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

User:   lacmarco@node026.cluster
Date:   Fri Mar 24 07:01:47 2023
Arch:   x86_64
Pid:    56491
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

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

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

Initialize ...

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

  Using partial waves for Pd as LCAO basis

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

  Using partial waves for Au as LCAO basis

Reference energy: -10381091.531122

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 222.29 MiB
  Calculator: 693.77 MiB
    Density: 69.76 MiB
      Arrays: 30.38 MiB
      Localized functions: 27.61 MiB
      Mixer: 11.77 MiB
    Hamiltonian: 20.54 MiB
      Arrays: 19.86 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.67 MiB
    Wavefunctions: 603.47 MiB
      Arrays psit_nG: 276.56 MiB
      Eigensolver: 308.63 MiB
      Projections: 2.87 MiB
      Projectors: 3.34 MiB
      PW-descriptor: 12.08 MiB

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

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

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Pd    Pd                 
                         Pd             Pd        
                   Pd             Pd              
             Pd     Pd      Pd     Au             
              Au      Pd     Pd                   
        Pd             Au             Au          
                PPd            APd                
          Pd             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Pd      Pd     Pd             
              Pd      Pd     Pd                   
        Pd             Au             Pd          
                AAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Pd     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792921    1.832204   15.735706    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.588107    4.030849   15.735706    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.485700    1.465763   16.555093    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.280886    3.664408   16.555093    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.178479    1.099323   17.374480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.973665    3.297968   17.374480    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 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 Au     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 Pd     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 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.178479    4.763731   19.013253    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.973665    6.962376   19.013253    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:   8.975931  11.353754  29.013253
  Angles:   90.000000  90.000000  50.768480

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:06:03  -178.144145
iter:   2 07:07:34  -166.599495  -1.30  -1.20
iter:   3 07:09:02  -160.426996  -1.56  -1.27
iter:   4 07:10:38  -186.702249  -0.62  -1.31
iter:   5 07:12:24  -147.691128  -1.09  -1.36
iter:   6 07:14:05  -142.109183  -1.84  -1.78
iter:   7 07:15:35  -142.588327  -2.24  -1.79
iter:   8 07:17:22  -138.870419  -2.07  -1.84
iter:   9 07:18:55  -138.059526  -2.51  -1.95
iter:  10 07:20:29  -138.182073  -2.52  -2.03
iter:  11 07:22:12  -137.897959c -2.96  -2.13
iter:  12 07:23:41  -137.846276c -3.35  -2.22
iter:  13 07:25:10  -137.808578c -3.27  -2.28
iter:  14 07:26:47  -137.672401c -3.21  -2.35
iter:  15 07:28:20  -137.689608c -3.37  -2.48
iter:  16 07:29:49  -137.516277c -3.53  -2.55
iter:  17 07:31:16  -137.497490c -3.92  -2.80
iter:  18 07:32:56  -137.517899c -4.02  -2.92
iter:  19 07:34:28  -137.495339c -4.52  -2.89
iter:  20 07:35:56  -137.490779c -4.75  -3.03
iter:  21 07:37:24  -137.489859c -4.60  -3.17
iter:  22 07:39:03  -137.488896c -5.14  -3.19
iter:  23 07:40:33  -137.487241c -5.30  -3.32
iter:  24 07:42:02  -137.487291c -5.22  -3.42
iter:  25 07:43:30  -137.490183c -5.13  -3.54
iter:  26 07:45:09  -137.486863c -5.69  -3.39
iter:  27 07:46:41  -137.486420c -6.50  -3.73
iter:  28 07:48:09  -137.486546c -6.01  -3.81
iter:  29 07:49:38  -137.486166c -6.23  -3.89
iter:  30 07:51:18  -137.486221c -6.63  -3.97
iter:  31 07:52:45  -137.486208c -6.56  -4.07c
iter:  32 07:55:46  -137.486441c -6.34  -4.21c
iter:  33 07:57:21  -137.486137c -7.00  -4.08c
iter:  34 07:59:10  -137.486184c -7.70c -4.55c

Converged after 34 iterations.

Dipole moment: (-157.889487, -0.680665, -0.049446) |e|*Ang

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

Kinetic:       -229.143665
Potential:      +27.424049
External:        +0.000000
XC:             +69.014488
Entropy (-ST):   -2.661137
Local:           -3.450488
--------------------------
Free energy:   -138.816752
Extrapolated:  -137.486184

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.35831    1.47221
  0   358     -0.34990    1.43893
  0   359     -0.32640    1.33940
  0   360     -0.30016    1.21859

  1   357     -0.29425    1.19031
  1   358     -0.29151    1.17704
  1   359     -0.27863    1.11406
  1   360     -0.23949    0.91899


Fermi level: -0.25572

No gap

Forces in eV/Ang:
  0 Pd    0.13058   -0.15708    0.32110
  1 Pd    0.20563   -0.10105    0.36706
  2 Au   -0.16737    0.15017   -0.49818
  3 Pd   -0.27210   -0.05668    0.07343
  4 Au    0.32026    0.13640   -0.57898
  5 Au   -0.10974   -0.33758   -0.58332
  6 Pd    0.05689   -0.00339   -0.04365
  7 Pd    0.11170    0.03670   -0.00518
  8 Pd   -0.18041   -0.06822    0.31379
  9 Pd    0.08065    0.26702   -0.00081
 10 Pd   -0.03623   -0.08532    0.26932
 11 Pd    0.00045    0.23070    0.19944
 12 Pd    0.18458    0.01093   -0.32475
 13 Pd   -0.05839    0.12022   -0.15016
 14 Pd   -0.02469    0.04746   -0.04748
 15 Pd   -0.04497   -0.19540   -0.16312
 16 Pd   -0.13309   -0.04155   -0.11712
 17 Au   -0.02046    0.16849    0.05218
 18 Au    0.14460   -0.24067    0.65753
 19 Pd    0.22379   -0.04205    0.27911
 20 Pd   -0.01438    0.00229   -0.12302
 21 Pd   -0.01514    0.00614   -0.10046
 22 Au   -0.02661    0.05495    0.05534
 23 Pd   -0.15092    0.10872   -0.18434
 24 Pd   -0.01667   -0.06436    0.42014
 25 Pd    0.04578    0.02815    0.43569
 26 Pd    0.02796    0.09454    0.01607
 27 Pd   -0.06038    0.19870   -0.06594
 28 Pd   -0.08562   -0.00064   -0.40476
 29 Pd    0.10600   -0.01144   -0.46915
 30 Pd   -0.10711   -0.00852   -0.24316
 31 Pd   -0.12274    0.00313   -0.21607
 32 Au   -0.17068    0.02586   -0.07391
 33 Pd   -0.01309   -0.02569    0.18868
 34 Au   -0.01327    0.00440    0.01619
 35 Pd    0.08113   -0.15663    0.12798
 36 Au    0.29024    0.08367   -0.21234
 37 Pd   -0.11870   -0.37558   -0.22577
 38 Pd    0.02094    0.07455    0.14243
 39 Pd    0.00006    0.10062    0.11855
 40 Pd   -0.05837    0.02438    0.22672
 41 Pd   -0.09948    0.15385    0.14156
 42 Au   -0.03588   -0.16745    0.81885
 43 Pd    0.19577   -0.05398    0.31834
 44 Pd    0.07251   -0.00496    0.02290
 45 Pd    0.10151   -0.11548   -0.09880
 46 Pd   -0.04089    0.14006   -0.31771
 47 Pd   -0.19953    0.03734   -0.32843

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.293944   -0.015708   10.032110    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.096635    2.188540   10.036706    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.571370    4.045866   10.769569    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.765711    1.826536   10.826730    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.312912    3.678049   11.580876    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.474725    1.432005   11.580441    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979354    3.297629   12.453795    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.189649    1.102993   12.457642    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.672472    2.924705   13.308925    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903393    0.759584   13.277465    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379670    2.556554   14.123865    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588151    0.389511   14.116877    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.094530    2.199739   14.883844    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.275047    0.012022   14.901304    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.790451    1.836950   15.730958    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.583610    4.011309   15.719394    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.472391    1.461608   16.543381    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.278840    3.681257   16.560311    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192939    1.075255   17.440233    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.996044    3.293763   17.402391    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893890    0.733111   18.181564    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.688999    2.932141   18.183820    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.585446    0.371936   19.018787    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.368201    2.575958   18.994819    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869591    4.390854   10.042014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671023    6.598750   10.043569    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.181275    8.437593   10.820994    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.377255    6.249364   10.812793    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.862696    8.061634   11.598297    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086672    5.861909   11.591858    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.553327    7.694406   12.433844    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.756577    5.496926   12.436553    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.263818    7.331403   13.270155    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.484390    5.127603   13.296415    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.972338    6.962816   14.098552    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.186592    4.748068   14.109731    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.695468    6.604302   14.895085    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.859388    4.359733   14.893743    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.385387    6.236949   15.749949    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178485    8.438202   15.747562    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.070235    5.865492   16.577765    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.861310    8.077083   16.569249    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.765263    5.479868   17.456365    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.583614    7.689859   17.406314    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.492951    5.129676   18.196156    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.291037    7.317269   18.183986    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.174390    4.777736   18.981482    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.953712    6.966110   18.980410    ( 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 08:02:11  -142.633080  -1.49
iter:   2 08:04:08  -145.087102  -1.73  -1.91
iter:   3 08:05:42  -142.571003  -2.02  -1.89
iter:   4 08:07:15  -138.266380  -2.70  -1.95
iter:   5 08:08:29  -138.066308  -3.05  -2.43
iter:   6 08:10:07  -137.880962  -3.40  -2.45
iter:   7 08:11:19  -137.962468c -3.42  -2.69
iter:   8 08:12:30  -137.836961c -3.83  -2.63
iter:   9 08:13:42  -137.833022c -4.26  -2.95
iter:  10 08:14:56  -137.830354c -4.62  -3.04
iter:  11 08:16:07  -137.834339c -4.83  -3.11
iter:  12 08:17:18  -137.827721c -4.77  -3.09
iter:  13 08:18:28  -137.826598c -4.63  -3.22
iter:  14 08:19:41  -137.826704c -5.17  -3.44
iter:  15 08:20:54  -137.827570c -5.59  -3.53
iter:  16 08:22:06  -137.825715c -5.27  -3.56
iter:  17 08:23:18  -137.825628c -5.43  -3.75
iter:  18 08:24:31  -137.825258c -5.82  -3.79
iter:  19 08:25:44  -137.825204c -6.47  -3.79
iter:  20 08:26:58  -137.824953c -6.37  -3.95
iter:  21 08:28:11  -137.824953c -6.17  -4.07c
iter:  22 08:29:24  -137.824807c -6.92  -4.20c
iter:  23 08:30:36  -137.824887c -7.02  -4.21c
iter:  24 08:31:49  -137.824918c -6.84  -4.36c
iter:  25 08:33:00  -137.825021c -6.99  -4.41c
iter:  26 08:34:05  -137.824967c -7.59c -4.60c

Converged after 26 iterations.

Dipole moment: (-155.057667, -0.328568, -0.046127) |e|*Ang

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

Kinetic:       -235.770086
Potential:      +33.087660
External:        +0.000000
XC:             +69.634477
Entropy (-ST):   -2.653930
Local:           -3.450053
--------------------------
Free energy:   -139.151932
Extrapolated:  -137.824967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36226    1.46352
  0   358     -0.34811    1.40619
  0   359     -0.32927    1.32467
  0   360     -0.30542    1.21423

  1   357     -0.29832    1.18014
  1   358     -0.29288    1.15370
  1   359     -0.28481    1.11403
  1   360     -0.24264    0.90400


Fermi level: -0.26190

No gap

Forces in eV/Ang:
  0 Pd    0.16337   -0.08878    0.11290
  1 Pd    0.14678   -0.10931    0.13714
  2 Au    0.10429   -0.11905   -0.09745
  3 Pd   -0.02340   -0.00499    0.05571
  4 Au   -0.13471    0.07115   -0.24192
  5 Au   -0.10816    0.14489   -0.24966
  6 Pd   -0.02769    0.07762    0.01247
  7 Pd   -0.09114    0.10170    0.04547
  8 Pd    0.11352    0.00624   -0.13130
  9 Pd    0.06715   -0.05297    0.01910
 10 Pd    0.03799   -0.00960   -0.18413
 11 Pd   -0.02415    0.02633   -0.05077
 12 Pd   -0.04802   -0.06255    0.08337
 13 Pd    0.04284    0.12197    0.04933
 14 Pd   -0.07006   -0.01841    0.06350
 15 Pd   -0.12309    0.05692    0.02674
 16 Pd    0.07681   -0.07736    0.05625
 17 Au    0.11997   -0.17839   -0.02625
 18 Au   -0.02176    0.04907    0.27362
 19 Pd    0.02178   -0.07856    0.11612
 20 Pd    0.04882    0.04361   -0.00831
 21 Pd    0.02922   -0.04887   -0.04118
 22 Au   -0.01667    0.04472    0.04097
 23 Pd   -0.12129    0.07140   -0.14534
 24 Pd   -0.05755   -0.06321    0.15711
 25 Pd   -0.00585    0.06056    0.15951
 26 Pd    0.05467   -0.01686    0.02388
 27 Pd    0.02114    0.01161   -0.01670
 28 Pd   -0.14495    0.00584   -0.16948
 29 Pd   -0.02472    0.10770   -0.21415
 30 Pd   -0.11370    0.03918    0.01332
 31 Pd   -0.04867    0.00635    0.06893
 32 Au    0.06015   -0.04498    0.00965
 33 Pd    0.06754   -0.19394   -0.11022
 34 Au    0.01198    0.00140   -0.02904
 35 Pd   -0.00340   -0.01044   -0.07414
 36 Au   -0.10757   -0.03794    0.16060
 37 Pd    0.00933    0.07831    0.07827
 38 Pd    0.01249    0.07764    0.02655
 39 Pd   -0.04914    0.07134   -0.06125
 40 Pd    0.14641   -0.02977   -0.08448
 41 Pd    0.10339   -0.08721   -0.01427
 42 Au    0.06847    0.01691    0.24268
 43 Pd    0.00186   -0.05268    0.15466
 44 Pd   -0.02470   -0.00331    0.01366
 45 Pd    0.03051   -0.06070    0.01447
 46 Pd   -0.02597    0.05979   -0.10823
 47 Pd   -0.14346    0.09817   -0.10570

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.316790   -0.030373   10.053929    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.119469    2.172896   10.062611    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579403    4.035628   10.744960    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.755818    1.824461   10.835275    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.305255    3.690077   11.536970    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.458991    1.440421   11.535501    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.977548    3.306774   12.454138    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.181725    1.116050   12.462915    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.681263    2.923665   13.301505    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913488    0.760260   13.279716    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383243    2.553182   14.108998    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585290    0.398671   14.116049    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.093641    2.192583   14.885277    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278617    0.029673   14.903249    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.781472    1.836000   15.737271    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567792    4.012975   15.718312    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.478050    1.451320   16.547012    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.292576    3.664439   16.558552    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.194129    1.074804   17.489962    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.004483    3.283319   17.423497    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.899321    0.738359   18.177361    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.692079    2.926489   18.176296    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582768    0.378691   19.025106    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.349829    2.587293   18.972713    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.862310    4.381653   10.071681    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671522    6.606690   10.073929    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.188509    8.438058   10.824254    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.378191    6.255937   10.809084    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.843216    8.062312   11.567561    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.086501    5.874422   11.554125    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.537002    7.698845   12.429075    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747580    5.497762   12.439107    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.266514    7.326728   13.269372    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.492083    5.103860   13.288233    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973417    6.963098   14.095520    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188307    4.742734   14.104256    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.690255    6.601975   14.908642    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857396    4.359235   14.897154    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.387420    6.248133   15.756829    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.172641    8.449318   15.743374    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.086126    5.862587   16.573639    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871011    8.070728   16.571251    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.772470    5.477505   17.506628    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.588950    7.682182   17.433029    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491907    5.129152   18.198380    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297319    7.307031   18.183127    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.170232    4.788508   18.960306    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.931433    6.978764   18.959255    ( 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 08:35:38  -140.102028  -1.92
iter:   2 08:36:42  -145.889701  -1.90  -2.09
iter:   3 08:37:47  -139.976305  -2.22  -1.88
iter:   4 08:39:10  -138.121054  -2.98  -2.17
iter:   5 08:40:33  -137.988327  -3.40  -2.68
iter:   6 08:41:55  -137.962183c -4.15  -2.82
iter:   7 08:43:17  -137.954670c -4.45  -2.99
iter:   8 08:44:40  -137.948635c -4.27  -3.06
iter:   9 08:46:04  -137.946357c -4.68  -3.21
iter:  10 08:47:26  -137.948466c -5.07  -3.33
iter:  11 08:48:53  -137.945550c -5.36  -3.34
iter:  12 08:50:16  -137.945359c -5.06  -3.46
iter:  13 08:51:39  -137.945469c -5.46  -3.68
iter:  14 08:53:05  -137.945604c -5.99  -3.74
iter:  15 08:54:30  -137.945140c -6.06  -3.80
iter:  16 08:55:56  -137.945226c -5.93  -3.90
iter:  17 08:57:21  -137.944834c -6.20  -4.03c
iter:  18 08:58:44  -137.944964c -6.71  -4.03c
iter:  19 08:59:56  -137.944868c -6.97  -4.18c
iter:  20 09:01:04  -137.944873c -6.86  -4.27c
iter:  21 09:02:05  -137.944766c -7.05  -4.30c
iter:  22 09:03:08  -137.944805c -7.26  -4.41c
iter:  23 09:04:10  -137.944754c -7.51c -4.56c

Converged after 23 iterations.

Dipole moment: (-155.999456, -0.557461, -0.044400) |e|*Ang

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

Kinetic:       -237.168173
Potential:      +34.073467
External:        +0.000000
XC:             +69.901231
Entropy (-ST):   -2.643841
Local:           -3.429358
--------------------------
Free energy:   -139.266675
Extrapolated:  -137.944754

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.36644    1.44675
  0   358     -0.35403    1.39575
  0   359     -0.33707    1.32195
  0   360     -0.31040    1.19780

  1   357     -0.30710    1.18192
  1   358     -0.29856    1.14033
  1   359     -0.29254    1.11072
  1   360     -0.24804    0.88910


Fermi level: -0.27031

No gap

Forces in eV/Ang:
  0 Pd    0.11486   -0.00804    0.03303
  1 Pd    0.04282   -0.07288    0.02046
  2 Au    0.00872   -0.01182   -0.07066
  3 Pd    0.05547    0.01319    0.01521
  4 Au   -0.03025    0.02030   -0.14116
  5 Au   -0.01720    0.03322   -0.12950
  6 Pd   -0.08470    0.04548    0.12314
  7 Pd   -0.07606    0.03967    0.04615
  8 Pd    0.04961    0.02770   -0.10262
  9 Pd   -0.01682   -0.04646    0.01379
 10 Pd   -0.00122    0.02360   -0.13981
 11 Pd    0.01492   -0.03504   -0.09419
 12 Pd   -0.02437   -0.00411    0.10755
 13 Pd   -0.00487   -0.01731    0.08238
 14 Pd    0.00766   -0.01463    0.00162
 15 Pd    0.01657    0.03170    0.04193
 16 Pd    0.05997   -0.04064   -0.01576
 17 Au    0.02514   -0.06375   -0.13399
 18 Au   -0.00958   -0.01247    0.14524
 19 Pd   -0.00789   -0.00839    0.05504
 20 Pd    0.03284    0.00114    0.01956
 21 Pd    0.01423   -0.03207   -0.00353
 22 Au   -0.01803   -0.00004    0.03474
 23 Pd   -0.08201    0.06140   -0.01817
 24 Pd    0.00531   -0.03844    0.00555
 25 Pd   -0.01561   -0.00984    0.02038
 26 Pd    0.01307   -0.04085    0.03328
 27 Pd    0.01526   -0.03673    0.00602
 28 Pd   -0.05403    0.01862   -0.04674
 29 Pd   -0.06552    0.06687   -0.07580
 30 Pd   -0.05230    0.05506    0.19357
 31 Pd    0.03455    0.00522    0.12613
 32 Au   -0.01595   -0.01270   -0.00157
 33 Pd   -0.00624   -0.01209   -0.06049
 34 Au    0.00210    0.01331   -0.06956
 35 Pd   -0.01387    0.01319   -0.10068
 36 Au   -0.00467   -0.00985    0.09676
 37 Pd    0.01841    0.06408    0.11113
 38 Pd   -0.00261   -0.03134   -0.02968
 39 Pd   -0.01413    0.00553   -0.00299
 40 Pd    0.08953   -0.05324   -0.15694
 41 Pd    0.07965   -0.05132   -0.04235
 42 Au    0.01880    0.02238    0.11266
 43 Pd   -0.01044   -0.00541    0.08199
 44 Pd    0.00644   -0.01696   -0.02888
 45 Pd   -0.01651    0.02579   -0.00530
 46 Pd   -0.01369    0.00071   -0.02807
 47 Pd   -0.06762    0.09957    0.01419

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.345519   -0.039603   10.072444    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.138005    2.153948   10.081384    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.580963    4.032485   10.716534    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.756510    1.824859   10.842025    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.302938    3.699946   11.488971    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.448699    1.443201   11.488902    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.964390    3.317277   12.473077    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.168604    1.127723   12.472079    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689372    2.926553   13.287687    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915841    0.757542   13.282712    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383758    2.554286   14.085826    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586618    0.400268   14.104093    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092494    2.189495   14.897505    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.278187    0.035365   14.914551    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.778996    1.834115   15.739054    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.563894    4.015390   15.721878    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.487437    1.440426   16.543909    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.301249    3.650954   16.537514    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.195428    1.068690   17.542033    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.010008    3.277474   17.444551    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.906280    0.740497   18.176898    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.695213    2.919436   18.171327    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578489    0.382062   19.033841    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.327612    2.602971   18.958706    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860214    4.371129   10.090340    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.669984    6.608498   10.095451    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.193688    8.433308   10.830991    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.379958    6.255792   10.807595    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826108    8.065503   11.542229    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.077794    5.889417   11.520563    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.520968    7.709062   12.454026    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.747746    5.498948   12.456486    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.262155    7.323431   13.267618    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.493690    5.092836   13.278759    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973927    6.965385   14.083644    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.188072    4.740291   14.088393    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.692395    6.600942   14.925445    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.857630    4.363024   14.912306    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388094    6.248481   15.756987    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.168264    8.455919   15.743324    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.105177    5.853482   16.550973    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.885552    8.062801   16.567600    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.777497    5.477429   17.556388    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592475    7.677626   17.461057    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.493743    5.126189   18.194989    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.298672    7.305474   18.180342    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.165866    4.794870   18.942869    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.909267    6.999803   18.948351    ( 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 09:05:40  -138.814806  -2.03
iter:   2 09:06:42  -143.324560  -2.22  -2.29
iter:   3 09:07:39  -138.676539  -2.55  -1.95
iter:   4 09:08:41  -138.055778  -3.24  -2.40
iter:   5 09:09:36  -138.036146  -3.72  -2.87
iter:   6 09:10:35  -138.025454c -4.24  -2.91
iter:   7 09:11:31  -138.012865c -4.49  -3.03
iter:   8 09:12:37  -138.010784c -4.50  -3.20
iter:   9 09:13:53  -138.010304c -4.96  -3.36
iter:  10 09:15:12  -138.011853c -5.11  -3.44
iter:  11 09:16:31  -138.009415c -5.37  -3.45
iter:  12 09:17:57  -138.009616c -5.33  -3.62
iter:  13 09:19:20  -138.009395c -5.90  -3.79
iter:  14 09:20:42  -138.009402c -6.17  -3.78
iter:  15 09:22:04  -138.009012c -6.03  -3.91
iter:  16 09:23:26  -138.009363c -6.13  -4.03c
iter:  17 09:24:49  -138.008945c -6.49  -4.03c
iter:  18 09:26:11  -138.009003c -6.91  -4.26c
iter:  19 09:27:34  -138.008948c -7.06  -4.30c
iter:  20 09:28:56  -138.008999c -7.17  -4.35c
iter:  21 09:30:18  -138.008941c -7.18  -4.42c
iter:  22 09:31:40  -138.009002c -7.49c -4.60c

Converged after 22 iterations.

Dipole moment: (-156.659722, -0.465187, -0.041276) |e|*Ang

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

Kinetic:       -239.102078
Potential:      +35.555401
External:        +0.000000
XC:             +70.271949
Entropy (-ST):   -2.631933
Local:           -3.418307
--------------------------
Free energy:   -139.324968
Extrapolated:  -138.009002

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37153    1.42544
  0   358     -0.36345    1.39177
  0   359     -0.34775    1.32336
  0   360     -0.31640    1.17679

  1   357     -0.31895    1.18907
  1   358     -0.30627    1.12729
  1   359     -0.29979    1.09530
  1   360     -0.25579    0.87625


Fermi level: -0.28067

No gap

Forces in eV/Ang:
  0 Pd    0.02017    0.00403    0.01076
  1 Pd   -0.00724   -0.02024   -0.03168
  2 Au   -0.01676    0.04334   -0.02731
  3 Pd    0.03374    0.03356    0.00342
  4 Au    0.00883   -0.04122   -0.04927
  5 Au    0.07203   -0.03018   -0.03578
  6 Pd   -0.03812    0.00273    0.07469
  7 Pd   -0.03482   -0.00179    0.04731
  8 Pd   -0.01324    0.01607   -0.02702
  9 Pd   -0.06492    0.00974    0.01304
 10 Pd   -0.03232    0.01334   -0.09390
 11 Pd    0.00518   -0.00620   -0.07162
 12 Pd   -0.00686   -0.00246    0.08927
 13 Pd    0.01138   -0.03713    0.09804
 14 Pd    0.06921   -0.00679   -0.05176
 15 Pd    0.04908   -0.01245    0.00154
 16 Pd    0.02581   -0.00489   -0.03575
 17 Au   -0.00730   -0.01224   -0.06041
 18 Au   -0.02695    0.03294    0.02918
 19 Pd   -0.03327    0.01959    0.01025
 20 Pd    0.01414   -0.00300    0.00928
 21 Pd   -0.01527   -0.01367    0.00043
 22 Au   -0.00009   -0.01767    0.00912
 23 Pd   -0.00590    0.03132    0.02004
 24 Pd    0.01089   -0.01146   -0.01415
 25 Pd    0.00795   -0.00712    0.00230
 26 Pd   -0.01376   -0.01460    0.02026
 27 Pd   -0.05374   -0.02789    0.01259
 28 Pd    0.05150   -0.00641    0.02809
 29 Pd   -0.00123   -0.01868    0.01499
 30 Pd    0.00633    0.04657    0.08361
 31 Pd    0.02467   -0.00853    0.05067
 32 Au   -0.04572    0.02500    0.02544
 33 Pd   -0.02541    0.05762   -0.04350
 34 Au   -0.00309    0.01859   -0.06682
 35 Pd   -0.03311    0.03562   -0.10101
 36 Au    0.00310   -0.02484    0.09316
 37 Pd    0.05052    0.01903    0.08261
 38 Pd    0.02268   -0.05872   -0.04041
 39 Pd    0.01173   -0.04750    0.02221
 40 Pd    0.00331   -0.01652   -0.06108
 41 Pd    0.02434   -0.00952   -0.03566
 42 Au   -0.03125    0.03000    0.01900
 43 Pd   -0.01717    0.00997    0.03148
 44 Pd    0.03347   -0.00227   -0.05005
 45 Pd   -0.02016    0.00571   -0.03735
 46 Pd   -0.00435   -0.02069   -0.04502
 47 Pd   -0.01064    0.03282    0.03321

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.358409   -0.043720   10.082081    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145106    2.144379   10.086047    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579925    4.036409   10.701661    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.759100    1.829062   10.845468    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303124    3.698682   11.463628    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.453536    1.440294   11.465526    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.956175    3.321371   12.487324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160001    1.132161   12.481333    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690331    2.929056   13.280513    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.909289    0.758961   13.285492    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.379957    2.555624   14.066243    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587162    0.401719   14.092047    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.091571    2.187383   14.911834    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280078    0.034598   14.930333    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786404    1.832734   15.733292    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.567130    4.014059   15.722338    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.493596    1.435675   16.538686    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.304268    3.644065   16.524546    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.192547    1.071246   17.566619    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.008503    3.277127   17.454468    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910545    0.741387   18.177129    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.694272    2.915162   18.168898    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.577065    0.381577   19.038101    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.318742    2.612672   18.954493    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860054    4.365686   10.098072    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670908    6.609236   10.106188    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194147    8.430565   10.835764    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.373048    6.253434   10.808255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.826129    8.065431   11.534804    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075933    5.892090   11.508319    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515529    7.718306   12.469557    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.749453    5.498184   12.467099    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.255039    7.325434   13.270413    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491767    5.094473   13.269897    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973759    6.968466   14.071523    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.183963    4.743424   14.070609    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.693092    6.597153   14.943457    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.863982    4.365544   14.926893    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.391693    6.242493   15.752917    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.167984    8.452867   15.745931    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112158    5.848846   16.537567    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893345    8.059111   16.562576    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.775400    5.480757   17.579521    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.592174    7.676661   17.476352    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.498690    5.125141   18.187841    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.297435    7.304047   18.174304    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163578    4.795445   18.928914    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.899043    7.010930   18.946444    ( 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 09:33:41  -138.131554  -2.51
iter:   2 09:35:03  -139.083707  -3.01  -2.73
iter:   3 09:36:24  -138.112508  -3.32  -2.26
iter:   4 09:37:47  -138.035397  -4.08  -2.81
iter:   5 09:39:08  -138.033190c -4.56  -3.25
iter:   6 09:40:29  -138.031078c -4.74  -3.30
iter:   7 09:41:51  -138.030674c -4.93  -3.46
iter:   8 09:43:15  -138.030547c -5.28  -3.61
iter:   9 09:44:36  -138.033222c -5.46  -3.68
iter:  10 09:45:59  -138.030297c -5.53  -3.49
iter:  11 09:47:20  -138.030109c -5.89  -3.85
iter:  12 09:48:41  -138.030079c -6.17  -3.98
iter:  13 09:50:02  -138.029989c -6.46  -4.06c
iter:  14 09:51:15  -138.029891c -6.50  -4.17c
iter:  15 09:52:19  -138.030443c -6.55  -4.31c
iter:  16 09:54:20  -138.029891c -6.74  -3.98
iter:  17 09:55:45  -138.029884c -7.13  -4.48c
iter:  18 09:56:55  -138.029904c -7.48c -4.56c

Converged after 18 iterations.

Dipole moment: (-156.470981, -0.082994, -0.040942) |e|*Ang

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

Kinetic:       -239.852842
Potential:      +36.135512
External:        +0.000000
XC:             +70.411091
Entropy (-ST):   -2.626036
Local:           -3.410648
--------------------------
Free energy:   -139.342922
Extrapolated:  -138.029904

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37562    1.41613
  0   358     -0.36872    1.38722
  0   359     -0.35407    1.32323
  0   360     -0.32072    1.16692

  1   357     -0.32595    1.19225
  1   358     -0.31134    1.12099
  1   359     -0.30275    1.07850
  1   360     -0.26210    0.87608


Fermi level: -0.28702

No gap

Forces in eV/Ang:
  0 Pd   -0.01264    0.00204   -0.02040
  1 Pd   -0.01685    0.00103   -0.03081
  2 Au   -0.00969    0.00819    0.00482
  3 Pd    0.02475    0.01765    0.01518
  4 Au    0.01139   -0.03983   -0.01277
  5 Au    0.03800    0.00072   -0.00739
  6 Pd   -0.00457   -0.02307    0.02284
  7 Pd    0.01439   -0.00973    0.03087
  8 Pd   -0.02016    0.00874   -0.01781
  9 Pd   -0.05665    0.02444    0.00474
 10 Pd   -0.02467    0.01083   -0.03364
 11 Pd    0.00675   -0.00364   -0.02962
 12 Pd    0.01058    0.00395    0.04952
 13 Pd    0.00257   -0.02799    0.07777
 14 Pd    0.04641   -0.01399   -0.03068
 15 Pd    0.04901   -0.02454   -0.01072
 16 Pd   -0.00566    0.01093   -0.01203
 17 Au   -0.02327    0.01052   -0.04153
 18 Au   -0.00485    0.01721   -0.00820
 19 Pd   -0.01253    0.01516   -0.00560
 20 Pd   -0.00833    0.00510   -0.01592
 21 Pd   -0.01931    0.00504   -0.00867
 22 Au    0.01326   -0.00971   -0.00675
 23 Pd    0.01556    0.00690    0.03404
 24 Pd    0.00263    0.00440   -0.01124
 25 Pd    0.00419    0.00624   -0.01125
 26 Pd   -0.00292   -0.00522    0.02939
 27 Pd   -0.03200   -0.01386    0.02145
 28 Pd    0.05267    0.00474    0.03829
 29 Pd    0.00352   -0.03875    0.03804
 30 Pd    0.01938   -0.00014    0.04441
 31 Pd    0.02402   -0.01113    0.01499
 32 Au   -0.02723    0.03523    0.00546
 33 Pd   -0.04023    0.05343   -0.02462
 34 Au   -0.00266    0.00807   -0.02102
 35 Pd   -0.01648    0.01360   -0.04677
 36 Au    0.01167   -0.00752    0.02846
 37 Pd    0.01638   -0.00352    0.03459
 38 Pd    0.01358   -0.04996   -0.02857
 39 Pd    0.02647   -0.02946    0.03496
 40 Pd   -0.02012    0.01066   -0.01608
 41 Pd   -0.02127    0.01975   -0.01144
 42 Au   -0.02525    0.00397   -0.00166
 43 Pd   -0.00598    0.01509    0.01702
 44 Pd    0.00554    0.00645   -0.04485
 45 Pd   -0.01590    0.01007   -0.02959
 46 Pd    0.00625   -0.01727   -0.01879
 47 Pd    0.00563   -0.00801    0.03009

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.361434   -0.045185   10.082515    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.145760    2.141075   10.083969    ( 0.0000,  0.0000,  0.0000)
   2 Au     3.579167    4.037495   10.697714    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.763260    1.832596   10.848997    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.303612    3.693330   11.453199    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.459172    1.441006   11.456315    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.953037    3.319829   12.494535    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159015    1.132806   12.488515    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.688763    2.931055   13.274811    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900086    0.762233   13.287042    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.375815    2.557500   14.054752    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588118    0.401651   14.084186    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.092408    2.186920   14.923409    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.281225    0.031349   14.945962    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.794279    1.830190   15.728043    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.573987    4.010780   15.721263    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.495082    1.435327   16.536118    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.302717    3.642251   16.514787    ( 0.0000,  0.0000,  0.0000)
  18 Au     7.190969    1.074661   17.574135    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.006522    3.278539   17.457206    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910879    0.742700   18.174879    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.691562    2.914354   18.166708    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.578430    0.380443   19.038611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.317556    2.616791   18.957105    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.859935    4.364358   10.099653    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.671627    6.610780   10.108554    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.194342    8.428883   10.841450    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.367036    6.250863   10.811378    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.832302    8.066216   11.536936    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.075560    5.888284   11.508790    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.515882    7.720995   12.480430    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.753028    5.496473   12.472786    ( 0.0000,  0.0000,  0.0000)
  32 Au     6.249859    7.330564   13.271924    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.486053    5.100895   13.263137    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.973442    6.970418   14.065136    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.180549    4.746065   14.058697    ( 0.0000,  0.0000,  0.0000)
  36 Au    11.694058    6.594833   14.953480    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.867972    4.366480   14.936359    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.394594    6.234421   15.747968    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.171271    8.448531   15.751076    ( 0.0000,  0.0000,  0.0000)
  40 Pd     8.112454    5.848843   16.530821    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.893266    8.060186   16.559482    ( 0.0000,  0.0000,  0.0000)
  42 Au    10.771904    5.482319   17.587277    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.591241    7.678143   17.484045    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.500480    5.125732   18.179701    ( 0.0000,  0.0000,  0.0000)
  45 Pd     6.295056    7.304740   18.168707    ( 0.0000,  0.0000,  0.0000)
  46 Pd     7.163668    4.793608   18.921874    ( 0.0000,  0.0000,  0.0000)
  47 Pd     8.895971    7.013596   18.949466    ( 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 09:59:11  -138.074860  -2.88
iter:   2 10:01:01  -138.225865  -3.56  -2.95
iter:   3 10:02:53  -138.115950c -3.80  -2.60
iter:   4 10:04:28  -138.041564c -4.44  -2.77
iter:   5 10:06:01  -138.039133c -5.00  -3.31
iter:   6 10:07:33  -138.038000c -5.11  -3.42
iter:   7 10:09:04  -138.037825c -5.18  -3.57
iter:   8 10:10:46  -138.038141c -5.54  -3.74
iter:   9 10:12:15  -138.039150c -5.53  -3.82
iter:  10 10:13:38  -138.037936c -5.93  -3.55
iter:  11 10:15:02  -138.037645c -6.19  -3.98
iter:  12 10:16:25  -138.037550c -6.33  -4.11c
iter:  13 10:17:49  -138.037440c -6.72  -4.25c
iter:  14 10:19:11  -138.037406c -6.85  -4.36c
iter:  15 10:20:35  -138.037327c -6.81  -4.50c
iter:  16 10:21:57  -138.037489c -7.17  -4.50c
iter:  17 10:23:11  -138.037376c -7.52c -4.40c

Converged after 17 iterations.

Dipole moment: (-155.937924, 0.409707, -0.040855) |e|*Ang

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

Kinetic:       -240.024915
Potential:      +36.279829
External:        +0.000000
XC:             +70.426537
Entropy (-ST):   -2.623992
Local:           -3.406832
--------------------------
Free energy:   -139.349372
Extrapolated:  -138.037376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   357     -0.37638    1.41474
  0   358     -0.36905    1.38391
  0   359     -0.35522    1.32344
  0   360     -0.32093    1.16260

  1   357     -0.32758    1.19476
  1   358     -0.31218    1.11973
  1   359     -0.30196    1.06910
  1   360     -0.26415    0.88073


Fermi level: -0.28812

No gap

Forces in eV/Ang:
  0 Pd   -0.00999   -0.00636   -0.00242
  1 Pd    0.00711   -0.00430   -0.00229
  2 Au   -0.00767   -0.00007    0.00420
  3 Pd   -0.01063   -0.00965    0.00668
  4 Au    0.00780   -0.00956    0.00622
  5 Au    0.01624   -0.00671    0.00778
  6 Pd    0.01194   -0.01510   -0.01393
  7 Pd    0.01069   -0.00760    0.00963
  8 Pd   -0.01426   -0.00117    0.01593
  9 Pd   -0.00323    0.01002    0.01356
 10 Pd    0.00106   -0.00503    0.00867
 11 Pd    0.00367    0.00439    0.00412
 12 Pd    0.00740    0.00316    0.00451
 13 Pd    0.00387    0.00046    0.02418
 14 Pd    0.00802   -0.00064   -0.01497
 15 Pd    0.00357   -0.01716   -0.03279
 16 Pd   -0.01607    0.01481    0.00928
 17 Au   -0.00716    0.00720    0.00106
 18 Au    0.00096    0.01269   -0.01370
 19 Pd    0.00285    0.00358   -0.01794
 20 Pd   -0.00289    0.00420   -0.01153
 21 Pd   -0.00075    0.00559   -0.01065
 22 Au    0.00059    0.00597   -0.01751
 23 Pd    0.01082    0.00436    0.00428
 24 Pd   -0.00126    0.00649    0.00779
 25 Pd   -0.00094    0.00642    0.00261
 26 Pd    0.01074    0.00307    0.01653
 27 Pd    0.00604    0.00088    0.01780
 28 Pd    0.01454    0.01088    0.03450
 29 Pd    0.00115   -0.02004    0.03925
 30 Pd    0.01364    0.00076   -0.00976
 31 Pd   -0.00610   -0.00396   -0.01259
 32 Au    0.00037    0.01377    0.01638
 33 Pd   -0.01379    0.01361    0.00417
 34 Au    0.00169   -0.00036    0.00401
 35 Pd   -0.00266   -0.00707   -0.00316
 36 Au   -0.00362    0.00259    0.00937
 37 Pd   -0.00391   -0.01250   -0.01006
 38 Pd    0.00344   -0.00581   -0.02047
 39 Pd    0.01172   -0.00440    0.00347
 40 Pd   -0.01996    0.01139    0.01359
 41 Pd   -0.02131    0.01291    0.00772
 42 Au   -0.01136   -0.00155   -0.01592
 43 Pd    0.00057    0.00250   -0.00502
 44 Pd   -0.00903   -0.00498   -0.02324
 45 Pd    0.00225    0.00132   -0.01155
 46 Pd    0.00037   -0.00468   -0.01797
 47 Pd   -0.00009   -0.01259    0.00012

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    34.405    34.405   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    133.299   133.299   1.1% |
Hamiltonian:                                21.591     0.107   0.0% |
 Atomic:                                     2.729     1.203   0.0% |
  XC Correction:                             1.526     1.526   0.0% |
 Calculate atomic Hamiltonians:             12.774    12.774   0.1% |
 Communicate:                                0.037     0.037   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.052     0.052   0.0% |
 XC 3D grid:                                 5.891     5.891   0.0% |
LCAO initialization:                       132.782     0.321   0.0% |
 LCAO eigensolver:                           6.917     0.003   0.0% |
  Calculate projections:                     0.082     0.082   0.0% |
  DenseAtomicCorrection:                     0.052     0.052   0.0% |
  Distribute overlap matrix:                 0.011     0.011   0.0% |
  Orbital Layouts:                           0.805     0.805   0.0% |
  Potential matrix:                          5.903     5.903   0.0% |
  Sum over cells:                            0.060     0.060   0.0% |
 LCAO to grid:                             124.249   124.249   1.0% |
 Set positions (LCAO WFS):                   1.295     0.279   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.715     0.715   0.0% |
  ST tci:                                    0.238     0.238   0.0% |
  mktci:                                     0.061     0.061   0.0% |
PWDescriptor:                                0.556     0.556   0.0% |
Redistribute:                                0.043     0.043   0.0% |
SCF-cycle:                               11732.333   730.390   6.0% |-|
 Davidson:                                9532.437  1747.843  14.4% |-----|
  Apply H:                                1016.126   998.879   8.2% |--|
   HMM T:                                   17.247    17.247   0.1% |
  Subspace diag:                          1679.051     0.041   0.0% |
   calc_h_matrix:                         1286.500   267.412   2.2% ||
    Apply H:                              1019.088   999.004   8.3% |--|
     HMM T:                                 20.084    20.084   0.2% |
   diagonalize:                             46.931    46.931   0.4% |
   rotate_psi:                             345.579   345.579   2.9% ||
  calc. matrices:                         3573.940  1577.784  13.0% |----|
   Apply H:                               1996.156  1962.125  16.2% |-----|
    HMM T:                                  34.031    34.031   0.3% |
  diagonalize:                             856.433   856.433   7.1% |--|
  rotate_psi:                              659.044   659.044   5.4% |-|
 Density:                                  952.956     0.008   0.0% |
  Atomic density matrices:                   2.438     2.438   0.0% |
  Mix:                                     365.369   365.369   3.0% ||
  Multipole moments:                         0.136     0.136   0.0% |
  Pseudo density:                          585.005   584.998   4.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              483.881     2.380   0.0% |
  Atomic:                                   57.521    24.815   0.2% |
   XC Correction:                           32.707    32.707   0.3% |
  Calculate atomic Hamiltonians:           288.864   288.864   2.4% ||
  Communicate:                               0.137     0.137   0.0% |
  Poisson:                                   1.359     1.359   0.0% |
  XC 3D grid:                              133.620   133.620   1.1% |
 Orthonormalize:                            32.669     0.003   0.0% |
  calc_s_matrix:                             5.788     5.788   0.0% |
  inverse-cholesky:                          0.461     0.461   0.0% |
  projections:                              18.324    18.324   0.2% |
  rotate_psi_s:                              8.093     8.093   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      52.628    52.628   0.4% |
-------------------------------------------------------------------
Total:                                             12107.638 100.0%

Memory usage: 1.31 GiB
Date: Fri Mar 24 10:23:34 2023
