531, -0.055904) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -225.300318
Potential:      +28.398872
External:        +0.000000
XC:             +64.500776
Entropy (-ST):   -2.562307
Local:           -3.233284
--------------------------
Free energy:   -138.196261
Extrapolated:  -136.915108

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36148    1.52580
  0   355     -0.35200    1.49066
  0   356     -0.33723    1.43258
  0   357     -0.29876    1.26430

  1   354     -0.29566    1.24984
  1   355     -0.28560    1.20208
  1   356     -0.26689    1.11092
  1   357     -0.24880    1.02093


Fermi level: -0.24462

No gap

Forces in eV/Ang:
  0 Pd    0.11826   -0.07047    0.45682
  1 Pd    0.16442   -0.14328    0.37733
  2 Pd   -0.01320    0.02605   -0.15711
  3 Pd   -0.12240    0.03931   -0.05439
  4 Au   -0.08584   -0.05975   -0.83979
  5 Pd    0.06943   -0.06547   -0.34781
  6 Pd   -0.07941   -0.15659   -0.15900
  7 Pd   -0.00991   -0.12778   -0.06482
  8 Au    0.08307   -0.22466    0.06642
  9 Pd   -0.18703   -0.08960    0.15098
 10 Pd   -0.02363   -0.26414    0.29314
 11 Pd    0.07414    0.12411    0.22386
 12 Pd   -0.04390   -0.22769   -0.21220
 13 Pd    0.10891    0.40544   -0.31735
 14 Pd    0.08617   -0.01540   -0.15686
 15 Pd   -0.03405   -0.24364    0.19257
 16 Pd    0.05042    0.11880    0.07369
 17 Pd   -0.14980   -0.34978    0.07316
 18 Pd   -0.11334   -0.01866    0.20919
 19 Au    0.13834    0.01349    0.48407
 20 Au   -0.03112   -0.11727    0.42344
 21 Pd    0.27810    0.05514   -0.06282
 22 Pd   -0.02592    0.13402   -0.36434
 23 Pd   -0.16432   -0.02528   -0.40712
 24 Pd    0.02301   -0.15970    0.28475
 25 Pd    0.23027   -0.05588    0.23528
 26 Pd   -0.16196    0.06290    0.07488
 27 Pd   -0.07150    0.16312    0.05654
 28 Au   -0.11783    0.22584   -0.72305
 29 Pd   -0.16405    0.12341   -0.44223
 30 Pd    0.24538    0.22146   -0.19790
 31 Au   -0.09538   -0.03295   -0.36034
 32 Pd    0.03511    0.20419   -0.19114
 33 Pd    0.09870    0.02402   -0.13567
 34 Pd   -0.21317    0.15673    0.27742
 35 Au    0.21452   -0.01263    0.13841
 36 Au   -0.24188    0.03927   -0.11147
 37 Pd   -0.06159   -0.05858    0.06480
 38 Au    0.18756    0.01226    0.04154
 39 Pd    0.02281    0.07522   -0.20895
 40 Pd    0.27100    0.17776    0.09411
 41 Pd   -0.07551   -0.05157    0.01268
 42 Pd    0.01222   -0.10128    0.35754
 43 Au   -0.03333    0.19811    0.94067
 44 Pd   -0.12278   -0.16525    0.05234
 45 Pd    0.07248    0.07951    0.08067
 46 Au   -0.12338    0.11428    0.16684
 47 Pd   -0.01757    0.04206   -0.35654

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.292712   -0.007047   10.045682    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092514    2.184317   10.037733    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586786    4.033454   10.803676    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.780681    1.836135   10.813948    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.272302    3.658433   11.554794    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.492643    1.459217   11.603992    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.965724    3.282309   12.442260    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177488    1.086544   12.451678    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.698820    2.909061   13.284188    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876624    0.723922   13.292645    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380930    2.538672   14.126247    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595521    0.378852   14.119319    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071682    2.175876   14.895100    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291777    0.040544   14.884584    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.801537    1.830664   15.720021    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.584702    4.006485   15.754963    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.490742    1.477644   16.562461    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.265906    3.629430   16.562409    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167145    1.097456   17.395398    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.987499    3.299317   17.422886    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892215    0.721155   18.236210    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.718324    2.937040   18.187584    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585514    0.379843   18.976819    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.366861    2.562557   18.972541    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873559    4.381320   10.028475    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.689471    6.590347   10.023528    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.162283    8.434429   10.826875    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.376142    6.245806   10.825041    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.859475    8.084282   11.566468    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059667    5.875395   11.594550    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588575    7.717403   12.438369    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.759313    5.493318   12.422126    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284397    7.349236   13.258433    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.495570    5.132574   13.263980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.952348    6.978049   14.124675    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.199931    4.762468   14.110774    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.642256    6.599862   14.905172    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.865099    4.391432   14.922800    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.402049    6.230720   15.739860    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180760    8.435661   15.714811    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.103172    5.880829   16.564504    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.863707    8.056541   16.556361    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.770073    5.486485   17.410233    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.560705    7.715068   17.468547    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473422    5.113646   18.199100    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.288134    7.336768   18.201933    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.166141    4.775159   19.029937    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.971908    6.966582   18.977599    ( 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 01:15:25  -146.527525  -1.37
iter:   2 01:16:52  -178.854902  -1.16  -1.79
iter:   3 01:18:19  -142.115383  -1.62  -1.47
iter:   4 01:19:37  -138.350901  -2.26  -2.00
iter:   5 01:20:56  -137.692965  -2.90  -2.33
iter:   6 01:22:14  -137.590806  -3.33  -2.46
iter:   7 01:23:32  -137.565560c -3.02  -2.49
iter:   8 01:24:51  -137.366015c -3.83  -2.46
iter:   9 01:26:10  -137.327538c -3.53  -2.73
iter:  10 01:27:29  -137.321706c -4.02  -2.87
iter:  11 01:28:49  -137.314817c -4.67  -2.98
iter:  12 01:30:09  -137.313727c -4.74  -3.05
iter:  13 01:31:29  -137.316340c -5.07  -3.11
iter:  14 01:32:50  -137.310104c -4.50  -3.13
iter:  15 01:34:14  -137.310212c -4.94  -3.37
iter:  16 01:35:36  -137.310144c -5.46  -3.51
iter:  17 01:36:58  -137.309414c -5.15  -3.62
iter:  18 01:38:21  -137.309932c -5.56  -3.75
iter:  19 01:39:42  -137.309238c -5.97  -3.76
iter:  20 01:41:03  -137.309289c -6.33  -3.80
iter:  21 01:42:24  -137.308985c -6.07  -3.89
iter:  22 01:43:44  -137.308887c -6.30  -4.09c
iter:  23 01:45:04  -137.308872c -6.74  -4.19c
iter:  24 01:46:24  -137.308904c -6.80  -4.29c
iter:  25 01:47:45  -137.309020c -6.97  -4.42c
iter:  26 01:49:05  -137.308927c -7.36  -4.49c
iter:  27 01:50:26  -137.309014c -7.48c -4.48c

Converged after 27 iterations.

Dipole moment: (-158.057483, -0.699166, -0.056563) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -233.316935
Potential:      +35.099114
External:        +0.000000
XC:             +65.440227
Entropy (-ST):   -2.559912
Local:           -3.251463
--------------------------
Free energy:   -138.588970
Extrapolated:  -137.309014

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.36859    1.52430
  0   355     -0.35314    1.46606
  0   356     -0.33827    1.40591
  0   357     -0.30375    1.25252

  1   354     -0.30279    1.24799
  1   355     -0.28958    1.18509
  1   356     -0.27381    1.10798
  1   357     -0.25360    1.00731


Fermi level: -0.25213

No gap

Forces in eV/Ang:
  0 Pd    0.08493   -0.00976    0.13630
  1 Pd    0.11673   -0.14618    0.11447
  2 Pd    0.00182   -0.05746   -0.08484
  3 Pd   -0.01318    0.02819   -0.00606
  4 Au   -0.07217    0.02244   -0.32477
  5 Pd   -0.02097    0.03394   -0.18155
  6 Pd   -0.09521   -0.00125    0.06101
  7 Pd   -0.06307    0.13953    0.00111
  8 Au    0.05000    0.00526   -0.10257
  9 Pd    0.04430   -0.04908   -0.03606
 10 Pd    0.05069    0.07727   -0.12720
 11 Pd    0.00587   -0.08675   -0.06144
 12 Pd    0.04787    0.01891    0.04554
 13 Pd   -0.02475   -0.08284    0.07879
 14 Pd   -0.09674   -0.04410    0.12066
 15 Pd   -0.03322    0.07477   -0.01811
 16 Pd    0.00590   -0.15362   -0.04263
 17 Pd    0.14388   -0.04351    0.01277
 18 Pd    0.07325   -0.05189    0.09660
 19 Au    0.03182   -0.08502    0.23066
 20 Au   -0.06913    0.06923    0.14840
 21 Pd    0.02239   -0.02575   -0.00364
 22 Pd   -0.09328    0.14115   -0.12202
 23 Pd   -0.06565   -0.01324   -0.13234
 24 Pd   -0.00925   -0.12928    0.05281
 25 Pd    0.17671   -0.02516    0.04962
 26 Pd   -0.03208    0.03044   -0.00693
 27 Pd    0.00187    0.02030   -0.01302
 28 Au   -0.04437    0.08354   -0.27303
 29 Pd   -0.10502    0.05401   -0.19431
 30 Pd   -0.11473    0.04862    0.09060
 31 Au   -0.12335    0.10252    0.08242
 32 Pd    0.02379   -0.04865   -0.02871
 33 Pd    0.08791   -0.06864   -0.00223
 34 Pd   -0.00787    0.08089   -0.15904
 35 Au   -0.01196   -0.10532   -0.15174
 36 Au    0.11945    0.03340    0.07834
 37 Pd    0.02329   -0.07833    0.02168
 38 Au   -0.14849    0.10975    0.05708
 39 Pd   -0.04026    0.10057    0.08007
 40 Pd    0.05992   -0.07322    0.09510
 41 Pd    0.05969    0.04963   -0.00657
 42 Pd    0.10788   -0.00359    0.17630
 43 Au    0.08505   -0.07869    0.31338
 44 Pd   -0.02702    0.02606    0.01026
 45 Pd   -0.00493    0.02738    0.01584
 46 Au   -0.12798    0.07913    0.03847
 47 Pd    0.02178    0.00212   -0.12984

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305838   -0.009846   10.072807    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.110597    2.163093   10.060370    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.586710    4.026980   10.789679    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.776283    1.840493   10.811968    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.261481    3.659836   11.495805    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491640    1.461904   11.573778    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952216    3.278601   12.446153    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.169508    1.100799   12.450343    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.706853    2.904610   13.273085    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877827    0.715855   13.291638    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386626    2.542177   14.117261    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597925    0.371003   14.116845    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076571    2.173034   14.895883    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291206    0.039560   14.887069    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.791598    1.824892   15.731297    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579845    4.010150   15.757107    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.492612    1.461453   16.558892    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.280197    3.616142   16.565640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.173579    1.090652   17.412022    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994551    3.289170   17.462232    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.883009    0.727005   18.264065    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727388    2.935125   18.185711    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.573458    0.400239   18.953549    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.355060    2.560356   18.947030    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872944    4.361801   10.041430    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.716424    6.585985   10.034969    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154663    8.439600   10.827722    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.374749    6.252004   10.824723    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.851346    8.099679   11.516491    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.043032    5.884837   11.560624    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.580037    7.728406   12.445018    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.741983    5.505175   12.424082    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288119    7.347888   13.250565    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508618    5.124679   13.260627    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.946542    6.991551   14.111417    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.203329    4.749232   14.095259    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.651453    6.604860   14.912274    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.866565    4.380473   14.926936    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.388049    6.244493   15.747820    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.176327    8.449733   15.719914    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.116690    5.875861   16.578332    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.869332    8.061472   16.555841    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.783615    5.483745   17.440024    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.570406    7.709889   17.528425    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.467314    5.113101   18.201549    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289173    7.341939   18.205711    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.147606    4.787481   19.038453    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.974188    6.967797   18.953544    ( 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 01:52:25  -140.382341  -1.84
iter:   2 01:53:46  -141.407174  -1.91  -2.01
iter:   3 01:55:07  -140.691126  -2.28  -2.05
iter:   4 01:56:27  -137.601538  -2.96  -2.02
iter:   5 01:57:47  -137.491556  -3.63  -2.67
iter:   6 01:59:07  -137.453409c -3.79  -2.78
iter:   7 02:00:22  -137.468145c -4.16  -2.91
iter:   8 02:01:30  -137.437795c -4.29  -2.92
iter:   9 02:02:39  -137.434402c -4.46  -3.13
iter:  10 02:03:47  -137.433894c -5.04  -3.28
iter:  11 02:04:56  -137.433511c -4.88  -3.36
iter:  12 02:06:24  -137.433192c -5.28  -3.58
iter:  13 02:07:54  -137.434029c -5.65  -3.63
iter:  14 02:09:30  -137.432938c -5.97  -3.66
iter:  15 02:11:00  -137.432602c -5.74  -3.80
iter:  16 02:12:30  -137.432780c -6.11  -3.99
iter:  17 02:14:04  -137.432454c -6.30  -3.99
iter:  18 02:15:37  -137.432498c -6.65  -4.12c
iter:  19 02:17:10  -137.432417c -6.69  -4.20c
iter:  20 02:18:44  -137.432412c -7.08  -4.34c
iter:  21 02:20:17  -137.432372c -7.03  -4.42c
iter:  22 02:21:50  -137.432470c -7.36  -4.41c
iter:  23 02:23:24  -137.432377c -7.44c -4.51c

Converged after 23 iterations.

Dipole moment: (-156.489576, -0.206248, -0.057005) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -236.552047
Potential:      +37.629343
External:        +0.000000
XC:             +65.998423
Entropy (-ST):   -2.553922
Local:           -3.231136
--------------------------
Free energy:   -138.709338
Extrapolated:  -137.432377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.37966    1.52882
  0   355     -0.35917    1.45107
  0   356     -0.34245    1.38206
  0   357     -0.31144    1.24245

  1   354     -0.31112    1.24098
  1   355     -0.29782    1.17740
  1   356     -0.28284    1.10404
  1   357     -0.26187    0.99953


Fermi level: -0.26196

No gap

Forces in eV/Ang:
  0 Pd    0.03350    0.00117   -0.00312
  1 Pd    0.05836   -0.08101   -0.03779
  2 Pd   -0.05655    0.00565   -0.02533
  3 Pd    0.03228    0.02241   -0.00101
  4 Au   -0.00682    0.03884   -0.17573
  5 Pd   -0.04191    0.03058   -0.09077
  6 Pd   -0.01196    0.05720    0.08204
  7 Pd   -0.05768    0.07862    0.11695
  8 Au   -0.01160    0.03202   -0.02153
  9 Pd    0.05304    0.03146   -0.04456
 10 Pd    0.00818    0.04346   -0.10355
 11 Pd   -0.02788   -0.00366   -0.11344
 12 Pd    0.01835    0.03618    0.09822
 13 Pd   -0.01393   -0.04870    0.09907
 14 Pd   -0.01186   -0.00528    0.04800
 15 Pd    0.03164    0.00782   -0.05531
 16 Pd    0.04483   -0.07611   -0.15390
 17 Pd    0.09885    0.07184   -0.06831
 18 Pd    0.03066   -0.02966    0.04186
 19 Au   -0.01460    0.03537    0.13015
 20 Au   -0.04198    0.01964    0.09682
 21 Pd   -0.04858    0.00066   -0.00785
 22 Pd   -0.09061    0.07594    0.02157
 23 Pd    0.00327    0.00607   -0.02099
 24 Pd   -0.00006   -0.04825    0.02253
 25 Pd    0.08392   -0.03451    0.02874
 26 Pd    0.02371   -0.00944   -0.01224
 27 Pd   -0.00832   -0.02303   -0.01150
 28 Au    0.02047   -0.02545   -0.14087
 29 Pd   -0.01586   -0.00565   -0.09179
 30 Pd   -0.11223   -0.02390    0.12061
 31 Au   -0.05021    0.06105    0.09614
 32 Pd   -0.03485   -0.04748    0.06238
 33 Pd   -0.01171   -0.01842   -0.01464
 34 Pd    0.02366   -0.04355   -0.07980
 35 Au   -0.04415    0.05701   -0.03952
 36 Au    0.00405   -0.03199    0.09639
 37 Pd    0.02262    0.01026    0.05854
 38 Au    0.05612   -0.02360    0.00474
 39 Pd    0.00274   -0.03972    0.08973
 40 Pd   -0.03100   -0.10217   -0.10362
 41 Pd    0.03530   -0.01482   -0.05205
 42 Pd    0.03931    0.00397    0.03780
 43 Au    0.01453   -0.05049    0.15629
 44 Pd    0.04110    0.01115    0.01539
 45 Pd    0.03023   -0.00520    0.02475
 46 Au   -0.08835    0.03417    0.01083
 47 Pd    0.01930    0.02103    0.00515

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.317332   -0.011619   10.088347    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128294    2.141068   10.067977    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.577975    4.025735   10.778596    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.777944    1.846013   10.810378    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.255294    3.665464   11.436416    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485822    1.466694   11.544295    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944327    3.283847   12.457971    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.157679    1.116388   12.466670    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.709177    2.904906   13.266513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883898    0.716433   13.286460    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389697    2.546685   14.101994    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.595564    0.369088   14.101647    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080616    2.174524   14.908297    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290279    0.037011   14.898908    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.787177    1.821733   15.740775    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.582363    4.009597   15.752019    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500726    1.445401   16.535259    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298573    3.617537   16.557473    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179176    1.083382   17.427250    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.996759    3.290872   17.502826    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.872819    0.730670   18.294541    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.727004    2.935210   18.183021    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554921    0.421070   18.943422    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349026    2.560124   18.929091    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872997    4.345152   10.053328    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742149    6.578425   10.046605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153317    8.440919   10.827148    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372057    6.252934   10.823590    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.849883    8.104498   11.467238    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032300    5.889102   11.528389    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.563021    7.731754   12.463197    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.726680    5.518422   12.434731    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.284702    7.342819   13.254590    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.513007    5.119241   13.255427    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.945215    6.992045   14.097933    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.200677    4.752709   14.085234    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.652431    6.602408   14.928070    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.869745    4.377160   14.938153    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393660    6.246257   15.752054    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.175368    8.449978   15.732710    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.120542    5.860839   16.569080    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875809    8.060428   16.547950    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.794788    5.482024   17.461475    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575816    7.702850   17.586499    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.469659    5.112470   18.205460    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295051    7.344110   18.211894    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.125737    4.798724   19.045414    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.977733    6.971966   18.940742    ( 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 02:25:37  -138.729736  -2.06
iter:   2 02:26:58  -144.954485  -2.04  -2.19
iter:   3 02:28:21  -138.419558  -2.40  -1.88
iter:   4 02:29:43  -137.573911  -3.16  -2.34
iter:   5 02:31:06  -137.530483  -3.65  -2.82
iter:   6 02:32:29  -137.509666c -4.22  -2.89
iter:   7 02:33:51  -137.502621c -4.42  -3.10
iter:   8 02:35:14  -137.501112c -4.57  -3.22
iter:   9 02:36:37  -137.500635c -4.97  -3.34
iter:  10 02:38:00  -137.501604c -5.24  -3.40
iter:  11 02:39:23  -137.499509c -5.40  -3.43
iter:  12 02:40:47  -137.499529c -5.24  -3.62
iter:  13 02:42:00  -137.499153c -5.92  -3.67
iter:  14 02:43:10  -137.498936c -6.15  -3.85
iter:  15 02:44:21  -137.498703c -6.00  -3.92
iter:  16 02:45:31  -137.498921c -6.38  -3.97
iter:  17 02:46:47  -137.498664c -6.53  -4.10c
iter:  18 02:48:20  -137.498700c -7.01  -4.24c
iter:  19 02:49:53  -137.498771c -6.95  -4.27c
iter:  20 02:51:25  -137.498746c -7.13  -4.41c
iter:  21 02:52:58  -137.498752c -7.33  -4.52c
iter:  22 02:54:32  -137.498836c -7.53c -4.59c

Converged after 22 iterations.

Dipole moment: (-156.015990, 0.172099, -0.053685) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -240.189610
Potential:      +40.517090
External:        +0.000000
XC:             +66.664346
Entropy (-ST):   -2.543808
Local:           -3.218758
--------------------------
Free energy:   -138.770740
Extrapolated:  -137.498836

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39052    1.52601
  0   355     -0.37098    1.45175
  0   356     -0.34907    1.36042
  0   357     -0.32134    1.23430

  1   354     -0.32149    1.23502
  1   355     -0.31002    1.18013
  1   356     -0.29248    1.09416
  1   357     -0.27050    0.98450


Fermi level: -0.27360

No gap

Forces in eV/Ang:
  0 Pd   -0.00321    0.00295   -0.00713
  1 Pd    0.00365   -0.01967   -0.05368
  2 Pd   -0.05245    0.02303    0.00887
  3 Pd    0.03654   -0.00805   -0.00601
  4 Au    0.04762   -0.00484   -0.05931
  5 Pd   -0.01125    0.01953   -0.05169
  6 Pd   -0.00667    0.04027    0.04001
  7 Pd   -0.01357    0.00230    0.06390
  8 Au   -0.04169    0.05538    0.01065
  9 Pd   -0.00328    0.01411   -0.02036
 10 Pd    0.00261    0.02706   -0.08818
 11 Pd   -0.03807    0.00370   -0.11070
 12 Pd    0.01567    0.02433    0.08720
 13 Pd    0.00021   -0.04697    0.07951
 14 Pd    0.00844    0.00192    0.02774
 15 Pd    0.07029   -0.02232   -0.02631
 16 Pd    0.04470    0.00101   -0.06675
 17 Pd    0.01555    0.02762   -0.04059
 18 Pd   -0.01429    0.00594    0.02273
 19 Au   -0.03131    0.05237    0.05767
 20 Au   -0.02222    0.01432    0.02521
 21 Pd   -0.03213    0.01306   -0.03530
 22 Pd   -0.03382    0.02891    0.03087
 23 Pd    0.01975   -0.00625   -0.02886
 24 Pd   -0.00774    0.01562    0.00123
 25 Pd    0.00457   -0.02167   -0.00350
 26 Pd    0.02245   -0.03183    0.03204
 27 Pd    0.00220   -0.00264    0.00417
 28 Au    0.03269   -0.06247   -0.05304
 29 Pd    0.02288   -0.02491   -0.03204
 30 Pd   -0.02729   -0.01374    0.05481
 31 Au   -0.00180   -0.00197    0.03449
 32 Pd   -0.04156    0.03719    0.02358
 33 Pd   -0.05997    0.00954   -0.03733
 34 Pd    0.00989   -0.01606   -0.05283
 35 Au   -0.01789    0.02865   -0.08711
 36 Au    0.02498   -0.02348    0.09625
 37 Pd    0.00707    0.00132    0.05833
 38 Au   -0.00316   -0.03030    0.02588
 39 Pd    0.05412   -0.04680    0.03625
 40 Pd    0.00103   -0.03657   -0.04614
 41 Pd   -0.01130   -0.02025   -0.01562
 42 Pd   -0.00318    0.00919   -0.01178
 43 Au   -0.02405   -0.00310    0.03954
 44 Pd    0.03157   -0.00972   -0.01345
 45 Pd    0.02971   -0.02181    0.02386
 46 Au   -0.01120    0.01284   -0.00063
 47 Pd    0.00634    0.00149    0.01532

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.322928   -0.012448   10.098289    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.137797    2.127380   10.067339    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567273    4.027918   10.773686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.782808    1.847296   10.808428    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.258616    3.666365   11.396397    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.482496    1.471297   11.521128    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.938362    3.290314   12.467612    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150721    1.123224   12.480804    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.705149    2.911842   13.264604    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884618    0.717036   13.282250    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391873    2.551693   14.083609    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.589724    0.368265   14.080642    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084869    2.177294   14.924629    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.290386    0.030520   14.913749    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.785836    1.820056   15.749106    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592955    4.005632   15.747627    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510510    1.438574   16.517746    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.308181    3.618509   16.549678    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179253    1.080928   17.438899    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.994353    3.297759   17.532284    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.864714    0.734468   18.313831    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.724624    2.937144   18.176224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542119    0.435650   18.939753    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.347617    2.558617   18.913384    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871811    4.338696   10.060375    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.755928    6.571901   10.052387    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154419    8.437544   10.832359    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.371076    6.254521   10.824076    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.852620    8.099840   11.433168    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.029172    5.888630   11.506421    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553373    7.733398   12.477292    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.718572    5.523891   12.442029    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.278081    7.347658   13.257282    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.507690    5.117867   13.247032    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.944491    6.992656   14.084719    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.198598    4.755833   14.066808    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.657143    6.599086   14.948272    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871766    4.374287   14.951390    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.393199    6.244506   15.758804    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182753    8.445551   15.742061    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.125237    5.850681   16.562004    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.876621    8.057635   16.543193    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.799933    5.482054   17.472486    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.575218    7.700233   17.623652    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.473665    5.110024   18.205168    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301821    7.342594   18.218353    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.113938    4.806563   19.049489    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980066    6.973796   18.933795    ( 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 02:56:48  -138.085018  -2.31
iter:   2 02:58:22  -139.735264  -2.46  -2.36
iter:   3 02:59:56  -138.347015  -2.77  -2.14
iter:   4 03:01:30  -137.560657  -3.46  -2.33
iter:   5 03:03:04  -137.532403  -4.18  -2.95
iter:   6 03:04:38  -137.524808c -4.50  -3.11
iter:   7 03:06:10  -137.521819c -4.63  -3.22
iter:   8 03:07:43  -137.520215c -4.89  -3.37
iter:   9 03:09:15  -137.521323c -5.34  -3.50
iter:  10 03:10:43  -137.521137c -5.40  -3.53
iter:  11 03:11:58  -137.519968c -5.37  -3.46
iter:  12 03:13:19  -137.519583c -5.91  -3.81
iter:  13 03:14:41  -137.519571c -6.23  -3.93
iter:  14 03:16:04  -137.519285c -6.13  -3.99
iter:  15 03:17:26  -137.519410c -6.54  -4.17c
iter:  16 03:18:48  -137.519318c -6.70  -4.27c
iter:  17 03:20:10  -137.519493c -6.99  -4.33c
iter:  18 03:21:31  -137.519374c -7.30  -4.28c
iter:  19 03:22:54  -137.519393c -7.36  -4.44c
iter:  20 03:24:17  -137.519368c -7.38  -4.53c
iter:  21 03:25:36  -137.519380c -7.53c -4.62c

Converged after 21 iterations.

Dipole moment: (-155.467108, 0.619199, -0.053729) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.451675
Potential:      +42.327118
External:        +0.000000
XC:             +67.091448
Entropy (-ST):   -2.535940
Local:           -3.218301
--------------------------
Free energy:   -138.787350
Extrapolated:  -137.519380

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39722    1.52306
  0   355     -0.37908    1.45410
  0   356     -0.35276    1.34367
  0   357     -0.32836    1.23194

  1   354     -0.32870    1.23356
  1   355     -0.31767    1.18078
  1   356     -0.29835    1.08601
  1   357     -0.27581    0.97349


Fermi level: -0.28111

No gap

Forces in eV/Ang:
  0 Pd   -0.02025   -0.00021   -0.00058
  1 Pd   -0.00969    0.00945   -0.01925
  2 Pd    0.00917    0.01109    0.03043
  3 Pd    0.00337   -0.02536    0.01332
  4 Au    0.01858   -0.01941    0.01442
  5 Pd    0.00704    0.00948    0.01350
  6 Pd    0.01557   -0.02687   -0.01617
  7 Pd    0.02175   -0.02022    0.00243
  8 Au   -0.04056    0.01058    0.02925
  9 Pd   -0.01920    0.02521    0.01544
 10 Pd   -0.00308   -0.00857   -0.03642
 11 Pd   -0.01635    0.01068   -0.02521
 12 Pd   -0.00526   -0.00201    0.03476
 13 Pd    0.00839   -0.00011    0.03108
 14 Pd    0.02967   -0.00069   -0.00561
 15 Pd    0.04335   -0.03100   -0.01622
 16 Pd   -0.01099    0.01462   -0.00816
 17 Pd   -0.01301    0.01672   -0.03546
 18 Pd   -0.00747    0.00251   -0.00560
 19 Au   -0.02962    0.02395    0.00856
 20 Au   -0.01135    0.01195   -0.02047
 21 Pd   -0.00540    0.01139   -0.03531
 22 Pd    0.00692   -0.00677    0.00906
 23 Pd    0.01557   -0.00152   -0.00366
 24 Pd   -0.01710    0.03729   -0.01476
 25 Pd   -0.04026   -0.00033   -0.01826
 26 Pd    0.01450   -0.01625    0.03522
 27 Pd    0.01104   -0.00290    0.02046
 28 Au    0.02883   -0.04603    0.01219
 29 Pd    0.03306   -0.01911    0.02942
 30 Pd    0.01685   -0.01016   -0.00324
 31 Au    0.01897   -0.00618    0.02422
 32 Pd   -0.02437    0.01897    0.03258
 33 Pd   -0.03048    0.03555   -0.01156
 34 Pd    0.01166   -0.00884   -0.00759
 35 Au   -0.03495    0.03732   -0.02863
 36 Au   -0.01582    0.00008    0.02142
 37 Pd   -0.00122    0.00840    0.03066
 38 Au    0.03591   -0.02964   -0.00615
 39 Pd    0.03101   -0.03407   -0.00349
 40 Pd   -0.01701    0.01006   -0.02563
 41 Pd   -0.00717    0.01473    0.00027
 42 Pd   -0.01319    0.00316   -0.03705
 43 Au   -0.02770    0.02840   -0.01893
 44 Pd    0.00470   -0.01286   -0.01484
 45 Pd   -0.00045   -0.00615   -0.00228
 46 Au    0.03101   -0.01385    0.00037
 47 Pd    0.00168    0.00010    0.02417

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320781   -0.012365   10.097785    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.136693    2.128291   10.064715    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.567884    4.029077   10.776933    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.783537    1.844632   10.809770    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.260906    3.664408   11.398342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483071    1.472493   11.522401    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939824    3.288064   12.466479    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152818    1.121454   12.481410    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.700733    2.913637   13.267395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882875    0.719631   13.283447    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.391694    2.551479   14.078810    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587729    0.369042   14.077000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.084586    2.177571   14.929006    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.291064    0.029495   14.917895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.788607    1.819960   15.749110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.597818    4.002794   15.745614    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509641    1.439795   16.516552    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307237    3.620647   16.545874    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.178590    1.081241   17.438320    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.991018    3.300354   17.533062    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.863409    0.736028   18.311441    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.723575    2.938272   18.172485    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542607    0.435107   18.941166    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349450    2.558405   18.913141    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869987    4.342672   10.058552    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.751734    6.571795   10.050221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.156174    8.435628   10.836077    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.372323    6.254077   10.826082    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.855822    8.094587   11.434787    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.032755    5.886440   11.509571    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554550    7.732102   12.477589    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.720489    5.523330   12.445158    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.275360    7.349637   13.260796    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.504161    5.121389   13.245766    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.945964    6.991671   14.083016    ( 0.0000,  0.0000,  0.0000)
  35 Au     7.194744    4.759491   14.062798    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.656336    6.598972   14.951324    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871777    4.375049   14.954771    ( 0.0000,  0.0000,  0.0000)
  38 Au     5.396074    6.241520   15.758457    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.186223    8.441912   15.742243    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.123361    5.851240   16.559344    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.875925    8.059123   16.543186    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.798665    5.482576   17.468407    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.572401    7.702751   17.620968    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.474433    5.108902   18.203471    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.301855    7.341736   18.218192    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.117101    4.805192   19.049328    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.980304    6.973709   18.936592    ( 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 03:27:09  -137.559306  -3.48
iter:   2 03:28:14  -137.835597  -3.60  -2.95
iter:   3 03:29:18  -137.571898c -3.84  -2.50
iter:   4 03:30:23  -137.524998c -4.68  -2.88
iter:   5 03:31:29  -137.523700c -5.52  -3.52
iter:   6 03:32:34  -137.523496c -5.57  -3.68
iter:   7 03:33:53  -137.523536c -5.79  -3.84
iter:   8 03:35:10  -137.523754c -6.05  -3.98
iter:   9 03:36:28  -137.523740c -6.30  -4.08c
iter:  10 03:37:45  -137.523823c -6.57  -3.89
iter:  11 03:39:04  -137.523644c -6.57  -4.19c
iter:  12 03:40:21  -137.523579c -6.75  -4.39c
iter:  13 03:41:39  -137.523534c -7.31  -4.52c
iter:  14 03:42:55  -137.523524c -7.46c -4.58c

Converged after 14 iterations.

Dipole moment: (-155.565866, 0.708367, -0.053955) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10760468.648328)

Kinetic:       -242.556526
Potential:      +42.430477
External:        +0.000000
XC:             +67.079035
Entropy (-ST):   -2.536533
Local:           -3.208243
--------------------------
Free energy:   -138.791791
Extrapolated:  -137.523524

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39659    1.52257
  0   355     -0.37955    1.45792
  0   356     -0.35235    1.34405
  0   357     -0.32827    1.23390

  1   354     -0.32824    1.23375
  1   355     -0.31725    1.18119
  1   356     -0.29795    1.08648
  1   357     -0.27556    0.97474


Fermi level: -0.28061

No gap

Forces in eV/Ang:
  0 Pd   -0.00310   -0.00455    0.00332
  1 Pd    0.00535   -0.01034   -0.01061
  2 Pd   -0.00157    0.00385    0.01719
  3 Pd    0.00041   -0.01236    0.00666
  4 Au    0.00462   -0.00799    0.00996
  5 Pd   -0.00534    0.00123    0.00984
  6 Pd   -0.00084   -0.00926   -0.00031
  7 Pd    0.00969   -0.01119    0.00147
  8 Au   -0.01046    0.00026    0.00923
  9 Pd   -0.00644   -0.00277    0.01374
 10 Pd    0.00195   -0.01299   -0.02328
 11 Pd    0.00304   -0.00109   -0.01183
 12 Pd   -0.00328    0.00839    0.00649
 13 Pd   -0.00215    0.00407    0.01033
 14 Pd    0.00019    0.00132    0.00005
 15 Pd    0.01540   -0.00573   -0.01536
 16 Pd   -0.00055    0.00592   -0.00479
 17 Pd   -0.00423   -0.00593   -0.01766
 18 Pd   -0.00630   -0.00284   -0.00380
 19 Au   -0.00498    0.00396   -0.00020
 20 Au    0.00363    0.00174   -0.01484
 21 Pd    0.00240    0.00268   -0.01605
 22 Pd   -0.00773    0.00956    0.00384
 23 Pd    0.00149    0.00238   -0.00814
 24 Pd    0.00016    0.01061    0.00148
 25 Pd   -0.00599   -0.01046   -0.01055
 26 Pd    0.00325   -0.00374    0.01871
 27 Pd    0.00367    0.00263    0.00461
 28 Au    0.00537   -0.00163    0.01241
 29 Pd    0.00841   -0.00577    0.01417
 30 Pd    0.00893    0.00557    0.00195
 31 Au    0.01199   -0.01636    0.00635
 32 Pd   -0.00548    0.01955    0.01321
 33 Pd   -0.01781    0.01112   -0.00263
 34 Pd    0.00453    0.00618   -0.00194
 35 Au    0.00766   -0.01002   -0.02101
 36 Au    0.00276    0.01265    0.00752
 37 Pd   -0.02345   -0.00408    0.01236
 38 Au   -0.00108    0.00093    0.00460
 39 Pd    0.01017   -0.00478   -0.00360
 40 Pd    0.00165    0.01361   -0.00475
 41 Pd   -0.00949    0.01028    0.00765
 42 Pd   -0.00259    0.00099   -0.01249
 43 Au    0.00107    0.00289   -0.01622
 44 Pd    0.00045    0.00242   -0.00680
 45 Pd   -0.00827   -0.00497   -0.00208
 46 Au    0.00744   -0.00252    0.00507
 47 Pd    0.00037    0.00744    0.00139

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    31.886    31.886   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    145.110   145.110   1.2% |
Hamiltonian:                                20.628     0.116   0.0% |
 Atomic:                                     2.368     0.645   0.0% |
  XC Correction:                             1.724     1.724   0.0% |
 Calculate atomic Hamiltonians:             12.026    12.026   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.060     0.060   0.0% |
 XC 3D grid:                                 6.055     6.055   0.1% |
LCAO initialization:                       147.919     0.500   0.0% |
 LCAO eigensolver:                           9.793     0.004   0.0% |
  Calculate projections:                     0.100     0.100   0.0% |
  DenseAtomicCorrection:                     0.073     0.073   0.0% |
  Distribute overlap matrix:                 0.018     0.018   0.0% |
  Orbital Layouts:                           0.992     0.992   0.0% |
  Potential matrix:                          8.535     8.535   0.1% |
  Sum over cells:                            0.070     0.070   0.0% |
 LCAO to grid:                             135.707   135.707   1.1% |
 Set positions (LCAO WFS):                   1.919     0.413   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.061     1.061   0.0% |
  ST tci:                                    0.353     0.353   0.0% |
  mktci:                                     0.088     0.088   0.0% |
PWDescriptor:                                1.067     1.067   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               11598.504   247.367   2.1% ||
 Davidson:                                9987.745  1976.403  16.5% |------|
  Apply H:                                 945.511   929.584   7.7% |--|
   HMM T:                                   15.927    15.927   0.1% |
  Subspace diag:                          1670.197     0.041   0.0% |
   calc_h_matrix:                         1204.382   278.336   2.3% ||
    Apply H:                               926.046   909.950   7.6% |--|
     HMM T:                                 16.096    16.096   0.1% |
   diagonalize:                             38.367    38.367   0.3% |
   rotate_psi:                             427.407   427.407   3.6% ||
  calc. matrices:                         3643.677  1766.488  14.7% |-----|
   Apply H:                               1877.189  1845.756  15.4% |-----|
    HMM T:                                  31.433    31.433   0.3% |
  diagonalize:                             940.148   940.148   7.8% |--|
  rotate_psi:                              811.810   811.810   6.8% |--|
 Density:                                  844.107     0.008   0.0% |
  Atomic density matrices:                   2.392     2.392   0.0% |
  Mix:                                     336.862   336.862   2.8% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          504.686   504.678   4.2% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              481.746     2.406   0.0% |
  Atomic:                                   68.474    29.112   0.2% |
   XC Correction:                           39.362    39.362   0.3% |
  Calculate atomic Hamiltonians:           272.500   272.500   2.3% ||
  Communicate:                               0.362     0.362   0.0% |
  Poisson:                                   1.197     1.197   0.0% |
  XC 3D grid:                              136.807   136.807   1.1% |
 Orthonormalize:                            37.539     0.003   0.0% |
  calc_s_matrix:                             6.204     6.204   0.1% |
  inverse-cholesky:                          0.638     0.638   0.0% |
  projections:                              21.256    21.256   0.2% |
  rotate_psi_s:                              9.438     9.438   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      58.061    58.061   0.5% |
-------------------------------------------------------------------
Total:                                             12003.221 100.0%

Memory usage: 1.31 GiB
Date: Thu Mar 23 03:43:18 2023
