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

User:   lacmarco@node493.cluster
Date:   Thu Mar 23 02:52:49 2023
Arch:   x86_64
Pid:    19448
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: 224.41 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             Pd        
                   Au             Au              
             Pd     Au      Pd     Pd             
              Pd      Pd     Pd                   
        Au             Au             Au          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Pd                   
        Pd             Pd             Pd          
                PAu    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 Au     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 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 Au     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 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 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 Au     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 Pd    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 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 02:57:03  -178.066516
iter:   2 02:58:34  -167.350036  -1.28  -1.20
iter:   3 03:00:03  -171.149851  -1.55  -1.26
iter:   4 03:01:34  -170.270554  -1.26  -1.25
iter:   5 03:03:03  -154.448779  -0.71  -1.29
iter:   6 03:04:38  -147.515020  -1.44  -1.61
iter:   7 03:06:12  -141.209680  -1.83  -1.76
iter:   8 03:07:44  -139.164293  -2.03  -1.82
iter:   9 03:09:16  -138.447176  -2.25  -1.93
iter:  10 03:10:43  -138.173110  -2.54  -2.03
iter:  11 03:12:06  -137.784503  -3.05  -2.11
iter:  12 03:13:28  -137.721168  -3.20  -2.18
iter:  13 03:14:50  -137.538082c -2.97  -2.25
iter:  14 03:16:12  -137.401880c -3.01  -2.34
iter:  15 03:17:34  -137.351759c -3.40  -2.50
iter:  16 03:18:56  -137.416657c -3.74  -2.64
iter:  17 03:20:18  -137.315813c -3.92  -2.61
iter:  18 03:21:39  -137.305234c -3.88  -2.79
iter:  19 03:23:02  -137.306848c -4.44  -2.93
iter:  20 03:24:23  -137.301292c -4.55  -2.92
iter:  21 03:25:45  -137.301189c -4.83  -3.01
iter:  22 03:27:18  -137.301045c -5.15  -3.06
iter:  23 03:28:50  -137.299722c -4.69  -3.16
iter:  24 03:30:20  -137.301279c -5.40  -3.40
iter:  25 03:31:49  -137.299459c -5.45  -3.47
iter:  26 03:33:19  -137.298331c -5.51  -3.50
iter:  27 03:34:50  -137.298194c -5.94  -3.85
iter:  28 03:36:20  -137.297913c -6.09  -4.02c
iter:  29 03:37:51  -137.297948c -6.40  -4.11c
iter:  30 03:39:22  -137.297872c -6.96  -4.17c
iter:  31 03:40:54  -137.298012c -7.39  -4.20c
iter:  32 03:42:25  -137.298095c -6.80  -4.20c
iter:  33 03:43:55  -137.298122c -7.25  -4.32c
iter:  34 03:45:25  -137.298122c -7.72c -4.44c

Converged after 34 iterations.

Dipole moment: (-157.046561, 0.569738, -0.103344) |e|*Ang

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

Kinetic:       -232.358984
Potential:      +33.509849
External:        +0.000000
XC:             +66.028150
Entropy (-ST):   -2.555534
Local:           -3.199370
--------------------------
Free energy:   -138.575889
Extrapolated:  -137.298122

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.38602    1.54911
  0   355     -0.37383    1.50510
  0   356     -0.35386    1.42707
  0   357     -0.32649    1.30899

  1   354     -0.32489    1.30176
  1   355     -0.29526    1.16184
  1   356     -0.27929    1.08327
  1   357     -0.26710    1.02248


Fermi level: -0.26260

No gap

Forces in eV/Ang:
  0 Pd    0.17669   -0.08873    0.33079
  1 Pd    0.11532   -0.04865    0.51023
  2 Pd   -0.06717    0.16113    0.10462
  3 Pd   -0.24411    0.20207    0.00100
  4 Pd    0.06677    0.12641   -0.24532
  5 Au    0.18444    0.28726   -0.82447
  6 Pd   -0.05318    0.04103   -0.06729
  7 Pd    0.08374    0.19464   -0.07149
  8 Pd   -0.11392    0.20829    0.06234
  9 Pd   -0.17965    0.22453    0.07256
 10 Pd    0.15150    0.22885    0.21664
 11 Au    0.00505    0.31412    0.23692
 12 Pd    0.04246    0.11793   -0.29449
 13 Pd    0.14237    0.14496   -0.09033
 14 Pd   -0.10693    0.38677   -0.18556
 15 Pd   -0.08272   -0.17162   -0.19287
 16 Pd    0.02695    0.05715    0.02813
 17 Pd    0.15442   -0.01755   -0.39302
 18 Au   -0.01076   -0.16662    0.44392
 19 Pd    0.24253    0.16550    0.10800
 20 Au   -0.02570    0.17198    0.51302
 21 Pd   -0.12346    0.03362   -0.10745
 22 Pd    0.02650    0.07175   -0.23227
 23 Au   -0.16452   -0.17852    0.22466
 24 Pd    0.05815   -0.12140    0.49486
 25 Pd    0.15863   -0.16362    0.38729
 26 Pd   -0.12487    0.11159   -0.04158
 27 Pd   -0.07683   -0.05474    0.03915
 28 Au   -0.22326   -0.23376   -0.85495
 29 Pd   -0.02780   -0.18969   -0.34100
 30 Pd    0.14307   -0.14137   -0.30324
 31 Pd   -0.04947   -0.18960   -0.19011
 32 Au    0.03822   -0.03710   -0.00990
 33 Pd    0.03994   -0.23862   -0.07453
 34 Pd   -0.24713   -0.29639    0.06698
 35 Pd    0.07509   -0.15300    0.11644
 36 Au    0.19580   -0.33724   -0.10354
 37 Pd   -0.15413   -0.16257   -0.12766
 38 Pd    0.12008    0.01941   -0.03724
 39 Pd   -0.13710   -0.04520   -0.20776
 40 Pd    0.06675   -0.12893   -0.05202
 41 Au    0.01747   -0.16455    0.31683
 42 Pd   -0.04997   -0.22980    0.35970
 43 Pd    0.12037   -0.04842    0.37722
 44 Au   -0.40453    0.31358    0.28843
 45 Pd   -0.01763   -0.00947   -0.04532
 46 Au    0.28721    0.14010    0.12567
 47 Pd   -0.04851   -0.11109   -0.25207

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298555   -0.008873   10.033079    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.087604    2.193780   10.051023    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.581390    4.046963   10.829849    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768510    1.852411   10.819486    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.287562    3.677050   11.614241    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.504144    1.494490   11.556326    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.968347    3.302071   12.451431    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.186853    1.118786   12.451010    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.679122    2.952356   13.283780    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877363    0.755334   13.284803    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398443    2.587971   14.118597    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588611    0.397852   14.120625    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080318    2.210438   14.886871    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295123    0.014496   14.907287    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.782228    1.870881   15.717151    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.579834    4.013687   15.716420    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.488395    1.471478   16.557906    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296328    3.662653   16.515791    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.177403    1.082660   17.418872    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997918    3.314517   17.385279    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.892757    0.750079   18.245168    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.678168    2.934889   18.183121    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590757    0.373616   18.990026    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.366841    2.547234   19.035719    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.877073    4.385150   10.049486    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.682307    6.579573   10.038729    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.165992    8.439298   10.815228    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.375609    6.224021   10.823302    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.848932    8.038323   11.553279    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073292    5.844085   11.604673    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.578344    7.681120   12.427836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.763904    5.477652   12.439149    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.284708    7.325107   13.276556    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.489693    5.106310   13.270093    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.948952    6.932737   14.103631    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.185988    4.748430   14.108577    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686025    6.562211   14.905966    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.855845    4.381033   14.903554    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.395300    6.231435   15.731983    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.164769    8.423620   15.714931    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.082747    5.850161   16.549891    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873005    8.045244   16.586776    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763854    5.473632   17.410449    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576074    7.690415   17.412202    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.445247    5.161530   18.222709    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.279123    7.327870   18.189334    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.207200    4.777741   19.025820    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.968814    6.951267   18.988045    ( 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 03:47:41  -153.758250  -1.33
iter:   2 03:49:15  -214.597075  -0.85  -1.64
iter:   3 03:50:48  -145.635770  -1.50  -1.33
iter:   4 03:52:21  -138.740963  -2.00  -1.89
iter:   5 03:53:55  -138.096537  -2.75  -2.32
iter:   6 03:55:28  -137.905476  -2.93  -2.43
iter:   7 03:57:02  -137.978993c -3.36  -2.45
iter:   8 03:58:35  -137.734602c -3.39  -2.46
iter:   9 04:00:08  -137.691000c -4.01  -2.69
iter:  10 04:01:42  -137.695492c -3.98  -2.83
iter:  11 04:03:16  -137.676000c -4.32  -2.88
iter:  12 04:04:49  -137.675722c -4.79  -3.05
iter:  13 04:06:24  -137.677434c -4.59  -3.09
iter:  14 04:08:00  -137.673148c -4.78  -3.09
iter:  15 04:09:37  -137.670925c -4.80  -3.26
iter:  16 04:11:13  -137.670986c -5.42  -3.38
iter:  17 04:12:50  -137.671389c -5.39  -3.51
iter:  18 04:14:25  -137.669790c -5.51  -3.40
iter:  19 04:15:59  -137.669531c -5.62  -3.73
iter:  20 04:17:33  -137.669634c -5.79  -3.74
iter:  21 04:19:08  -137.669250c -6.24  -3.85
iter:  22 04:20:43  -137.669547c -6.16  -3.96
iter:  23 04:22:18  -137.669189c -6.59  -4.09c
iter:  24 04:23:53  -137.669429c -6.66  -4.08c
iter:  25 04:25:28  -137.669315c -7.03  -4.20c
iter:  26 04:27:03  -137.669348c -7.17  -4.31c
iter:  27 04:28:39  -137.669290c -7.21  -4.36c
iter:  28 04:30:14  -137.669351c -7.17  -4.42c
iter:  29 04:31:49  -137.669232c -7.36  -4.57c
iter:  30 04:33:24  -137.669370c -7.59c -4.49c

Converged after 30 iterations.

Dipole moment: (-151.378948, -0.048847, -0.100693) |e|*Ang

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

Kinetic:       -238.231257
Potential:      +38.114929
External:        +0.000000
XC:             +66.952458
Entropy (-ST):   -2.556343
Local:           -3.227329
--------------------------
Free energy:   -138.947542
Extrapolated:  -137.669370

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.39223    1.54468
  0   355     -0.37748    1.49077
  0   356     -0.35967    1.42025
  0   357     -0.32760    1.27997

  1   354     -0.33072    1.29430
  1   355     -0.30021    1.14956
  1   356     -0.28441    1.07156
  1   357     -0.27138    1.00653


Fermi level: -0.27007

No gap

Forces in eV/Ang:
  0 Pd    0.15404   -0.08264    0.09648
  1 Pd    0.02993   -0.00406    0.21882
  2 Pd    0.01717    0.03623    0.01176
  3 Pd   -0.00535    0.02419    0.06573
  4 Pd    0.01568    0.11237   -0.15751
  5 Au   -0.08339    0.05751   -0.28876
  6 Pd   -0.07392    0.08733    0.06373
  7 Pd   -0.10111    0.07866    0.07101
  8 Pd    0.04839   -0.02397   -0.11920
  9 Pd    0.09276   -0.02845   -0.05126
 10 Pd    0.00823   -0.00287   -0.13961
 11 Au   -0.01514   -0.07602   -0.25661
 12 Pd   -0.00461   -0.02974    0.04435
 13 Pd   -0.01790    0.05670   -0.03454
 14 Pd   -0.12426   -0.02159    0.06886
 15 Pd    0.02514   -0.01226    0.04766
 16 Pd    0.06905    0.00534    0.06481
 17 Pd    0.03690   -0.01283    0.16431
 18 Au    0.06970    0.04435    0.20376
 19 Pd    0.01727   -0.01510    0.08130
 20 Au   -0.05076    0.08977    0.18801
 21 Pd    0.00609    0.01081   -0.03823
 22 Pd   -0.00412    0.04946   -0.07935
 23 Au   -0.06402    0.14307    0.02004
 24 Pd    0.01895   -0.06407    0.17701
 25 Pd    0.12947   -0.12964    0.09289
 26 Pd   -0.05095   -0.01234    0.00252
 27 Pd    0.06572   -0.07001   -0.01051
 28 Au   -0.07288    0.08322   -0.24449
 29 Pd   -0.11245   -0.05157   -0.19765
 30 Pd   -0.13894    0.09664    0.05593
 31 Pd   -0.09071    0.05693    0.07685
 32 Au    0.01291   -0.07871   -0.12721
 33 Pd    0.11061   -0.09098   -0.04952
 34 Pd    0.09371    0.00388   -0.09660
 35 Pd    0.00967    0.00473   -0.10725
 36 Au   -0.03108    0.03706   -0.01986
 37 Pd   -0.06028    0.03297   -0.04876
 38 Pd    0.00854   -0.04860    0.03117
 39 Pd    0.05937    0.11280    0.07233
 40 Pd    0.02414   -0.06702   -0.02715
 41 Au    0.00527   -0.02644   -0.09505
 42 Pd   -0.01654   -0.09534    0.12979
 43 Pd    0.00226   -0.00432    0.10648
 44 Au   -0.00129   -0.04959    0.15862
 45 Pd    0.06143   -0.04380   -0.03305
 46 Au   -0.03561   -0.04721   -0.04503
 47 Pd   -0.03926   -0.03386   -0.07633

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.319899   -0.020209   10.050646    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.093295    2.192378   10.086288    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582113    4.054264   10.833216    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763230    1.859088   10.827175    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.290665    3.692573   11.591183    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.497931    1.506679   11.506907    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.958708    3.313044   12.457583    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.176652    1.131677   12.457933    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.682596    2.953531   13.271060    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.884761    0.756297   13.280206    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.402293    2.592001   14.106438    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.586941    0.394972   14.095201    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080590    2.209217   14.886429    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295749    0.023877   14.901533    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.765689    1.875739   15.721646    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.581190    4.008983   15.718302    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.496966    1.473191   16.566005    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303579    3.660821   16.527468    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.185332    1.084657   17.451115    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004559    3.315911   17.396826    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.886344    0.763834   18.276891    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.676524    2.936792   18.176610    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.590782    0.380756   18.976337    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.356232    2.560524   19.042343    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.880393    4.375358   10.079579    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.700440    6.561325   10.056954    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.157665    8.439987   10.814730    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381812    6.214808   10.822822    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.836170    8.043575   11.508444    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.059641    5.834450   11.575106    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564860    7.689700   12.428579    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752376    5.480679   12.444490    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.286944    7.315215   13.261523    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.503362    5.091143   13.262894    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955174    6.927537   14.093637    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188549    4.746064   14.098283    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.686132    6.560104   14.901674    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845872    4.381780   14.895429    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398587    6.226134   15.734909    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.169082    8.435920   15.719408    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086837    5.839881   16.545731    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.873953    8.039021   16.581728    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.760971    5.458125   17.432454    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.578633    7.688988   17.431822    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.437382    5.161724   18.246719    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.285955    7.322578   18.184614    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.208523    4.774904   19.022962    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.963307    6.945198   18.974331    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 04:35:41  -141.247605  -1.95
iter:   2 04:37:15  -161.207636  -1.54  -1.98
iter:   3 04:38:48  -139.728361  -2.08  -1.63
iter:   4 04:40:23  -137.907585  -2.64  -2.20
iter:   5 04:41:57  -137.824981  -3.35  -2.69
iter:   6 04:43:31  -137.807253c -3.60  -2.77
iter:   7 04:45:06  -137.794919c -4.32  -2.96
iter:   8 04:46:41  -137.776134c -4.43  -2.94
iter:   9 04:48:16  -137.777116c -4.70  -3.18
iter:  10 04:49:52  -137.772342c -4.96  -3.22
iter:  11 04:51:29  -137.771972c -5.12  -3.40
iter:  12 04:53:06  -137.772094c -5.27  -3.52
iter:  13 04:54:41  -137.771983c -5.72  -3.66
iter:  14 04:56:17  -137.772196c -5.63  -3.62
iter:  15 04:57:53  -137.771572c -5.87  -3.83
iter:  16 04:59:30  -137.771778c -6.13  -3.98
iter:  17 05:01:07  -137.771163c -6.16  -3.95
iter:  18 05:02:44  -137.771072c -6.52  -4.19c
iter:  19 05:04:20  -137.771049c -7.06  -4.32c
iter:  20 05:05:55  -137.771016c -6.87  -4.39c
iter:  21 05:07:31  -137.771128c -7.25  -4.50c
iter:  22 05:09:06  -137.771081c -7.53c -4.65c

Converged after 22 iterations.

Dipole moment: (-150.624273, 0.387183, -0.098509) |e|*Ang

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

Kinetic:       -240.381389
Potential:      +39.797966
External:        +0.000000
XC:             +67.300949
Entropy (-ST):   -2.548291
Local:           -3.214462
--------------------------
Free energy:   -139.045227
Extrapolated:  -137.771081

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.40024    1.54672
  0   355     -0.38142    1.47739
  0   356     -0.36541    1.41325
  0   357     -0.33357    1.27321

  1   354     -0.33591    1.28400
  1   355     -0.30815    1.15204
  1   356     -0.29076    1.06617
  1   357     -0.27584    0.99167


Fermi level: -0.27750

No gap

Forces in eV/Ang:
  0 Pd    0.08826   -0.07118    0.02905
  1 Pd    0.00369   -0.00162    0.06568
  2 Pd    0.01995    0.00620   -0.02789
  3 Pd    0.01574   -0.01564    0.02336
  4 Pd   -0.02562   -0.00031   -0.12257
  5 Au   -0.02737   -0.00252   -0.16538
  6 Pd   -0.03339    0.01616    0.14061
  7 Pd   -0.08804    0.00326    0.10179
  8 Pd    0.03292   -0.03532   -0.00808
  9 Pd    0.01668   -0.05182   -0.03006
 10 Pd   -0.04280   -0.04812   -0.07774
 11 Au   -0.01224    0.00382   -0.11836
 12 Pd   -0.03745   -0.02266    0.10016
 13 Pd   -0.00640   -0.01235    0.05527
 14 Pd    0.02993   -0.08480    0.01967
 15 Pd    0.01945    0.01576    0.02183
 16 Pd    0.03225   -0.04535   -0.08704
 17 Pd   -0.00428   -0.02999    0.08028
 18 Au    0.00139    0.02974    0.10106
 19 Pd   -0.02936   -0.02771    0.05359
 20 Au    0.02209   -0.00949    0.10768
 21 Pd    0.02013   -0.01676    0.00742
 22 Pd   -0.02784    0.02539   -0.02540
 23 Au   -0.03824    0.10574    0.03940
 24 Pd    0.02005   -0.02349    0.02551
 25 Pd    0.08158   -0.06854    0.02187
 26 Pd   -0.00112   -0.01995    0.00349
 27 Pd    0.02443   -0.01758   -0.04697
 28 Au   -0.02145    0.02094   -0.14334
 29 Pd   -0.02403    0.05183   -0.13364
 30 Pd   -0.08510    0.06019    0.07467
 31 Pd   -0.03443    0.10185    0.09490
 32 Au   -0.00599    0.02559    0.02508
 33 Pd   -0.00035    0.03530    0.02095
 34 Pd    0.02194    0.06657   -0.10913
 35 Pd   -0.02450    0.02559   -0.03582
 36 Au    0.02947    0.02121    0.06293
 37 Pd    0.03466    0.01916    0.02999
 38 Pd   -0.01885   -0.00964    0.00856
 39 Pd    0.02307    0.02655    0.03110
 40 Pd    0.01114   -0.00896   -0.07109
 41 Au    0.01043    0.04256   -0.11499
 42 Pd    0.01735    0.00760    0.02155
 43 Pd    0.00173   -0.01742    0.00536
 44 Au    0.03233   -0.01003    0.08027
 45 Pd    0.03636   -0.02966   -0.02852
 46 Au   -0.04693   -0.04314   -0.00776
 47 Pd   -0.01562    0.01408   -0.03250

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.344113   -0.036894   10.065882    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.097417    2.191000   10.116161    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584746    4.059947   10.831292    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760785    1.861549   10.833779    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.288541    3.699843   11.560003    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.493513    1.514334   11.451971    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949134    3.320207   12.481528    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159814    1.139377   12.475905    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.687750    2.950879   13.265810    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.887968    0.751127   13.274583    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398740    2.588615   14.092152    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584426    0.398375   14.069742    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075223    2.206589   14.898664    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.296708    0.027167   14.907126    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.763020    1.868735   15.724182    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583787    4.007648   15.720123    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505639    1.467277   16.555438    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.307487    3.655128   16.539813    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.188366    1.088107   17.484708    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005310    3.314031   17.411012    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887180    0.769538   18.312198    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.677615    2.935231   18.174059    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586665    0.388350   18.964335    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.344155    2.580176   19.053865    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885547    4.366472   10.100916    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.722170    6.541576   10.071980    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.152858    8.438423   10.814592    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387079    6.207902   10.815614    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.825255    8.046001   11.458361    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.050386    5.836829   11.538562    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.548000    7.700775   12.437070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741981    5.495762   12.459315    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.287286    7.315178   13.259829    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.508873    5.088223   13.262655    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957956    6.932609   14.073295    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186505    4.747398   14.090161    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693292    6.558569   14.908873    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.845818    4.383123   14.895639    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.398268    6.222862   15.736908    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172688    8.444179   15.723491    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.090957    5.833046   16.532177    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876188    8.041494   16.565358    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.762060    5.450756   17.448494    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581341    7.685076   17.444601    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.434659    5.164046   18.272019    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.294091    7.315752   18.177742    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.205039    4.768672   19.022204    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.958167    6.943831   18.960943    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:11:24  -139.403390  -2.10
iter:   2 05:12:58  -151.879954  -1.83  -2.14
iter:   3 05:14:33  -138.847404  -2.30  -1.74
iter:   4 05:16:07  -137.906955  -2.95  -2.32
iter:   5 05:17:42  -137.858669  -3.54  -2.81
iter:   6 05:19:16  -137.842153c -4.09  -2.90
iter:   7 05:20:50  -137.835675c -4.56  -3.07
iter:   8 05:22:24  -137.830182c -4.54  -3.14
iter:   9 05:23:58  -137.828466c -4.93  -3.31
iter:  10 05:25:32  -137.827591c -5.21  -3.44
iter:  11 05:27:06  -137.827733c -5.18  -3.58
iter:  12 05:28:41  -137.829897c -5.61  -3.68
iter:  13 05:30:17  -137.827714c -5.76  -3.63
iter:  14 05:31:52  -137.827462c -6.05  -3.62
iter:  15 05:33:27  -137.827213c -5.91  -3.87
iter:  16 05:35:03  -137.827230c -6.33  -4.09c
iter:  17 05:36:38  -137.827243c -6.82  -4.21c
iter:  18 05:38:15  -137.827194c -6.77  -4.27c
iter:  19 05:39:50  -137.827195c -6.93  -4.37c
iter:  20 05:41:25  -137.827105c -7.22  -4.46c
iter:  21 05:43:01  -137.827272c -7.48c -4.50c

Converged after 21 iterations.

Dipole moment: (-150.548408, 1.223547, -0.091481) |e|*Ang

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

Kinetic:       -242.936576
Potential:      +41.824424
External:        +0.000000
XC:             +67.753158
Entropy (-ST):   -2.537321
Local:           -3.199617
--------------------------
Free energy:   -139.095933
Extrapolated:  -137.827272

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41028    1.54889
  0   355     -0.38711    1.46286
  0   356     -0.37262    1.40403
  0   357     -0.34178    1.26758

  1   354     -0.34360    1.27605
  1   355     -0.31748    1.15159
  1   356     -0.30071    1.06882
  1   357     -0.28099    0.97032


Fermi level: -0.28692

No gap

Forces in eV/Ang:
  0 Pd    0.00225   -0.03388   -0.01340
  1 Pd   -0.00180   -0.00610   -0.00577
  2 Pd   -0.00551   -0.02806    0.00162
  3 Pd    0.00537   -0.01104    0.00540
  4 Pd   -0.02447   -0.03953   -0.01982
  5 Au    0.01597   -0.05635   -0.05980
  6 Pd    0.00834   -0.01257    0.06223
  7 Pd   -0.02601   -0.03577    0.03576
  8 Pd   -0.00670    0.01698    0.00117
  9 Pd   -0.04802   -0.00504   -0.01123
 10 Pd   -0.03500    0.00323   -0.02825
 11 Au    0.00239   -0.01210   -0.07044
 12 Pd   -0.01776   -0.00052    0.10059
 13 Pd   -0.00998   -0.04522    0.08900
 14 Pd    0.05205   -0.04462    0.01256
 15 Pd    0.02739   -0.00356    0.02590
 16 Pd    0.02006   -0.01485   -0.04174
 17 Pd   -0.04698   -0.01435   -0.01255
 18 Au   -0.02483   -0.00673    0.04599
 19 Pd   -0.00833   -0.03347    0.00744
 20 Au    0.00633   -0.04272   -0.00149
 21 Pd    0.01917   -0.01718   -0.00467
 22 Pd    0.00531    0.00196   -0.02076
 23 Au   -0.03272    0.00081    0.00771
 24 Pd    0.01404    0.00298   -0.00949
 25 Pd    0.01019    0.00981   -0.02789
 26 Pd    0.02017   -0.00290    0.01698
 27 Pd    0.00629    0.02302   -0.00002
 28 Au    0.05785   -0.00884   -0.05848
 29 Pd    0.02038    0.03989   -0.02722
 30 Pd    0.00034    0.01342    0.02846
 31 Pd    0.01783    0.02589    0.02031
 32 Au   -0.04795    0.03516    0.02006
 33 Pd   -0.04275    0.07539   -0.00818
 34 Pd   -0.00371    0.05840   -0.06096
 35 Pd   -0.04230    0.01604   -0.01672
 36 Au   -0.00737    0.04461    0.06902
 37 Pd    0.05535   -0.00033    0.08061
 38 Pd    0.00817   -0.01350    0.01884
 39 Pd   -0.00240   -0.01699    0.03648
 40 Pd    0.01255    0.02466   -0.03963
 41 Au   -0.00444    0.01875   -0.05089
 42 Pd    0.01284    0.05995   -0.04426
 43 Pd   -0.00466    0.00035   -0.03173
 44 Au    0.02144    0.02107   -0.00125
 45 Pd    0.01080    0.00194   -0.02419
 46 Au   -0.00533    0.00360   -0.00031
 47 Pd    0.01095    0.01845   -0.03968

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.351284   -0.045452   10.069309    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.098726    2.189768   10.125425    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584491    4.058445   10.831746    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.760105    1.861650   10.836531    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.285582    3.698178   11.549184    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.494222    1.510348   11.428163    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.947330    3.321249   12.493990    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.152571    1.137991   12.484149    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688055    2.952993   13.263522    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.883166    0.750038   13.271736    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394410    2.589265   14.084933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.584112    0.397370   14.053670    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072194    2.206075   14.912981    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295842    0.023360   14.918443    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.766899    1.863032   15.726557    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587757    4.006173   15.723722    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.510727    1.464733   16.549542    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303289    3.652135   16.541290    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.186733    1.087881   17.500656    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.005519    3.309859   17.415870    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.887249    0.767038   18.322419    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679863    2.933091   18.172084    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.586709    0.390835   18.957723    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.336495    2.584976   19.057817    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.888655    4.364002   10.107643    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.729507    6.537070   10.073687    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.153409    8.438021   10.816607    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.389447    6.208440   10.814433    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.828904    8.045693   11.436065    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.049662    5.840789   11.524982    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.543731    7.705218   12.441794    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741003    5.501648   12.464755    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.281604    7.318290   13.260120    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506177    5.095048   13.260555    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.958466    6.939805   14.061071    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181239    4.749162   14.085523    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693748    6.563313   14.918095    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851341    4.383210   14.904675    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.399818    6.219955   15.739956    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173373    8.444912   15.729118    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.093820    5.833580   16.524374    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.876129    8.043266   16.555978    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.763428    5.454876   17.448754    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581658    7.684249   17.445631    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.435449    5.167469   18.279396    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297641    7.314197   18.172904    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.204302    4.767913   19.021812    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.957952    6.945029   18.951685    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 05:45:19  -138.218529  -2.74
iter:   2 05:46:52  -142.612403  -2.41  -2.45
iter:   3 05:48:25  -138.035455  -2.86  -1.94
iter:   4 05:49:58  -137.856512  -3.61  -2.70
iter:   5 05:51:32  -137.847286c -4.33  -3.21
iter:   6 05:53:07  -137.846046c -4.95  -3.32
iter:   7 05:54:40  -137.843851c -5.00  -3.43
iter:   8 05:56:13  -137.843316c -5.35  -3.56
iter:   9 05:57:46  -137.843792c -5.73  -3.70
iter:  10 05:59:21  -137.843215c -5.86  -3.79
iter:  11 06:00:57  -137.843288c -6.07  -3.80
iter:  12 06:02:33  -137.843612c -6.21  -4.02c
iter:  13 06:04:08  -137.843236c -6.52  -4.01c
iter:  14 06:05:44  -137.843359c -6.77  -4.14c
iter:  15 06:07:19  -137.843312c -6.68  -4.22c
iter:  16 06:08:55  -137.843101c -6.96  -4.37c
iter:  17 06:10:28  -137.843156c -7.17  -4.45c
iter:  18 06:11:59  -137.843174c -7.58c -4.62c

Converged after 18 iterations.

Dipole moment: (-150.261330, 1.809557, -0.089001) |e|*Ang

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

Kinetic:       -243.861308
Potential:      +42.573361
External:        +0.000000
XC:             +67.903202
Entropy (-ST):   -2.533887
Local:           -3.191487
--------------------------
Free energy:   -139.110118
Extrapolated:  -137.843174

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41539    1.55073
  0   355     -0.39098    1.46006
  0   356     -0.37691    1.40281
  0   357     -0.34605    1.26617

  1   354     -0.34737    1.27228
  1   355     -0.32172    1.14994
  1   356     -0.30581    1.07143
  1   357     -0.28412    0.96308


Fermi level: -0.29151

No gap

Forces in eV/Ang:
  0 Pd   -0.00565   -0.01704   -0.03580
  1 Pd   -0.00064   -0.00647   -0.01473
  2 Pd   -0.00187   -0.02609   -0.00118
  3 Pd    0.00207   -0.01276   -0.00412
  4 Pd   -0.01002   -0.02870    0.01015
  5 Au    0.01567   -0.03929   -0.02246
  6 Pd   -0.00278   -0.00408    0.04208
  7 Pd   -0.01149   -0.00836    0.02835
  8 Pd   -0.00406    0.00653    0.01828
  9 Pd   -0.03193    0.01179    0.01748
 10 Pd   -0.02447    0.00372   -0.02021
 11 Au   -0.00662    0.02366   -0.03543
 12 Pd   -0.01213    0.00383    0.05404
 13 Pd   -0.00205   -0.01200    0.06064
 14 Pd    0.04129   -0.02423   -0.01007
 15 Pd    0.01435    0.01072    0.00421
 16 Pd   -0.00088   -0.01056   -0.03296
 17 Pd   -0.02168    0.00300   -0.00848
 18 Au   -0.02340   -0.00416    0.03284
 19 Pd    0.00042   -0.01006    0.00783
 20 Au    0.00808   -0.02409   -0.01989
 21 Pd   -0.00625    0.00447   -0.00645
 22 Pd    0.00721   -0.01517   -0.01204
 23 Au   -0.01437   -0.01348    0.00856
 24 Pd    0.00323    0.00585   -0.01377
 25 Pd    0.00324    0.00971   -0.03838
 26 Pd    0.03209    0.00625    0.00471
 27 Pd    0.00278    0.00290   -0.00242
 28 Au    0.04273   -0.00962   -0.03022
 29 Pd    0.02663    0.01175    0.00743
 30 Pd    0.01032   -0.00984    0.00576
 31 Pd    0.01503    0.01060    0.01610
 32 Au   -0.01806    0.01790    0.03872
 33 Pd   -0.04726    0.04618    0.01040
 34 Pd   -0.02420    0.01768   -0.04492
 35 Pd   -0.00694    0.01075   -0.00577
 36 Au   -0.00116    0.00042    0.01752
 37 Pd    0.02204    0.00350    0.04119
 38 Pd    0.00489   -0.01752    0.00515
 39 Pd   -0.01284   -0.01049    0.00863
 40 Pd    0.00159   -0.00495   -0.02684
 41 Au   -0.00811    0.03435   -0.02125
 42 Pd    0.01561    0.02182   -0.02467
 43 Pd   -0.00137    0.00392   -0.00575
 44 Au    0.00381    0.01861   -0.01483
 45 Pd   -0.00203   -0.00060    0.00286
 46 Au    0.00915    0.01068   -0.01288
 47 Pd    0.01829    0.00817   -0.01762

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356037   -0.053370   10.066490    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.099755    2.188031   10.130731    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584333    4.054210   10.831861    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759794    1.860069   10.837899    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.282928    3.694386   11.543472    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.496194    1.503392   11.408798    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.944803    3.322340   12.507639    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146044    1.137540   12.493688    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688163    2.954695   13.264281    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876942    0.751356   13.272967    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388666    2.590192   14.076681    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.582547    0.400713   14.037667    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.068722    2.206199   14.928372    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.295148    0.020882   14.932862    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.773780    1.856557   15.726406    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.592031    4.007132   15.726212    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.513664    1.461820   16.541979    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.298777    3.651149   16.542491    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.183024    1.087597   17.516604    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006161    3.306503   17.420736    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.888087    0.763453   18.327049    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.679574    2.933198   18.169557    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587772    0.390097   18.951488    ( 0.0000,  0.0000,  0.0000)
  23 Au     5.329729    2.586800   19.061742    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.890863    4.362827   10.111286    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.735444    6.534498   10.069806    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.158253    8.438862   10.818135    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391742    6.207918   10.813164    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.836068    8.044777   11.416616    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.052243    5.843559   11.516971    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.541688    7.706627   12.445255    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.741651    5.506810   12.470946    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.276618    7.321548   13.265373    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.498576    5.104094   13.260936    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.955422    6.945459   14.046781    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178235    4.751637   14.081297    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693868    6.565118   14.924457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.856289    4.384148   14.914412    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.401441    6.215128   15.742381    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172116    8.445041   15.733496    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.095677    5.831646   16.515867    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.874876    8.049537   16.547311    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.766450    5.458440   17.447216    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.581809    7.684354   17.447263    ( 0.0000,  0.0000,  0.0000)
  44 Au     4.435840    5.171785   18.282839    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.299662    7.312678   18.170903    ( 0.0000,  0.0000,  0.0000)
  46 Au     7.205340    4.768792   19.018969    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.960311    6.946300   18.943478    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 06:14:16  -138.176575  -2.77
iter:   2 06:15:53  -142.547706  -2.45  -2.47
iter:   3 06:17:27  -137.991661  -2.90  -1.94
iter:   4 06:19:02  -137.857230  -3.68  -2.76
iter:   5 06:20:37  -137.853948c -4.49  -3.30
iter:   6 06:22:13  -137.852089c -5.02  -3.33
iter:   7 06:23:47  -137.850874c -4.95  -3.46
iter:   8 06:25:22  -137.850618c -5.50  -3.69
iter:   9 06:26:56  -137.851764c -5.73  -3.75
iter:  10 06:28:30  -137.850694c -5.92  -3.72
iter:  11 06:30:05  -137.850710c -6.11  -3.96
iter:  12 06:31:40  -137.850973c -6.26  -4.06c
iter:  13 06:33:15  -137.850702c -6.62  -4.06c
iter:  14 06:34:51  -137.850591c -6.74  -4.25c
iter:  15 06:36:27  -137.850662c -6.89  -4.41c
iter:  16 06:38:03  -137.850425c -7.08  -4.36c
iter:  17 06:39:38  -137.850455c -7.44c -4.56c

Converged after 17 iterations.

Dipole moment: (-149.944476, 2.345565, -0.087575) |e|*Ang

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

Kinetic:       -244.468342
Potential:      +43.039855
External:        +0.000000
XC:             +68.036620
Entropy (-ST):   -2.530975
Local:           -3.193101
--------------------------
Free energy:   -139.115943
Extrapolated:  -137.850455

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   354     -0.41790    1.54867
  0   355     -0.39385    1.45914
  0   356     -0.37973    1.40166
  0   357     -0.34893    1.26516

  1   354     -0.34962    1.26837
  1   355     -0.32448    1.14829
  1   356     -0.30927    1.07322
  1   357     -0.28606    0.95732


Fermi level: -0.29460

No gap

Forces in eV/Ang:
  0 Pd    0.00459   -0.00511   -0.01714
  1 Pd   -0.00041   -0.00801    0.00717
  2 Pd   -0.00259   -0.00784    0.00835
  3 Pd   -0.00112    0.00064    0.00553
  4 Pd   -0.00382    0.00158    0.03289
  5 Au    0.01164   -0.01199   -0.00117
  6 Pd    0.00708   -0.00557   -0.01636
  7 Pd    0.01205   -0.01044   -0.01027
  8 Pd   -0.01554    0.01430    0.00383
  9 Pd   -0.01631    0.01852    0.01753
 10 Pd    0.00088    0.01940    0.01254
 11 Au    0.00387   -0.00310    0.00248
 12 Pd   -0.00787    0.00820    0.01336
 13 Pd   -0.00734    0.00205    0.00815
 14 Pd    0.00517    0.02327   -0.01341
 15 Pd    0.00165   -0.00175   -0.00637
 16 Pd   -0.01102    0.01611   -0.00067
 17 Pd   -0.00221   -0.00146   -0.00502
 18 Au   -0.00800    0.00140    0.02216
 19 Pd    0.00449    0.00185    0.00117
 20 Au   -0.00136    0.00056   -0.03224
 21 Pd   -0.00271    0.00501   -0.00754
 22 Pd    0.00885   -0.01353   -0.00425
 23 Au   -0.00563   -0.00437   -0.00763
 24 Pd    0.00143    0.00290    0.01059
 25 Pd    0.00553   -0.00566   -0.02142
 26 Pd    0.00524    0.00024    0.01958
 27 Pd    0.00606   -0.00510    0.02118
 28 Au    0.01425   -0.00755   -0.00381
 29 Pd    0.00690   -0.00524    0.02911
 30 Pd    0.03192   -0.01285   -0.02111
 31 Pd    0.00813   -0.02056   -0.02891
 32 Au   -0.01136    0.00806    0.00086
 33 Pd   -0.00928    0.00074   -0.00250
 34 Pd   -0.00628    0.00273    0.00965
 35 Pd   -0.00664   -0.00684    0.00714
 36 Au   -0.01783    0.02100   -0.00261
 37 Pd   -0.00177   -0.00816    0.00399
 38 Pd   -0.00089    0.00094    0.00295
 39 Pd   -0.01669   -0.01094    0.00182
 40 Pd    0.00357    0.00696    0.00203
 41 Au   -0.00283   -0.00923   -0.02061
 42 Pd   -0.00187    0.00916   -0.01124
 43 Pd   -0.00269    0.00186    0.00412
 44 Au    0.00221   -0.00452   -0.00831
 45 Pd   -0.00689    0.00163    0.01280
 46 Au    0.00844    0.00732   -0.01821
 47 Pd    0.01760   -0.00571   -0.01155

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    32.516    32.516   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    162.040   162.040   1.2% |
Hamiltonian:                                21.418     0.130   0.0% |
 Atomic:                                     2.255     0.742   0.0% |
  XC Correction:                             1.513     1.513   0.0% |
 Calculate atomic Hamiltonians:             13.242    13.242   0.1% |
 Communicate:                                0.032     0.032   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.071     0.071   0.0% |
 XC 3D grid:                                 5.686     5.686   0.0% |
LCAO initialization:                       140.830     0.395   0.0% |
 LCAO eigensolver:                           8.068     0.002   0.0% |
  Calculate projections:                     0.103     0.103   0.0% |
  DenseAtomicCorrection:                     0.070     0.070   0.0% |
  Distribute overlap matrix:                 0.009     0.009   0.0% |
  Orbital Layouts:                           0.559     0.559   0.0% |
  Potential matrix:                          7.287     7.287   0.1% |
  Sum over cells:                            0.039     0.039   0.0% |
 LCAO to grid:                             130.330   130.330   1.0% |
 Set positions (LCAO WFS):                   2.038     0.689   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.898     0.898   0.0% |
  ST tci:                                    0.360     0.360   0.0% |
  mktci:                                     0.089     0.089   0.0% |
PWDescriptor:                                0.657     0.657   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               13220.817   423.025   3.1% ||
 Davidson:                               11399.612  2328.781  17.1% |------|
  Apply H:                                 997.859   981.473   7.2% |--|
   HMM T:                                   16.387    16.387   0.1% |
  Subspace diag:                          1914.547     0.040   0.0% |
   calc_h_matrix:                         1344.454   342.250   2.5% ||
    Apply H:                              1002.203   983.511   7.2% |--|
     HMM T:                                 18.692    18.692   0.1% |
   diagonalize:                             26.753    26.753   0.2% |
   rotate_psi:                             543.300   543.300   4.0% |-|
  calc. matrices:                         4149.460  2148.415  15.8% |-----|
   Apply H:                               2001.046  1967.287  14.4% |-----|
    HMM T:                                  33.759    33.759   0.2% |
  diagonalize:                             943.014   943.014   6.9% |--|
  rotate_psi:                             1065.951  1065.951   7.8% |--|
 Density:                                  862.967     0.008   0.0% |
  Atomic density matrices:                   1.901     1.901   0.0% |
  Mix:                                     317.822   317.822   2.3% ||
  Multipole moments:                         0.139     0.139   0.0% |
  Pseudo density:                          543.097   543.090   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              491.510     2.626   0.0% |
  Atomic:                                   66.984    33.067   0.2% |
   XC Correction:                           33.917    33.917   0.2% |
  Calculate atomic Hamiltonians:           292.486   292.486   2.1% ||
  Communicate:                               0.324     0.324   0.0% |
  Poisson:                                   1.609     1.609   0.0% |
  XC 3D grid:                              127.480   127.480   0.9% |
 Orthonormalize:                            43.703     0.003   0.0% |
  calc_s_matrix:                             7.223     7.223   0.1% |
  inverse-cholesky:                          0.682     0.682   0.0% |
  projections:                              23.739    23.739   0.2% |
  rotate_psi_s:                             12.057    12.057   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      58.288    58.288   0.4% |
-------------------------------------------------------------------
Total:                                             13636.623 100.0%

Memory usage: 1.32 GiB
Date: Thu Mar 23 06:40:06 2023
