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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 02:58:19 2023
Arch:   x86_64
Pid:    55696
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 ...

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

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

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 225.82 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 48
Number of atomic orbitals: 546
Number of bands in calculation: 435
Number of valence electrons: 718
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Au                 
                         Pd             Au        
                   Pd             Au              
             Pd     Pd      Pd     Au             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd            PPd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Au     Pd      Pd     Pd             
              Pd      Au     Pd                   
        Pd             Pd             Pd          
                PPd    Au       Au                
          Pd                                      
                          Pd                      
                    Au                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Au     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.973665    3.297968   12.458160    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.178479    1.099323   12.458160    ( 0.0000,  0.0000,  0.0000)
   8 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 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Au     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 Au     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Au    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 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 03:01:20  -179.903060
iter:   2 03:02:18  -167.923358  -1.26  -1.20
iter:   3 03:03:18  -163.201189  -1.62  -1.27
iter:   4 03:04:13  -206.539124  -0.81  -1.29
iter:   5 03:05:13  -157.971003  -0.79  -1.23
iter:   6 03:06:12  -145.826880  -1.67  -1.67
iter:   7 03:07:11  -141.363592  -1.90  -1.78
iter:   8 03:08:18  -140.970550  -2.37  -1.83
iter:   9 03:09:32  -139.401745  -2.04  -1.91
iter:  10 03:10:48  -138.911092  -2.56  -2.02
iter:  11 03:12:03  -138.562929  -3.07  -2.12
iter:  12 03:13:18  -138.419612  -3.17  -2.18
iter:  13 03:14:34  -138.239162c -3.05  -2.25
iter:  14 03:15:49  -138.155659c -3.04  -2.34
iter:  15 03:17:05  -138.192396c -3.52  -2.46
iter:  16 03:18:21  -138.158011c -3.51  -2.54
iter:  17 03:19:36  -138.075492c -3.76  -2.55
iter:  18 03:20:51  -138.087560c -3.97  -2.76
iter:  19 03:22:06  -138.056421c -4.41  -2.78
iter:  20 03:23:21  -138.054100c -4.67  -3.02
iter:  21 03:24:37  -138.053802c -4.34  -3.10
iter:  22 03:25:53  -138.055268c -4.93  -3.17
iter:  23 03:27:10  -138.049654c -5.03  -3.22
iter:  24 03:28:25  -138.048154c -5.53  -3.42
iter:  25 03:29:40  -138.048686c -5.42  -3.52
iter:  26 03:30:55  -138.047736c -5.96  -3.61
iter:  27 03:32:11  -138.047792c -6.31  -3.77
iter:  28 03:33:27  -138.047812c -5.92  -3.82
iter:  29 03:34:36  -138.047736c -6.61  -4.00c
iter:  30 03:35:42  -138.047940c -6.72  -4.05c
iter:  31 03:36:51  -138.047796c -6.38  -4.01c
iter:  32 03:37:59  -138.047642c -6.64  -4.22c
iter:  33 03:39:16  -138.047709c -7.50c -4.40c

Converged after 33 iterations.

Dipole moment: (-155.509801, 1.916153, 0.068739) |e|*Ang

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

Kinetic:       -234.975048
Potential:      +30.455677
External:        +0.000000
XC:             +71.207547
Entropy (-ST):   -2.663946
Local:           -3.403912
--------------------------
Free energy:   -139.379682
Extrapolated:  -138.047709

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.42826    1.51249
  0   358     -0.41760    1.47211
  0   359     -0.40167    1.40797
  0   360     -0.34147    1.13139

  1   357     -0.36003    1.22122
  1   358     -0.34800    1.16331
  1   359     -0.32297    1.03962
  1   360     -0.30564    0.95304


Fermi level: -0.31504

No gap

Forces in eV/Ang:
  0 Au   -0.32438    0.08957   -0.31070
  1 Pd    0.05030    0.13880    0.18772
  2 Pd    0.11864   -0.02243    0.03300
  3 Pd    0.07527   -0.11226    0.01330
  4 Pd   -0.04896    0.11947   -0.19768
  5 Pd   -0.19546    0.05015   -0.31721
  6 Pd   -0.19251    0.13345    0.04118
  7 Au   -0.14462    0.36856    0.29142
  8 Au    0.05201   -0.04670    0.03361
  9 Pd    0.14361   -0.11351    0.25565
 10 Pd    0.06178    0.04674    0.23286
 11 Pd    0.08125   -0.07661   -0.03629
 12 Pd    0.04060    0.07081    0.10781
 13 Pd    0.02875    0.00945   -0.10249
 14 Pd   -0.17028    0.11597    0.07472
 15 Pd    0.10690   -0.02226    0.01924
 16 Pd    0.13525    0.24406    0.02772
 17 Pd    0.04852   -0.04148    0.06195
 18 Pd    0.14677    0.08631    0.20908
 19 Pd   -0.05809   -0.19466    0.19941
 20 Pd   -0.15722    0.22833   -0.07237
 21 Pd    0.07683   -0.14317   -0.09305
 22 Pd   -0.02210    0.28910   -0.15604
 23 Pd   -0.06474    0.10138   -0.50818
 24 Au   -0.00539   -0.00362   -0.05182
 25 Pd   -0.06391   -0.02154    0.31831
 26 Au    0.62256   -0.08138   -0.46881
 27 Au    0.04342   -0.47970   -0.35234
 28 Pd    0.06076    0.00549   -0.13629
 29 Pd    0.03974   -0.05036   -0.07550
 30 Pd   -0.42578   -0.06818    0.23270
 31 Pd   -0.07124    0.28670    0.06810
 32 Pd    0.13617   -0.21900    0.47029
 33 Pd    0.10584    0.01719    0.22195
 34 Pd   -0.04723   -0.06680   -0.07694
 35 Pd    0.02640   -0.01069    0.12261
 36 Pd    0.10779   -0.07475   -0.50481
 37 Pd   -0.17418    0.00002   -0.13753
 38 Pd    0.09256   -0.04282   -0.14184
 39 Pd   -0.18396    0.09183   -0.07999
 40 Pd   -0.28891   -0.26535   -0.16762
 41 Au   -0.13292    0.32224   -0.24380
 42 Au    0.12466   -0.54737    0.58189
 43 Au    0.45620    0.12240    0.66087
 44 Pd    0.25925   -0.18082   -0.01428
 45 Pd   -0.03548   -0.01138   -0.10024
 46 Pd   -0.15102   -0.03951   -0.43462
 47 Au   -0.28334   -0.00186    0.37136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.248448    0.008957    9.968930    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081102    2.212525   10.018772    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.599970    4.028606   10.822686    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.800447    1.820978   10.820716    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275989    3.676356   11.619005    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.466154    1.470778   11.607053    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.954414    3.311313   12.462278    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.164017    1.136178   12.487302    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695714    2.926857   13.280907    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909689    0.721531   13.303111    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389471    2.569760   14.120219    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.596231    0.358780   14.093304    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.080132    2.205726   14.927100    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.283761    0.000945   14.906070    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.775892    1.843802   15.743178    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598796    4.028623   15.737630    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499225    1.490169   16.557865    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.285738    3.660260   16.561288    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193156    1.107953   17.395388    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.967856    3.278502   17.394421    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.879605    0.755715   18.186629    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698197    2.917210   18.184561    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.585897    0.395350   18.997649    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.376819    2.575224   18.962435    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.870719    4.396928    9.994818    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.660054    6.593781   10.031831    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.240735    8.420002   10.772505    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.387635    6.181524   10.784152    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.877334    8.062247   11.625144    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.080046    5.858018   11.631223    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.521460    7.688440   12.481430    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.761727    5.525283   12.464970    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.294503    7.306917   13.324575    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.496284    5.131891   13.299742    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.968942    6.955696   14.089239    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.181119    4.762662   14.109195    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677223    6.588460   14.865838    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.853841    4.397292   14.902567    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.392549    6.225212   15.721522    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.160083    8.437322   15.727708    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.047181    5.836519   16.538331    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.857966    8.093923   16.530713    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.781318    5.441875   17.432669    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.609657    7.707497   17.440567    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.511625    5.112090   18.192438    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.277338    7.327679   18.183842    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163377    4.759780   18.969791    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.945331    6.962190   19.050389    ( 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 03:41:28  -145.706130  -1.43
iter:   2 03:42:50  -176.058921  -1.28  -1.82
iter:   3 03:44:13  -141.357638  -1.81  -1.50
iter:   4 03:45:35  -138.965663  -2.29  -2.07
iter:   5 03:46:58  -138.718428  -3.08  -2.35
iter:   6 03:48:20  -138.757907c -3.01  -2.44
iter:   7 03:49:48  -138.440057c -3.64  -2.37
iter:   8 03:51:18  -138.398299  -3.37  -2.67
iter:   9 03:52:41  -138.375787c -3.88  -2.81
iter:  10 03:53:59  -138.376084c -4.34  -2.96
iter:  11 03:55:17  -138.370358c -4.80  -3.00
iter:  12 03:56:36  -138.369948c -4.78  -3.07
iter:  13 03:57:57  -138.370770c -4.67  -3.12
iter:  14 03:59:17  -138.365754c -4.84  -3.15
iter:  15 04:00:37  -138.365528c -5.28  -3.38
iter:  16 04:01:52  -138.366190c -5.48  -3.44
iter:  17 04:03:05  -138.366532c -5.40  -3.54
iter:  18 04:04:16  -138.364892c -5.65  -3.45
iter:  19 04:05:25  -138.365072c -5.86  -3.71
iter:  20 04:06:31  -138.364513c -6.03  -3.70
iter:  21 04:07:36  -138.364289c -6.13  -3.83
iter:  22 04:08:46  -138.364488c -6.06  -3.92
iter:  23 04:09:55  -138.364220c -6.51  -4.02c
iter:  24 04:11:05  -138.364262c -6.68  -4.05c
iter:  25 04:12:16  -138.364249c -6.99  -4.11c
iter:  26 04:13:27  -138.364211c -7.18  -4.20c
iter:  27 04:14:38  -138.364195c -7.14  -4.26c
iter:  28 04:15:49  -138.364284c -7.28  -4.37c
iter:  29 04:16:59  -138.364194c -7.34  -4.41c
iter:  30 04:18:09  -138.364240c -7.56c -4.39c

Converged after 30 iterations.

Dipole moment: (-158.914382, 2.663543, 0.070273) |e|*Ang

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

Kinetic:       -245.219430
Potential:      +39.180516
External:        +0.000000
XC:             +72.410816
Entropy (-ST):   -2.662354
Local:           -3.404965
--------------------------
Free energy:   -139.695416
Extrapolated:  -138.364240

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43464    1.50502
  0   358     -0.42394    1.46409
  0   359     -0.40463    1.38508
  0   360     -0.34990    1.13158

  1   357     -0.36636    1.21141
  1   358     -0.35171    1.14048
  1   359     -0.32946    1.03014
  1   360     -0.31741    0.96992


Fermi level: -0.32343

No gap

Forces in eV/Ang:
  0 Au   -0.00104   -0.02364    0.10400
  1 Pd    0.02154   -0.01317    0.18733
  2 Pd   -0.03615   -0.03215    0.06510
  3 Pd    0.01320    0.01992    0.04959
  4 Pd   -0.05831    0.03393   -0.07018
  5 Pd   -0.04146    0.02236   -0.18119
  6 Pd    0.01094    0.07153    0.01696
  7 Au   -0.00007   -0.14718   -0.12930
  8 Au   -0.00283    0.03738    0.00344
  9 Pd   -0.01440   -0.05504    0.02147
 10 Pd   -0.01736    0.05603    0.06651
 11 Pd    0.05547    0.07226   -0.01008
 12 Pd    0.01778    0.05710    0.11907
 13 Pd   -0.05328   -0.02673    0.11067
 14 Pd   -0.05169    0.15034   -0.00564
 15 Pd   -0.02425    0.05230    0.00915
 16 Pd    0.09770   -0.04340   -0.09307
 17 Pd    0.06696   -0.05932   -0.09495
 18 Pd    0.07574    0.04781    0.12442
 19 Pd   -0.03509   -0.05955    0.13818
 20 Pd   -0.06940    0.01972    0.00684
 21 Pd    0.02533   -0.13460   -0.02885
 22 Pd   -0.09081    0.11413   -0.15511
 23 Pd   -0.01020    0.03458   -0.23744
 24 Au    0.05997   -0.02288    0.02359
 25 Pd   -0.01981   -0.02689    0.19299
 26 Au   -0.04813   -0.07803   -0.13550
 27 Au    0.06864    0.11276   -0.12594
 28 Pd    0.01292    0.03792   -0.09344
 29 Pd   -0.03356    0.01017   -0.07012
 30 Pd    0.10803    0.07637   -0.11327
 31 Pd   -0.07436   -0.05558   -0.03204
 32 Pd   -0.00126    0.00955   -0.14447
 33 Pd    0.07556   -0.03328   -0.01280
 34 Pd   -0.00361   -0.03500    0.01096
 35 Pd   -0.01480   -0.09610   -0.01878
 36 Pd   -0.01315   -0.04932    0.24034
 37 Pd    0.00331    0.04919    0.04466
 38 Pd   -0.09315   -0.00225    0.05845
 39 Pd   -0.08369    0.04316    0.04653
 40 Pd    0.10702   -0.00575   -0.00163
 41 Au    0.12227   -0.21251    0.08072
 42 Au   -0.03253    0.08783    0.20891
 43 Au   -0.06268   -0.03093    0.21748
 44 Pd    0.10494   -0.03801   -0.05179
 45 Pd    0.11644    0.00906   -0.05375
 46 Pd   -0.04651   -0.02313   -0.22523
 47 Au   -0.13046    0.08061   -0.02881

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.242436    0.008059    9.974396    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.084319    2.213642   10.042210    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598263    4.024762   10.830245    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.803227    1.821065   10.826259    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268866    3.682156   11.607908    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.458167    1.474080   11.581916    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.952082    3.321386   12.464840    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.161379    1.127150   12.478782    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.696358    2.930003   13.281887    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.910762    0.713583   13.310057    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388739    2.576600   14.131563    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603639    0.365111   14.091566    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082770    2.213117   14.941788    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278589   -0.001741   14.916036    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767270    1.861981   15.743935    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.598149    4.033809   15.738958    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512128    1.489969   16.548421    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293778    3.653165   16.552266    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203921    1.114634   17.412490    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.963048    3.268596   17.412818    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.869327    0.761976   18.186044    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702302    2.900218   18.179785    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.575788    0.412809   18.978231    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374552    2.580764   18.927811    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.877032    4.394417    9.996397    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656773    6.590515   10.058249    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246914    8.410181   10.749494    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.395762    6.184852   10.764281    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879820    8.066400   11.612677    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077181    5.858189   11.622355    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.525263    7.695363   12.473555    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.752482    5.524557   12.462784    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296845    7.303954   13.317687    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.506285    5.128645   13.302410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967697    6.950739   14.089011    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180018    4.752195   14.109417    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677778    6.581828   14.882347    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.851026    4.402550   14.904839    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.384275    6.224193   15.725190    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147792    8.443606   15.731226    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.053366    5.831078   16.535108    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.868617    8.077068   16.534907    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.780108    5.441308   17.465584    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.611256    7.706417   17.475834    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.527558    5.104739   18.186642    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.289138    7.328440   18.176273    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.155659    4.756589   18.937810    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.926233    6.970773   19.054065    ( 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 04:19:52  -139.697993  -2.16
iter:   2 04:21:03  -147.750193  -1.99  -2.22
iter:   3 04:22:13  -139.103741  -2.41  -1.83
iter:   4 04:23:25  -138.483010  -3.09  -2.39
iter:   5 04:24:34  -138.469662  -3.74  -2.93
iter:   6 04:25:44  -138.457439c -4.27  -2.94
iter:   7 04:26:54  -138.457143c -4.59  -3.14
iter:   8 04:28:04  -138.449123c -4.53  -3.10
iter:   9 04:29:16  -138.449512c -4.99  -3.39
iter:  10 04:30:26  -138.448504c -5.28  -3.44
iter:  11 04:31:36  -138.448413c -5.44  -3.52
iter:  12 04:32:48  -138.448042c -5.37  -3.63
iter:  13 04:33:56  -138.448071c -5.79  -3.73
iter:  14 04:35:05  -138.448053c -6.08  -3.84
iter:  15 04:36:08  -138.447730c -6.05  -3.83
iter:  16 04:37:11  -138.447670c -6.22  -4.11c
iter:  17 04:38:14  -138.447568c -6.41  -3.95
iter:  18 04:39:18  -138.447455c -6.93  -4.29c
iter:  19 04:40:21  -138.447415c -6.84  -4.33c
iter:  20 04:41:36  -138.447441c -7.21  -4.42c
iter:  21 04:42:56  -138.447398c -7.13  -4.42c
iter:  22 04:44:16  -138.447377c -7.61c -4.58c

Converged after 22 iterations.

Dipole moment: (-159.034172, 2.608301, 0.070418) |e|*Ang

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

Kinetic:       -244.606204
Potential:      +38.521593
External:        +0.000000
XC:             +72.382049
Entropy (-ST):   -2.651161
Local:           -3.419235
--------------------------
Free energy:   -139.772957
Extrapolated:  -138.447377

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.43792    1.49797
  0   358     -0.42478    1.44694
  0   359     -0.40736    1.37460
  0   360     -0.35336    1.12313

  1   357     -0.36919    1.20019
  1   358     -0.35444    1.12847
  1   359     -0.33204    1.01716
  1   360     -0.32361    0.97504


Fermi level: -0.32860

No gap

Forces in eV/Ang:
  0 Au    0.03434   -0.02034    0.04546
  1 Pd    0.02402   -0.02825    0.10484
  2 Pd   -0.01333    0.02110    0.03270
  3 Pd   -0.03973    0.00515    0.04412
  4 Pd   -0.02981   -0.02498   -0.01632
  5 Pd    0.01184    0.03294   -0.07485
  6 Pd    0.00144   -0.02120    0.05310
  7 Au    0.01100   -0.05462    0.02980
  8 Au   -0.00810    0.01612    0.01212
  9 Pd   -0.04497   -0.01157   -0.03412
 10 Pd    0.02267   -0.02714   -0.09662
 11 Pd    0.00670    0.02417   -0.00516
 12 Pd   -0.01369   -0.02698   -0.03447
 13 Pd   -0.01452   -0.02303    0.06074
 14 Pd    0.03427   -0.01901   -0.00160
 15 Pd   -0.05919    0.03975    0.03967
 16 Pd    0.00377   -0.11499   -0.12080
 17 Pd    0.04125   -0.00027   -0.14865
 18 Pd   -0.00818   -0.03448    0.09236
 19 Pd    0.03447    0.04156    0.10812
 20 Pd    0.01091   -0.03983    0.00235
 21 Pd   -0.02299    0.00116   -0.03797
 22 Pd   -0.08275    0.03386   -0.07423
 23 Pd    0.00853   -0.00574   -0.06902
 24 Au    0.03400   -0.02937   -0.00061
 25 Pd    0.00642   -0.03541    0.06597
 26 Au   -0.05640   -0.01895   -0.07286
 27 Au    0.01766    0.08382   -0.07644
 28 Pd   -0.02214    0.03062   -0.02298
 29 Pd   -0.02133    0.01076   -0.05230
 30 Pd    0.08393    0.00220    0.02368
 31 Pd   -0.00350   -0.02262    0.06190
 32 Pd   -0.01876    0.01944   -0.12589
 33 Pd    0.00115    0.03873   -0.06936
 34 Pd    0.00414    0.01328    0.00956
 35 Pd   -0.01389   -0.01021   -0.04566
 36 Pd   -0.01124   -0.00419    0.14140
 37 Pd    0.03990    0.05088    0.08912
 38 Pd   -0.02579    0.02330    0.03442
 39 Pd    0.02516   -0.00432    0.01341
 40 Pd    0.10551    0.03657   -0.03452
 41 Au    0.02852   -0.06777    0.01098
 42 Au   -0.01451    0.02726    0.15219
 43 Au   -0.03107   -0.02004    0.13854
 44 Pd   -0.01816    0.01958   -0.04542
 45 Pd    0.03403    0.02112   -0.03575
 46 Pd    0.01121   -0.01164   -0.07362
 47 Au   -0.05957    0.07656   -0.02365

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.241985    0.005567    9.980080    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.089733    2.211218   10.069010    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596852    4.026314   10.838424    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798990    1.820689   10.835222    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.261122    3.681776   11.599156    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.454910    1.480889   11.557688    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.949379    3.323330   12.474361    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160533    1.119348   12.483264    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695913    2.933148   13.284466    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.905813    0.707633   13.310159    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.392592    2.575501   14.123503    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.608299    0.370357   14.089739    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.082094    2.212506   14.943153    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.274741   -0.006167   14.927960    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.767476    1.867102   15.744769    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.589991    4.041591   15.745728    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518969    1.474903   16.526706    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.303611    3.650029   16.526812    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.208257    1.112775   17.435241    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.965905    3.269177   17.438360    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865480    0.760657   18.185413    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.701137    2.892519   18.171198    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.559115    0.427595   18.957955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.374319    2.583037   18.898893    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.884535    4.388947    9.996341    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655849    6.583648   10.081609    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.247231    8.402743   10.724750    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.401963    6.193806   10.741404    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.878010    8.072696   11.603049    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.073271    5.859362   11.610235    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534986    7.697559   12.476716    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747732    5.523882   12.472163    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296302    7.303486   13.300867    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.511328    5.133541   13.295162    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967362    6.950206   14.089568    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.177763    4.746608   14.103822    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.677415    6.577911   14.904767    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.854221    4.412299   14.917856    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.378224    6.226921   15.730315    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.145087    8.446272   15.733740    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.068739    5.831811   16.526834    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.875544    8.063837   16.535555    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.778765    5.439431   17.507372    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.611964    7.704253   17.517256    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533499    5.103059   18.177374    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298376    7.331833   18.166906    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.152879    4.753194   18.909961    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.906961    6.985673   19.055779    ( 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 04:46:12  -139.191029  -2.22
iter:   2 04:47:24  -146.325214  -2.15  -2.32
iter:   3 04:48:34  -138.936984  -2.59  -1.86
iter:   4 04:49:44  -138.528052  -3.28  -2.49
iter:   5 04:50:53  -138.511407  -3.81  -2.97
iter:   6 04:52:01  -138.502242c -4.40  -3.03
iter:   7 04:53:01  -138.500071c -4.55  -3.19
iter:   8 04:53:56  -138.498351c -4.86  -3.28
iter:   9 04:54:55  -138.497802c -5.18  -3.44
iter:  10 04:55:53  -138.497239c -5.27  -3.59
iter:  11 04:56:53  -138.497259c -5.49  -3.74
iter:  12 04:58:09  -138.497044c -5.92  -3.82
iter:  13 04:59:27  -138.497069c -6.09  -3.88
iter:  14 05:00:47  -138.497118c -6.16  -3.99
iter:  15 05:02:06  -138.496856c -6.26  -3.86
iter:  16 05:03:25  -138.496752c -6.63  -4.15c
iter:  17 05:04:44  -138.496774c -6.92  -4.23c
iter:  18 05:06:03  -138.496734c -6.88  -4.27c
iter:  19 05:07:22  -138.496816c -7.15  -4.37c
iter:  20 05:08:41  -138.496771c -7.16  -4.42c
iter:  21 05:10:00  -138.496808c -7.39  -4.34c
iter:  22 05:11:19  -138.496803c -7.56c -4.54c

Converged after 22 iterations.

Dipole moment: (-158.449904, 2.640312, 0.068236) |e|*Ang

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

Kinetic:       -244.646002
Potential:      +38.494325
External:        +0.000000
XC:             +72.370239
Entropy (-ST):   -2.637344
Local:           -3.396693
--------------------------
Free energy:   -139.815475
Extrapolated:  -138.496803

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44345    1.49411
  0   358     -0.42712    1.42992
  0   359     -0.41094    1.36176
  0   360     -0.35921    1.11966

  1   357     -0.37456    1.19451
  1   358     -0.36092    1.12810
  1   359     -0.33678    1.00813
  1   360     -0.32871    0.96779


Fermi level: -0.33516

No gap

Forces in eV/Ang:
  0 Au    0.02462    0.00266    0.00085
  1 Pd    0.00726   -0.01572    0.00977
  2 Pd   -0.00434    0.03870   -0.00414
  3 Pd   -0.03028   -0.00030    0.02521
  4 Pd    0.00590   -0.00686   -0.00086
  5 Pd    0.02301   -0.00527    0.00384
  6 Pd    0.01390   -0.00481    0.05249
  7 Au   -0.00116   -0.01785    0.04650
  8 Au   -0.00075   -0.00251    0.03907
  9 Pd   -0.01459    0.00692   -0.02921
 10 Pd   -0.03227   -0.01382   -0.11232
 11 Pd   -0.03159   -0.03440   -0.05177
 12 Pd    0.03570   -0.04531    0.00490
 13 Pd    0.03707   -0.04668    0.03263
 14 Pd    0.01640   -0.07397   -0.01632
 15 Pd    0.00209   -0.01922   -0.01042
 16 Pd   -0.02533   -0.02806   -0.04931
 17 Pd   -0.01203    0.00590   -0.07779
 18 Pd   -0.02530   -0.02165    0.00335
 19 Pd    0.02780    0.00946    0.00399
 20 Pd    0.02303   -0.00988   -0.00019
 21 Pd   -0.00804    0.05250   -0.01756
 22 Pd   -0.03800   -0.00832    0.01331
 23 Pd   -0.00801   -0.01461   -0.02061
 24 Au    0.00156   -0.02189    0.02263
 25 Pd    0.00774   -0.01661   -0.00825
 26 Au   -0.01717    0.01837   -0.02781
 27 Au   -0.00565   -0.01157   -0.03783
 28 Pd   -0.00930    0.00447    0.03841
 29 Pd    0.02211   -0.01770   -0.02337
 30 Pd   -0.01406   -0.01743    0.07688
 31 Pd    0.00080    0.01333    0.07852
 32 Pd    0.00033    0.00639   -0.01869
 33 Pd   -0.03621    0.04216   -0.01379
 34 Pd   -0.00280    0.03681   -0.02902
 35 Pd    0.01057    0.06765   -0.05648
 36 Pd    0.00881    0.03696    0.04453
 37 Pd    0.02080   -0.01756    0.07017
 38 Pd    0.03949    0.02718   -0.03115
 39 Pd    0.04338   -0.02066   -0.04240
 40 Pd    0.02178    0.03543   -0.02328
 41 Au   -0.00779    0.00411   -0.02724
 42 Au   -0.01206    0.03747    0.10341
 43 Au   -0.01935   -0.00518    0.05463
 44 Pd   -0.03476    0.01675   -0.01227
 45 Pd   -0.03487   -0.00633   -0.00693
 46 Pd    0.01768    0.01362    0.00737
 47 Au    0.00550    0.03155    0.01036

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.244027    0.005221    9.982456    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092343    2.208877   10.080006    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595647    4.030900   10.840943    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.794744    1.820627   10.841316    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.259005    3.681890   11.595247    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.455772    1.482168   11.548674    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950255    3.324986   12.483517    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.159753    1.113652   12.488446    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.695835    2.934061   13.290212    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903111    0.705862   13.307653    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.389014    2.574796   14.109477    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.606525    0.368176   14.082351    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.087079    2.207916   14.946846    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.277781   -0.013604   14.936483    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.768035    1.861990   15.742942    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588497    4.041640   15.745962    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519475    1.468186   16.514215    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305522    3.648823   16.509967    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.207859    1.110862   17.443384    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.969163    3.268672   17.447389    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.865776    0.760251   18.185174    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700632    2.894579   18.166342    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.548971    0.432701   18.951996    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372820    2.582627   18.884022    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887430    4.384552    9.999580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656057    6.579522   10.090127    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246069    8.401793   10.711989    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.404002    6.194856   10.728281    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.876907    8.075312   11.603771    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.074801    5.857349   11.603137    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535941    7.697086   12.485713    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.745145    5.525249   12.483741    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.296647    7.303718   13.293663    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.509523    5.139338   13.292393    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966709    6.953936   14.085899    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178467    4.752259   14.095409    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.678558    6.580674   14.918280    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857057    4.412957   14.929988    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.380527    6.230796   15.728039    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.147866    8.445301   15.729444    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.075867    5.835579   16.521619    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877988    8.058426   16.533035    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.776668    5.443970   17.535153    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.609766    7.702911   17.539076    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.533151    5.103540   18.172849    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297960    7.331832   18.162738    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.153183    4.753687   18.899411    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.900290    6.994346   19.058053    ( 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 05:13:17  -138.575679  -2.71
iter:   2 05:14:36  -138.644271  -3.41  -2.86
iter:   3 05:15:55  -138.660965c -3.67  -2.70
iter:   4 05:17:13  -138.519792c -4.21  -2.65
iter:   5 05:18:30  -138.516287c -4.80  -3.24
iter:   6 05:19:48  -138.514979c -4.95  -3.35
iter:   7 05:21:05  -138.514485c -5.04  -3.48
iter:   8 05:22:24  -138.514565c -5.39  -3.63
iter:   9 05:23:42  -138.514218c -5.53  -3.73
iter:  10 05:24:59  -138.515190c -5.84  -3.84
iter:  11 05:26:18  -138.514019c -5.94  -3.69
iter:  12 05:27:35  -138.513961c -6.25  -4.02c
iter:  13 05:28:52  -138.513830c -6.53  -4.15c
iter:  14 05:30:08  -138.513818c -6.57  -4.25c
iter:  15 05:31:26  -138.513744c -6.71  -4.36c
iter:  16 05:32:44  -138.513831c -7.11  -4.46c
iter:  17 05:34:02  -138.513759c -7.36  -4.39c
iter:  18 05:35:19  -138.513789c -7.58c -4.47c

Converged after 18 iterations.

Dipole moment: (-158.052843, 2.886628, 0.067333) |e|*Ang

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

Kinetic:       -244.328431
Potential:      +38.166541
External:        +0.000000
XC:             +72.349981
Entropy (-ST):   -2.632732
Local:           -3.385513
--------------------------
Free energy:   -139.830155
Extrapolated:  -138.513789

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44442    1.48739
  0   358     -0.42914    1.42703
  0   359     -0.41263    1.35723
  0   360     -0.36178    1.11888

  1   357     -0.37709    1.19354
  1   358     -0.36368    1.12824
  1   359     -0.33831    1.00208
  1   360     -0.32955    0.95832


Fermi level: -0.33789

No gap

Forces in eV/Ang:
  0 Au    0.01217   -0.00727    0.00471
  1 Pd   -0.00575   -0.00075   -0.00771
  2 Pd   -0.00150    0.01313    0.01297
  3 Pd   -0.00150    0.00032    0.02443
  4 Pd    0.02101    0.00031    0.00266
  5 Pd    0.00591   -0.00584    0.02354
  6 Pd    0.00288   -0.01137    0.03278
  7 Au    0.00494    0.01092    0.03610
  8 Au   -0.00643   -0.00588   -0.00209
  9 Pd   -0.01073    0.01547   -0.03526
 10 Pd    0.00374   -0.01465   -0.05596
 11 Pd   -0.01708   -0.02523   -0.02808
 12 Pd   -0.00290   -0.01575   -0.00610
 13 Pd    0.02153   -0.00201    0.01112
 14 Pd    0.01809   -0.06547    0.00072
 15 Pd    0.00603    0.00066    0.00392
 16 Pd   -0.02514   -0.00075   -0.01822
 17 Pd   -0.01222    0.01526   -0.03284
 18 Pd   -0.01480   -0.01418   -0.03575
 19 Pd    0.00703    0.01191   -0.03210
 20 Pd    0.00829   -0.00297   -0.02491
 21 Pd    0.00130    0.04406   -0.02498
 22 Pd   -0.01020   -0.01231    0.02277
 23 Pd   -0.01058   -0.00447   -0.01054
 24 Au   -0.00831   -0.00993    0.03552
 25 Pd    0.00215    0.00672   -0.00350
 26 Au    0.00732    0.00072    0.00436
 27 Au   -0.00080   -0.02582   -0.00156
 28 Pd   -0.01018   -0.01380    0.02111
 29 Pd    0.01429    0.00064   -0.01900
 30 Pd   -0.02177   -0.02459    0.02796
 31 Pd    0.00762    0.01234    0.04884
 32 Pd    0.00684   -0.00018   -0.02588
 33 Pd   -0.02697    0.02739   -0.00455
 34 Pd    0.00228    0.01112   -0.02288
 35 Pd    0.01505    0.03145   -0.02269
 36 Pd    0.00787    0.00474    0.02149
 37 Pd    0.01201   -0.01097    0.05581
 38 Pd    0.03389   -0.00014   -0.01742
 39 Pd    0.03813   -0.01995   -0.01622
 40 Pd   -0.01577    0.00863    0.00123
 41 Au   -0.01631    0.03275   -0.01125
 42 Au   -0.01006    0.01781    0.04722
 43 Au   -0.01634    0.01257    0.01200
 44 Pd   -0.01270    0.00082   -0.01638
 45 Pd   -0.02595   -0.01115   -0.01283
 46 Pd    0.01024    0.01335    0.00335
 47 Au    0.00942    0.01100    0.01680

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Au     6.246479    0.003612    9.985307    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.092688    2.207827   10.085313    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594590    4.033990   10.844799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.793240    1.820867   10.847862    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.260666    3.682352   11.593333    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.456325    1.482176   11.546592    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.950966    3.324606   12.491915    ( 0.0000,  0.0000,  0.0000)
   7 Au     7.160252    1.111685   12.494317    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.694760    2.933970   13.291721    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900277    0.706871   13.301677    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388513    2.572901   14.097064    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604175    0.364645   14.075606    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.088266    2.204745   14.948406    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281262   -0.016591   14.942486    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.770430    1.852219   15.742492    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588383    4.042683   15.747033    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.517115    1.464980   16.505728    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305360    3.650037   16.497743    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206491    1.108563   17.442586    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970929    3.269715   17.447695    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.866191    0.759850   18.181265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.700932    2.900185   18.160321    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.542659    0.434222   18.951162    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.370600    2.582306   18.874052    ( 0.0000,  0.0000,  0.0000)
  24 Au     9.887987    4.381221   10.006340    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.656184    6.578762   10.095290    ( 0.0000,  0.0000,  0.0000)
  26 Au     7.246360    8.400414   10.706309    ( 0.0000,  0.0000,  0.0000)
  27 Au     5.405526    6.192784   10.721766    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875070    8.074626   11.605794    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076932    5.857021   11.596772    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.534453    7.694075   12.491559    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.744519    5.526923   12.494789    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.297784    7.303838   13.285167    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.505868    5.145138   13.290429    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.966815    6.956339   14.081397    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180759    4.757487   14.088956    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.679961    6.581490   14.929276    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859927    4.412412   14.943311    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385172    6.231997   15.725532    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.153549    8.442514   15.726289    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.077359    5.837985   16.519908    ( 0.0000,  0.0000,  0.0000)
  41 Au     9.877848    8.058968   16.531483    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.774058    5.448986   17.554853    ( 0.0000,  0.0000,  0.0000)
  43 Au    12.605901    7.704039   17.551617    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.532533    5.103293   18.167980    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295512    7.330338   18.158497    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.154214    4.755505   18.893062    ( 0.0000,  0.0000,  0.0000)
  47 Au     8.897483    7.000159   19.061099    ( 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 05:37:17  -138.581510  -2.90
iter:   2 05:38:34  -138.778628  -3.41  -2.86
iter:   3 05:39:52  -138.624245c -3.66  -2.55
iter:   4 05:41:10  -138.526540c -4.34  -2.73
iter:   5 05:42:28  -138.523407c -4.97  -3.29
iter:   6 05:43:45  -138.522424c -5.11  -3.40
iter:   7 05:45:03  -138.522196c -5.25  -3.55
iter:   8 05:46:15  -138.522353c -5.51  -3.71
iter:   9 05:47:24  -138.522090c -5.81  -3.82
iter:  10 05:48:31  -138.522767c -6.02  -3.90
iter:  11 05:50:05  -138.521851c -5.99  -3.77
iter:  12 05:51:22  -138.521817c -6.38  -4.14c
iter:  13 05:52:35  -138.521724c -6.76  -4.25c
iter:  14 05:53:50  -138.521714c -6.77  -4.34c
iter:  15 05:55:10  -138.521673c -6.88  -4.47c
iter:  16 05:56:28  -138.521743c -7.31  -4.58c
iter:  17 05:57:46  -138.521691c -7.51c -4.49c

Converged after 17 iterations.

Dipole moment: (-158.057928, 3.105941, 0.066624) |e|*Ang

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

Kinetic:       -243.754241
Potential:      +37.674733
External:        +0.000000
XC:             +72.259036
Entropy (-ST):   -2.630661
Local:           -3.385889
--------------------------
Free energy:   -139.837021
Extrapolated:  -138.521691

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.44503    1.48364
  0   358     -0.43090    1.42769
  0   359     -0.41444    1.35816
  0   360     -0.36331    1.11853

  1   357     -0.37915    1.19577
  1   358     -0.36548    1.12923
  1   359     -0.33903    0.99770
  1   360     -0.33045    0.95485


Fermi level: -0.33949

No gap

Forces in eV/Ang:
  0 Au    0.00358   -0.00729    0.01369
  1 Pd   -0.00687   -0.00059   -0.00555
  2 Pd    0.00380    0.00044    0.00989
  3 Pd    0.00559   -0.00704   -0.00297
  4 Pd    0.01621    0.00240    0.00264
  5 Pd    0.00729   -0.00940    0.01566
  6 Pd   -0.00241    0.00334    0.01678
  7 Au   -0.00106    0.00608   -0.00717
  8 Au   -0.00137    0.00244    0.01780
  9 Pd   -0.00432    0.00585   -0.00966
 10 Pd   -0.00369    0.00974   -0.00254
 11 Pd    0.00012   -0.01305   -0.00224
 12 Pd   -0.00005    0.00386   -0.00206
 13 Pd    0.00373   -0.00188   -0.00857
 14 Pd    0.00538   -0.00918   -0.02076
 15 Pd    0.00336   -0.00096   -0.01605
 16 Pd   -0.00568    0.01541   -0.00603
 17 Pd   -0.00785    0.00099   -0.00372
 18 Pd   -0.00569    0.00058   -0.03956
 19 Pd   -0.00675    0.00113   -0.03459
 20 Pd   -0.00911    0.00787   -0.01208
 21 Pd    0.00066    0.00702   -0.01046
 22 Pd   -0.00222    0.00981    0.01818
 23 Pd   -0.00363    0.00288   -0.01341
 24 Au   -0.00301    0.00212    0.03298
 25 Pd   -0.00596    0.00625    0.00104
 26 Au    0.01091    0.00240    0.00468
 27 Au   -0.00124   -0.02280    0.00663
 28 Pd   -0.00178   -0.01432   -0.00633
 29 Pd    0.01031   -0.00218   -0.01302
 30 Pd   -0.00632   -0.00520    0.00441
 31 Pd    0.00025   -0.00227    0.02034
 32 Pd    0.00265   -0.00049   -0.00705
 33 Pd    0.00015   -0.00396    0.01211
 34 Pd    0.00277   -0.00766    0.00491
 35 Pd    0.01149    0.00534   -0.00566
 36 Pd    0.00349    0.00162    0.01560
 37 Pd    0.00658   -0.00986    0.02305
 38 Pd    0.01006    0.00112   -0.02000
 39 Pd    0.00752   -0.01573   -0.02517
 40 Pd   -0.00778    0.00195    0.00315
 41 Au   -0.00382    0.00428   -0.00128
 42 Au   -0.00980    0.01338    0.00927
 43 Au   -0.00278    0.01105   -0.01543
 44 Pd    0.00374    0.00412   -0.00745
 45 Pd   -0.01207   -0.00332   -0.00350
 46 Pd   -0.00222    0.00235    0.00149
 47 Au   -0.00652    0.00359    0.01856

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    40.985    40.985   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    136.429   136.429   1.3% ||
Hamiltonian:                                27.568     0.099   0.0% |
 Atomic:                                     9.982     8.636   0.1% |
  XC Correction:                             1.346     1.346   0.0% |
 Calculate atomic Hamiltonians:             12.393    12.393   0.1% |
 Communicate:                                0.008     0.008   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.051     0.051   0.0% |
 XC 3D grid:                                 5.034     5.034   0.0% |
LCAO initialization:                        97.108     0.189   0.0% |
 LCAO eigensolver:                           6.180     0.001   0.0% |
  Calculate projections:                     0.024     0.024   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 2.962     2.962   0.0% |
  Orbital Layouts:                           0.268     0.268   0.0% |
  Potential matrix:                          2.880     2.880   0.0% |
  Sum over cells:                            0.024     0.024   0.0% |
 LCAO to grid:                              89.559    89.559   0.8% |
 Set positions (LCAO WFS):                   1.179     0.341   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.576     0.576   0.0% |
  ST tci:                                    0.229     0.229   0.0% |
  mktci:                                     0.032     0.032   0.0% |
PWDescriptor:                                0.521     0.521   0.0% |
Redistribute:                                0.045     0.045   0.0% |
SCF-cycle:                               10427.923   460.237   4.3% |-|
 Davidson:                                8656.722  1596.920  14.8% |-----|
  Apply H:                                 893.068   878.710   8.1% |--|
   HMM T:                                   14.359    14.359   0.1% |
  Subspace diag:                          1404.039     0.039   0.0% |
   calc_h_matrix:                         1057.081   228.621   2.1% ||
    Apply H:                               828.460   814.307   7.5% |--|
     HMM T:                                 14.153    14.153   0.1% |
   diagonalize:                             33.711    33.711   0.3% |
   rotate_psi:                             313.209   313.209   2.9% ||
  calc. matrices:                         3343.442  1595.484  14.8% |-----|
   Apply H:                               1747.959  1720.106  15.9% |-----|
    HMM T:                                  27.853    27.853   0.3% |
  diagonalize:                             801.605   801.605   7.4% |--|
  rotate_psi:                              617.648   617.648   5.7% |-|
 Density:                                  831.222     0.007   0.0% |
  Atomic density matrices:                   2.383     2.383   0.0% |
  Mix:                                     310.432   310.432   2.9% ||
  Multipole moments:                         0.132     0.132   0.0% |
  Pseudo density:                          518.267   518.260   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              449.570     2.009   0.0% |
  Atomic:                                   79.490    52.612   0.5% |
   XC Correction:                           26.878    26.878   0.2% |
  Calculate atomic Hamiltonians:           251.110   251.110   2.3% ||
  Communicate:                               1.165     1.165   0.0% |
  Poisson:                                   1.121     1.121   0.0% |
  XC 3D grid:                              114.675   114.675   1.1% |
 Orthonormalize:                            30.171     0.003   0.0% |
  calc_s_matrix:                             4.957     4.957   0.0% |
  inverse-cholesky:                          0.833     0.833   0.0% |
  projections:                              17.830    17.830   0.2% |
  rotate_psi_s:                              6.548     6.548   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      58.983    58.983   0.5% |
-------------------------------------------------------------------
Total:                                             10789.563 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 05:58:08 2023
