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

User:   lacmarco@node249.cluster
Date:   Wed Mar 22 14:18:43 2023
Arch:   x86_64
Pid:    51524
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: -10243855.690308

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: 226.00 MiB
  Calculator: 681.03 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: 590.73 MiB
      Arrays psit_nG: 270.84 MiB
      Eigensolver: 301.72 MiB
      Projections: 2.75 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: 47
Number of atomic orbitals: 534
Number of bands in calculation: 426
Number of valence electrons: 702
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                  
                                                  
                                                  
                                                  
                                                  
                         Au    Au                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Pd      Pd     Pd                   
        Au             Pd             Pd          
                PPd            PAu                
          Au             Pd             Pd        
                   Pd     Pd      Pd              
             Pd     Au      Au     Pd             
              Pd      Pd     Pd                   
        Pd             Pd             Pd          
                PPd    Pd       Pd                
          Pd                                      
                          Au                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     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 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 Au     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 Au     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 Au     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 Au     0.895327    0.732882   18.193866    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.690514    2.931527   18.193866    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.588107    0.366441   19.013253    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383293    2.565086   19.013253    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.871258    4.397290   10.000000    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.666444    6.595935   10.000000    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178479    8.428139   10.819387    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.383293    6.229494   10.819387    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Au     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 Au     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.076072    5.863053   16.555093    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.871258    8.061698   16.555093    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.768851    5.496613   17.374480    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.564037    7.695258   17.374480    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.485700    5.130172   18.193866    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.280886    7.328817   18.193866    ( 0.0000,  0.0000,  0.0000)
  46 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 14:22:14  -174.336942
iter:   2 14:23:29  -163.844803  -1.30  -1.20
iter:   3 14:24:43  -175.355509  -1.44  -1.26
iter:   4 14:25:58  -156.148521  -1.39  -1.22
iter:   5 14:27:13  -146.268102  -0.74  -1.33
iter:   6 14:28:28  -141.203675  -1.59  -1.64
iter:   7 14:29:44  -137.443689  -2.09  -1.77
iter:   8 14:30:59  -135.833657  -1.90  -1.83
iter:   9 14:32:15  -135.895518  -2.49  -1.96
iter:  10 14:33:31  -134.728720  -2.53  -1.98
iter:  11 14:34:47  -134.678413  -3.07  -2.12
iter:  12 14:36:02  -134.525547c -2.92  -2.20
iter:  13 14:37:18  -134.437172c -3.36  -2.31
iter:  14 14:38:33  -134.274764c -3.19  -2.41
iter:  15 14:39:49  -134.244863c -3.52  -2.56
iter:  16 14:41:05  -134.175176c -3.78  -2.64
iter:  17 14:42:20  -134.168223c -4.13  -2.91
iter:  18 14:43:36  -134.158754c -4.36  -3.00
iter:  19 14:44:52  -134.164703c -4.52  -3.13
iter:  20 14:46:08  -134.156632c -4.97  -3.09
iter:  21 14:47:23  -134.158683c -5.28  -3.23
iter:  22 14:48:39  -134.156213c -5.00  -3.25
iter:  23 14:49:55  -134.156431c -5.36  -3.36
iter:  24 14:51:10  -134.156150c -5.75  -3.53
iter:  25 14:52:26  -134.156757c -5.85  -3.60
iter:  26 14:53:41  -134.156223c -6.01  -3.68
iter:  27 14:54:57  -134.156757c -5.86  -3.73
iter:  28 14:56:13  -134.156180c -6.59  -3.84
iter:  29 14:57:28  -134.156362c -6.28  -3.93
iter:  30 14:58:44  -134.155999c -6.56  -4.04c
iter:  31 15:00:02  -134.156301c -6.79  -4.17c
iter:  32 15:01:19  -134.155961c -6.96  -4.15c
iter:  33 15:02:37  -134.156041c -7.16  -4.30c
iter:  34 15:03:56  -134.155881c -6.90  -4.40c
iter:  35 15:05:15  -134.155956c -7.70c -4.53c

Converged after 35 iterations.

Dipole moment: (-158.291141, -0.911955, 0.029869) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -228.327602
Potential:      +30.330944
External:        +0.000000
XC:             +68.480564
Entropy (-ST):   -2.586367
Local:           -3.346680
--------------------------
Free energy:   -135.449139
Extrapolated:  -134.155956

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47326    1.48200
  0   350     -0.46164    1.43620
  0   351     -0.43596    1.32667
  0   352     -0.41659    1.23763

  1   349     -0.41920    1.24988
  1   350     -0.39973    1.15665
  1   351     -0.38137    1.06606
  1   352     -0.36389    0.97878


Fermi level: -0.36814

No gap

Forces in eV/Ang:
  0 Pd   -0.02523   -0.12544    0.44586
  1 Au   -0.01136   -0.04160   -0.04786
  2 Pd   -0.05885    0.03772    0.12943
  3 Pd    0.16460   -0.01453    0.18051
  4 Pd   -0.18699    0.04123   -0.31506
  5 Pd   -0.13105   -0.05243   -0.36276
  6 Pd    0.01945   -0.05271   -0.05168
  7 Pd    0.01313   -0.06454   -0.16468
  8 Pd    0.06014   -0.05060   -0.29152
  9 Pd    0.04351   -0.09135   -0.13581
 10 Au   -0.04088    0.20990   -0.07578
 11 Pd   -0.17669   -0.20291   -0.06833
 12 Pd   -0.00512    0.01531   -0.06826
 13 Au    0.04986   -0.18925   -0.00004
 14 Au    0.10059   -0.08475   -0.17151
 15 Pd    0.18178    0.24104    0.12087
 16 Pd    0.11655    0.02079    0.38913
 17 Pd    0.03514   -0.04082    0.39600
 18 Pd   -0.13868    0.25690    0.29306
 19 Pd   -0.12555   -0.09410    0.26963
 20 Au   -0.17707    0.37484    0.56235
 21 Pd    0.19210    0.15134    0.01256
 22 Pd    0.14341    0.09549   -0.33024
 23 Pd   -0.26587   -0.09796   -0.63806
 24 Pd    0.20122   -0.04367    0.33773
 25 Pd    0.09837   -0.02708    0.46576
 26 Pd   -0.01073   -0.02367    0.10197
 27 Pd   -0.17874    0.06658    0.09632
 28 Pd    0.08629    0.16855   -0.23317
 29 Au   -0.04087    0.06945   -0.61459
 30 Pd   -0.10010   -0.05299   -0.24124
 31 Pd    0.16934    0.07419   -0.16239
 32 Pd    0.02935   -0.03987   -0.00329
 33 Pd   -0.01746    0.08853   -0.04143
 34 Pd    0.06725    0.28894   -0.05701
 35 Pd   -0.18225    0.02353    0.05855
 36 Pd    0.02291    0.00351   -0.11293
 37 Au    0.05478    0.08648   -0.19381
 38 Pd   -0.15369   -0.18479   -0.09063
 39 Pd   -0.07991    0.04527   -0.41532
 40 Au   -0.14332   -0.37654    0.23567
 41 Pd    0.41588   -0.09469   -0.13723
 42 Pd    0.26598   -0.03756    0.37853
 43 Pd   -0.08112   -0.06101    0.28689
 44 Pd   -0.04430   -0.11318   -0.27919
 45 Au   -0.48585   -0.11775    0.36677
 46 Au    0.32472    0.01088    0.12651

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.278363   -0.012544   10.044586    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.074936    2.194485    9.995214    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582222    4.034621   10.832329    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809381    1.830751   10.837438    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.262187    3.668531   11.607268    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472594    1.460521   11.602497    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.975610    3.292697   12.452992    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.179792    1.092868   12.441692    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696528    2.926467   13.248395    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.899679    0.723746   13.263965    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.379204    2.586076   14.089356    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570438    0.346149   14.090100    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075560    2.200176   14.909494    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.285872   -0.018925   14.916316    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.802980    1.823730   15.718555    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606284    4.054954   15.747793    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.497355    1.467842   16.594006    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.284400    3.660326   16.594693    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.164611    1.125012   17.403785    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961111    3.288557   17.401442    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.877621    0.770366   18.250101    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709723    2.946661   18.195123    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.602447    0.375990   18.980228    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.356706    2.555290   18.949447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.891380    4.392923   10.033773    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676281    6.593227   10.046576    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.177406    8.425773   10.829584    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.365419    6.236153   10.829018    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879888    8.078554   11.615456    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.071985    5.869998   11.577314    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.554027    7.689959   12.434035    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785786    5.504032   12.441921    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.283821    7.324830   13.277217    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.483954    5.139025   13.273403    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.980390    6.991270   14.091232    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160254    4.766084   14.102788    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.668735    6.596286   14.905027    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.876737    4.405938   14.896939    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367924    6.211015   15.726643    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.170488    8.432667   15.694174    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061740    5.825399   16.578660    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.912846    8.052229   16.541370    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.795449    5.492857   17.412333    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.555925    7.689157   17.403169    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.481270    5.118854   18.165948    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.232301    7.317041   18.230543    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.006137    6.963464   19.025904    ( 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 15:07:06  -146.495496  -1.37
iter:   2 15:08:23  -199.743791  -0.97  -1.71
iter:   3 15:09:39  -140.963139  -1.60  -1.36
iter:   4 15:10:56  -135.810505  -2.09  -1.97
iter:   5 15:12:12  -134.933800  -2.74  -2.25
iter:   6 15:13:29  -134.928712  -3.00  -2.41
iter:   7 15:14:44  -134.682910c -3.11  -2.38
iter:   8 15:16:00  -134.557382  -3.91  -2.53
iter:   9 15:17:16  -134.525502c -3.87  -2.72
iter:  10 15:18:32  -134.511345c -3.85  -2.83
iter:  11 15:19:49  -134.506208c -4.43  -3.02
iter:  12 15:21:06  -134.504620c -4.88  -3.12
iter:  13 15:22:22  -134.520103c -4.91  -3.17
iter:  14 15:23:39  -134.503408c -4.58  -3.06
iter:  15 15:24:58  -134.504011c -4.95  -3.39
iter:  16 15:26:15  -134.503539c -5.47  -3.54
iter:  17 15:27:34  -134.502968c -5.33  -3.64
iter:  18 15:28:51  -134.502918c -5.62  -3.79
iter:  19 15:30:10  -134.503035c -5.99  -3.85
iter:  20 15:31:28  -134.502847c -5.94  -3.62
iter:  21 15:32:45  -134.502563c -6.46  -3.90
iter:  22 15:34:03  -134.502419c -6.52  -4.03c
iter:  23 15:35:21  -134.502372c -6.68  -4.12c
iter:  24 15:36:38  -134.502352c -6.81  -4.20c
iter:  25 15:37:56  -134.502414c -6.91  -4.28c
iter:  26 15:39:14  -134.502525c -7.15  -4.41c
iter:  27 15:40:31  -134.502390c -7.35  -4.46c
iter:  28 15:41:48  -134.502506c -7.23  -4.41c
iter:  29 15:43:05  -134.502460c -7.66c -4.58c

Converged after 29 iterations.

Dipole moment: (-154.614904, 1.380340, 0.019638) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -232.405436
Potential:      +33.401330
External:        +0.000000
XC:             +69.175000
Entropy (-ST):   -2.575039
Local:           -3.385834
--------------------------
Free energy:   -135.789979
Extrapolated:  -134.502460

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48051    1.46920
  0   350     -0.46450    1.40449
  0   351     -0.44968    1.34069
  0   352     -0.42293    1.21761

  1   349     -0.43032    1.25251
  1   350     -0.40999    1.15517
  1   351     -0.39197    1.06624
  1   352     -0.37284    0.97067


Fermi level: -0.37870

No gap

Forces in eV/Ang:
  0 Pd   -0.00643   -0.06074    0.18619
  1 Au    0.04124   -0.02524   -0.04217
  2 Pd    0.03211   -0.01508    0.00891
  3 Pd    0.02603   -0.03858    0.00576
  4 Pd   -0.07080    0.02201   -0.19676
  5 Pd   -0.00932   -0.00383   -0.18705
  6 Pd   -0.10180    0.03924    0.00265
  7 Pd   -0.07249    0.03841    0.04378
  8 Pd    0.05878   -0.01747   -0.02705
  9 Pd   -0.01599    0.01183   -0.11079
 10 Au   -0.04406   -0.09664   -0.00466
 11 Pd    0.11939    0.02777   -0.06162
 12 Pd   -0.03275    0.03156   -0.01327
 13 Au   -0.11600    0.05379    0.01914
 14 Au    0.04361    0.01363    0.05366
 15 Pd   -0.02412   -0.00650   -0.07306
 16 Pd    0.04623   -0.02719   -0.17965
 17 Pd    0.07997   -0.03833    0.09557
 18 Pd    0.06090   -0.03661    0.13069
 19 Pd    0.06733   -0.04746    0.09718
 20 Au   -0.11083   -0.01416    0.18631
 21 Pd   -0.05043    0.07018   -0.02742
 22 Pd    0.00802    0.03430   -0.13150
 23 Pd   -0.14308   -0.01662   -0.16590
 24 Pd    0.15110   -0.08540    0.15604
 25 Pd    0.02995   -0.02043    0.14156
 26 Pd    0.01958    0.01594    0.01353
 27 Pd   -0.03573    0.00132    0.04155
 28 Pd   -0.00535    0.05560   -0.20555
 29 Au   -0.00764    0.00439   -0.26601
 30 Pd   -0.04907    0.07956    0.09676
 31 Pd   -0.07592    0.07330    0.05137
 32 Pd    0.03646   -0.08932   -0.06496
 33 Pd   -0.01888    0.05323   -0.01851
 34 Pd   -0.03712   -0.05761   -0.07825
 35 Pd    0.02712    0.06892   -0.08275
 36 Pd    0.00948   -0.03038   -0.05644
 37 Au    0.03223    0.06416    0.00511
 38 Pd    0.02365    0.00079    0.01201
 39 Pd    0.03637   -0.05766    0.14877
 40 Au   -0.00779    0.03460    0.20673
 41 Pd   -0.03383   -0.09756    0.01525
 42 Pd    0.02377   -0.06583    0.16878
 43 Pd    0.01594   -0.04287    0.15180
 44 Pd   -0.00708   -0.01934   -0.04697
 45 Au   -0.03679    0.06708    0.10159
 46 Au    0.11956    0.14281   -0.08319

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.277093   -0.022379   10.075909    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.079759    2.190600    9.989140    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585018    4.033503   10.835903    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815723    1.825756   10.841608    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249941    3.672014   11.577164    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468939    1.459046   11.572664    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.963538    3.296482   12.452324    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171182    1.096325   12.443881    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.704869    2.923360   13.239490    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.898559    0.723439   13.247813    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.373033    2.578292   14.087331    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.581640    0.345648   14.081255    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071458    2.204328   14.906561    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.272647   -0.015982   14.918655    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.810243    1.823769   15.721822    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606826    4.058787   15.741182    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505245    1.464917   16.579517    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.294851    3.654857   16.613981    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169392    1.125470   17.425390    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.966930    3.280948   17.418500    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.860672    0.775832   18.283676    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.707247    2.958146   18.192012    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.606182    0.382017   18.957811    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.334109    2.551378   18.916913    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.913716    4.381644   10.059333    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.681832    6.590209   10.072826    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.179594    8.427267   10.833196    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.357619    6.237592   10.835947    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.880891    8.088587   11.585851    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070266    5.871868   11.532993    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.546105    7.698667   12.441232    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779756    5.514417   12.445083    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.288842    7.313144   13.269212    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.481311    5.147233   13.270345    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.977143    6.989775   14.080571    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.160070    4.774961   14.093797    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.670334    6.592640   14.895958    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.881728    4.415442   14.893842    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367864    6.207563   15.726372    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.173400    8.426487   15.704387    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.058036    5.822399   16.608459    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916697    8.038485   16.540600    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803462    5.484087   17.440235    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556316    7.682745   17.427235    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479553    5.114317   18.154844    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.218473    7.322980   18.250005    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.026988    6.981132   19.018163    ( 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 15:44:56  -137.153691  -1.95
iter:   2 15:46:13  -150.839324  -1.69  -2.05
iter:   3 15:47:30  -135.902044  -2.18  -1.69
iter:   4 15:48:48  -134.760612  -2.81  -2.28
iter:   5 15:50:05  -134.643600  -3.45  -2.65
iter:   6 15:51:22  -134.649674c -3.72  -2.83
iter:   7 15:52:38  -134.609043c -4.32  -2.85
iter:   8 15:53:55  -134.604309c -4.50  -3.06
iter:   9 15:55:12  -134.602329c -4.48  -3.17
iter:  10 15:56:28  -134.600804c -5.07  -3.32
iter:  11 15:57:45  -134.600830c -5.37  -3.41
iter:  12 15:59:02  -134.599871c -5.18  -3.48
iter:  13 16:00:19  -134.599738c -5.48  -3.68
iter:  14 16:01:36  -134.600315c -5.97  -3.73
iter:  15 16:02:53  -134.599482c -6.08  -3.80
iter:  16 16:04:10  -134.599203c -5.76  -3.84
iter:  17 16:05:26  -134.599424c -6.43  -4.05c
iter:  18 16:06:43  -134.599214c -6.61  -4.12c
iter:  19 16:07:59  -134.599172c -6.86  -4.24c
iter:  20 16:09:16  -134.599239c -6.81  -4.33c
iter:  21 16:10:32  -134.599113c -7.01  -4.41c
iter:  22 16:11:48  -134.599181c -7.54c -4.53c

Converged after 22 iterations.

Dipole moment: (-153.620465, 1.807620, 0.017450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -233.965670
Potential:      +34.588642
External:        +0.000000
XC:             +69.417510
Entropy (-ST):   -2.557755
Local:           -3.360786
--------------------------
Free energy:   -135.878059
Extrapolated:  -134.599181

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48623    1.46230
  0   350     -0.46829    1.38894
  0   351     -0.45747    1.34207
  0   352     -0.43001    1.21571

  1   349     -0.43706    1.24904
  1   350     -0.41693    1.15255
  1   351     -0.39960    1.06697
  1   352     -0.37811    0.95965


Fermi level: -0.38618

No gap

Forces in eV/Ang:
  0 Pd    0.02459   -0.02756    0.04754
  1 Au    0.03946   -0.03040    0.00249
  2 Pd    0.03221   -0.01291   -0.00014
  3 Pd   -0.02714   -0.00332   -0.04534
  4 Pd   -0.02164   -0.00807   -0.07749
  5 Pd    0.01795    0.02976   -0.09556
  6 Pd   -0.07218    0.03006    0.02385
  7 Pd   -0.02561    0.04854    0.05643
  8 Pd   -0.02374    0.00720    0.01710
  9 Pd   -0.00406    0.01437    0.04976
 10 Au    0.03011    0.06551   -0.07371
 11 Pd   -0.05264    0.00875   -0.06117
 12 Pd    0.02047    0.00649    0.04211
 13 Au    0.08586   -0.03446    0.08140
 14 Au   -0.03402   -0.04074    0.02604
 15 Pd   -0.00530   -0.03813   -0.06829
 16 Pd   -0.02235   -0.03879   -0.17914
 17 Pd    0.07840    0.01328   -0.07545
 18 Pd    0.02869   -0.06504    0.03039
 19 Pd    0.06448   -0.00092    0.00645
 20 Au   -0.00572   -0.02056    0.08691
 21 Pd   -0.08042   -0.03492   -0.04167
 22 Pd   -0.03135    0.06390   -0.07986
 23 Pd   -0.07980   -0.00193    0.00429
 24 Pd    0.11056   -0.09040    0.05326
 25 Pd    0.01073   -0.02043    0.02755
 26 Pd   -0.01427    0.03022   -0.02535
 27 Pd    0.00110   -0.00423    0.01431
 28 Pd   -0.02066    0.00039   -0.10612
 29 Au    0.00287   -0.01016   -0.14476
 30 Pd   -0.01789    0.04908    0.13762
 31 Pd   -0.08103    0.02810    0.07649
 32 Pd   -0.00158    0.02609    0.00414
 33 Pd    0.00404   -0.02242   -0.00257
 34 Pd   -0.04227   -0.01809   -0.05650
 35 Pd    0.02306    0.00478   -0.03101
 36 Pd    0.00052    0.00246    0.05581
 37 Au   -0.04513   -0.00637    0.09756
 38 Pd    0.05409    0.04579    0.02578
 39 Pd    0.00682   -0.00656    0.08151
 40 Au    0.01061   -0.01104    0.06675
 41 Pd   -0.03794   -0.02850   -0.06981
 42 Pd   -0.02527   -0.03297    0.03479
 43 Pd    0.00707   -0.02658    0.03012
 44 Pd    0.03318    0.01350   -0.00289
 45 Au    0.03029    0.03178    0.06339
 46 Au    0.05183    0.11852   -0.00870

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.279949   -0.031473   10.099450    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.087284    2.184231    9.986678    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.590219    4.031561   10.838567    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.815856    1.823196   10.838398    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.240162    3.672590   11.551028    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468835    1.462307   11.543506    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.948508    3.301811   12.455037    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.164243    1.104115   12.451327    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.705216    2.922705   13.235618    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.897972    0.724503   13.247499    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.374650    2.587002   14.074992    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.576468    0.344688   14.068196    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072822    2.207035   14.910908    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.280624   -0.021804   14.931476    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809077    1.816963   15.725164    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608093    4.057114   15.729852    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506190    1.458319   16.551623    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.310717    3.654281   16.614367    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.174038    1.118715   17.441129    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.977350    3.276929   17.428744    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851511    0.778713   18.315026    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.696454    2.958990   18.184837    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.604479    0.394662   18.934138    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.311026    2.548597   18.898555    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.940551    4.363616   10.080399    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.686537    6.585780   10.091684    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.178240    8.432029   10.831906    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.352967    6.238200   10.841688    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.879124    8.094214   11.556540    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.069611    5.871803   11.488501    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.539421    7.708678   12.461724    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.767275    5.523285   12.455865    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.290842    7.312055   13.266698    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.480706    5.148008   13.268371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970380    6.989465   14.067610    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.161537    4.779322   14.086379    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671257    6.591628   14.899494    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.877598    4.419047   14.904978    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.374210    6.211071   15.729127    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.174715    8.423600   15.716070    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.056715    5.815824   16.632104    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.916823    8.028055   16.528695    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.805537    5.475499   17.459909    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.556684    7.675765   17.443822    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.483303    5.113402   18.147321    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.212674    7.328736   18.270494    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.045896    7.005410   19.015181    ( 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 16:13:39  -135.126298  -2.17
iter:   2 16:14:54  -136.572755  -2.51  -2.39
iter:   3 16:16:11  -135.303905  -2.80  -2.13
iter:   4 16:17:28  -134.673930  -3.56  -2.37
iter:   5 16:18:44  -134.666738  -3.93  -3.00
iter:   6 16:20:00  -134.658829c -4.40  -3.03
iter:   7 16:21:16  -134.654633c -4.51  -3.17
iter:   8 16:22:32  -134.653649c -4.79  -3.33
iter:   9 16:23:48  -134.653944c -5.01  -3.47
iter:  10 16:25:04  -134.654900c -5.19  -3.42
iter:  11 16:26:20  -134.652360c -5.54  -3.54
iter:  12 16:27:36  -134.652377c -5.68  -3.74
iter:  13 16:28:52  -134.652487c -5.93  -3.84
iter:  14 16:30:10  -134.652358c -6.15  -3.98
iter:  15 16:31:27  -134.652272c -6.28  -4.09c
iter:  16 16:32:44  -134.652513c -6.44  -4.21c
iter:  17 16:34:02  -134.652099c -6.67  -4.09c
iter:  18 16:35:18  -134.652179c -7.04  -4.33c
iter:  19 16:36:36  -134.652168c -7.14  -4.39c
iter:  20 16:37:53  -134.652123c -7.17  -4.47c
iter:  21 16:39:10  -134.652151c -7.49c -4.63c

Converged after 21 iterations.

Dipole moment: (-152.406931, 2.588199, 0.015692) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.286548
Potential:      +35.631098
External:        +0.000000
XC:             +69.616298
Entropy (-ST):   -2.542221
Local:           -3.341888
--------------------------
Free energy:   -135.923261
Extrapolated:  -134.652151

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.49543    1.46051
  0   350     -0.47480    1.37549
  0   351     -0.46489    1.33216
  0   352     -0.44046    1.21946

  1   349     -0.44530    1.24237
  1   350     -0.42598    1.14956
  1   351     -0.40884    1.06493
  1   352     -0.38711    0.95637


Fermi level: -0.39584

No gap

Forces in eV/Ang:
  0 Pd    0.02542   -0.01084   -0.03202
  1 Au    0.01235   -0.01213    0.01718
  2 Pd    0.02169   -0.00196   -0.00325
  3 Pd   -0.02618   -0.01009   -0.02704
  4 Pd    0.04646   -0.00515   -0.02403
  5 Pd    0.00469    0.01670   -0.00438
  6 Pd   -0.02410    0.01889    0.03982
  7 Pd    0.01275    0.02867    0.05264
  8 Pd   -0.07240    0.01769    0.02527
  9 Pd   -0.03031    0.01990    0.04774
 10 Au    0.04410   -0.00432   -0.06233
 11 Pd   -0.01935    0.02591   -0.04801
 12 Pd    0.00761   -0.01768    0.04901
 13 Au    0.04892    0.03239    0.04067
 14 Au   -0.04703   -0.03472    0.01104
 15 Pd    0.00640   -0.03107   -0.00988
 16 Pd    0.00320    0.00337   -0.10983
 17 Pd   -0.00246   -0.03038   -0.09324
 18 Pd   -0.02625   -0.00824   -0.00690
 19 Pd    0.01024   -0.00848    0.00051
 20 Au    0.01184   -0.00724    0.01815
 21 Pd   -0.03168   -0.04537   -0.04184
 22 Pd   -0.02172    0.05851   -0.03871
 23 Pd   -0.01455    0.01137    0.01316
 24 Pd    0.04411   -0.04977   -0.02740
 25 Pd    0.00720   -0.01378   -0.01504
 26 Pd   -0.01369    0.00895   -0.01121
 27 Pd    0.02224    0.00093    0.00823
 28 Pd   -0.02481   -0.01657   -0.02572
 29 Au   -0.00719   -0.00829   -0.03585
 30 Pd   -0.00313    0.00792    0.08182
 31 Pd   -0.04335   -0.00929    0.07740
 32 Pd    0.00578    0.04345    0.00042
 33 Pd   -0.00553    0.01081    0.00908
 34 Pd   -0.05028   -0.02702   -0.02761
 35 Pd    0.03126    0.02553   -0.02562
 36 Pd   -0.00461   -0.00191    0.08018
 37 Au   -0.03668   -0.02248    0.07407
 38 Pd    0.05776   -0.00274    0.02789
 39 Pd    0.03677   -0.01681    0.06261
 40 Au    0.01480    0.03663    0.00654
 41 Pd   -0.03753   -0.00926   -0.06161
 42 Pd   -0.02645    0.01160   -0.02250
 43 Pd   -0.01609   -0.00537   -0.01815
 44 Pd    0.03238   -0.00884    0.00422
 45 Au    0.07044   -0.00865    0.03822
 46 Au    0.01022    0.05008    0.03445

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.284144   -0.037397   10.107311    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.091767    2.180036    9.987454    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.594980    4.030727   10.839799    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813605    1.820238   10.834866    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241860    3.672662   11.534930    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468473    1.465203   11.529354    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.939255    3.306366   12.461297    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163023    1.110662   12.460741    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.696184    2.924471   13.235904    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.893366    0.727324   13.251483    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380456    2.588254   14.062027    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.573322    0.347423   14.056137    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073660    2.205843   14.918545    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.288080   -0.018837   14.941172    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.803339    1.809782   15.727541    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610099    4.053567   15.724846    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.508516    1.456699   16.527380    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316254    3.648711   16.605148    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171648    1.116713   17.448590    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.982031    3.273140   17.435066    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.847632    0.780583   18.333053    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689278    2.954846   18.176391    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601927    0.407822   18.917647    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.298431    2.548584   18.888433    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.958195    4.349707   10.087025    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.690025    6.582040   10.100097    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.176170    8.434740   10.830834    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.353175    6.238953   10.845801    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.875485    8.095393   11.539724    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.067979    5.871103   11.462599    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535642    7.713608   12.479341    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.757326    5.526102   12.469940    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.293079    7.316223   13.264876    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.479276    5.151350   13.268568    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.960983    6.986239   14.058329    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.165820    4.785635   14.079522    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.671149    6.590544   14.910393    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.872086    4.418454   14.917604    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383783    6.210415   15.733572    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.180597    8.419606   15.728373    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.057459    5.817644   16.644652    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.913435    8.021530   16.515920    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.804376    5.473468   17.467384    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554193    7.671947   17.450209    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.488617    5.110776   18.143275    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.217623    7.329466   18.285757    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.056701    7.021864   19.018721    ( 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 16:41:00  -134.752846  -2.49
iter:   2 16:42:17  -134.833436  -3.24  -2.78
iter:   3 16:43:34  -134.829352c -3.55  -2.66
iter:   4 16:44:51  -134.681382c -4.05  -2.61
iter:   5 16:46:08  -134.677557c -4.57  -3.18
iter:   6 16:47:24  -134.675631c -4.79  -3.29
iter:   7 16:48:41  -134.674921c -4.83  -3.38
iter:   8 16:49:57  -134.674530c -5.17  -3.56
iter:   9 16:51:14  -134.674490c -5.49  -3.70
iter:  10 16:52:32  -134.674876c -5.48  -3.60
iter:  11 16:53:49  -134.673887c -5.93  -3.79
iter:  12 16:55:08  -134.673921c -6.08  -3.94
iter:  13 16:56:27  -134.673917c -6.19  -4.07c
iter:  14 16:57:47  -134.673753c -6.52  -4.21c
iter:  15 16:59:06  -134.673692c -6.59  -4.31c
iter:  16 17:00:26  -134.673896c -6.97  -4.42c
iter:  17 17:01:44  -134.673666c -7.03  -4.29c
iter:  18 17:03:02  -134.673735c -7.35  -4.48c
iter:  19 17:04:20  -134.673766c -7.40c -4.59c

Converged after 19 iterations.

Dipole moment: (-152.286821, 2.786687, 0.016085) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.880618
Potential:      +36.087788
External:        +0.000000
XC:             +69.714691
Entropy (-ST):   -2.534093
Local:           -3.328581
--------------------------
Free energy:   -135.940813
Extrapolated:  -134.673766

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50179    1.46246
  0   350     -0.47943    1.37019
  0   351     -0.46781    1.31898
  0   352     -0.44709    1.22311

  1   349     -0.45006    1.23717
  1   350     -0.43204    1.15052
  1   351     -0.41408    1.06177
  1   352     -0.39344    0.95868


Fermi level: -0.40171

No gap

Forces in eV/Ang:
  0 Pd    0.00711    0.00079   -0.02154
  1 Au   -0.00175   -0.00164    0.01970
  2 Pd    0.01696    0.00314    0.01817
  3 Pd   -0.00603   -0.01394    0.00571
  4 Pd    0.03951    0.00082    0.00287
  5 Pd    0.00028   -0.00128    0.02382
  6 Pd    0.00971    0.00850    0.00955
  7 Pd    0.02274   -0.01086   -0.01249
  8 Pd   -0.03363    0.01715    0.01343
  9 Pd   -0.02056    0.00540    0.01662
 10 Au   -0.00574    0.03164   -0.06374
 11 Pd   -0.02310    0.00772   -0.02677
 12 Pd    0.00432   -0.00914    0.03481
 13 Au    0.03199   -0.02022    0.01201
 14 Au   -0.01184   -0.01444    0.00281
 15 Pd    0.00239   -0.01725   -0.00172
 16 Pd   -0.02155    0.01080   -0.02080
 17 Pd   -0.01346   -0.00911   -0.07223
 18 Pd   -0.02222   -0.01062    0.00269
 19 Pd   -0.03711    0.00755    0.00404
 20 Au   -0.00760    0.00361   -0.01018
 21 Pd    0.00283   -0.00973   -0.03630
 22 Pd   -0.00275    0.02701   -0.03198
 23 Pd    0.02020    0.01724   -0.00374
 24 Pd   -0.00447   -0.00215   -0.02705
 25 Pd    0.00511   -0.01062    0.00658
 26 Pd   -0.00591   -0.00239   -0.00168
 27 Pd    0.00733    0.00264    0.00405
 28 Pd   -0.00878   -0.02206    0.01765
 29 Au    0.01901   -0.01253   -0.00049
 30 Pd    0.00583   -0.01250   -0.00390
 31 Pd   -0.00263   -0.01348    0.01336
 32 Pd   -0.01405    0.03682    0.01148
 33 Pd    0.00043    0.00082    0.01508
 34 Pd   -0.00974    0.00169   -0.01277
 35 Pd   -0.00210    0.00878   -0.01270
 36 Pd    0.00925    0.00472    0.04715
 37 Au   -0.01279   -0.01534    0.05681
 38 Pd    0.01939    0.00133    0.01009
 39 Pd    0.00156   -0.01309    0.03385
 40 Au    0.00807   -0.00175   -0.00311
 41 Pd   -0.00668    0.01989   -0.01481
 42 Pd   -0.00859    0.01584   -0.02374
 43 Pd    0.00890    0.00482   -0.02433
 44 Pd    0.01403   -0.00736   -0.00210
 45 Au    0.02795   -0.01316    0.01324
 46 Au    0.00839    0.00860    0.03657

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.285935   -0.039092   10.107856    ( 0.0000,  0.0000,  0.0000)
   1 Au     8.092877    2.178668    9.989850    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.598475    4.030830   10.842550    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812550    1.817514   10.834880    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.246661    3.672943   11.530182    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.468368    1.465662   11.527721    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937665    3.308764   12.463872    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165120    1.110977   12.461434    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.690379    2.926934   13.237432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.889646    0.728688   13.253717    ( 0.0000,  0.0000,  0.0000)
  10 Au     5.380612    2.592238   14.050780    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.570312    0.349121   14.049519    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074213    2.204681   14.924632    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293193   -0.020694   14.945105    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800908    1.806383   15.728799    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610696    4.050537   15.722886    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506489    1.457457   16.518025    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.316496    3.646146   16.594518    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.168764    1.114542   17.451668    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978788    3.272964   17.437743    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.844918    0.781428   18.337301    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.687645    2.953232   18.169614    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.601079    0.414505   18.908743    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.297069    2.550656   18.884377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.962756    4.345669   10.086342    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.691700    6.579667   10.104029    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.175078    8.435183   10.830463    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.353821    6.239475   10.847561    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.873540    8.093247   11.536637    ( 0.0000,  0.0000,  0.0000)
  29 Au     8.070073    5.869357   11.454554    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.535167    7.713706   12.483441    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.754221    5.525592   12.475070    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.291972    7.321261   13.265534    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.478910    5.152491   13.270410    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.957440    6.985455   14.053991    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.166598    4.788591   14.075786    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.672422    6.590725   14.918441    ( 0.0000,  0.0000,  0.0000)
  37 Au     9.869429    4.416836   14.927835    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.388521    6.210536   15.735915    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.182234    8.416659   15.736468    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.058573    5.817821   16.648662    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.911695    8.021944   16.511245    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.803241    5.474501   17.467354    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.554968    7.671368   17.449696    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.491551    5.109137   18.141693    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.221858    7.328454   18.291698    ( 0.0000,  0.0000,  0.0000)
  46 Au     9.061195    7.027772   19.023606    ( 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 17:06:14  -134.704375  -3.14
iter:   2 17:07:33  -134.764216  -3.76  -3.01
iter:   3 17:08:52  -134.729496c -4.05  -2.79
iter:   4 17:10:09  -134.681600c -4.59  -2.84
iter:   5 17:11:26  -134.680259c -5.23  -3.44
iter:   6 17:12:45  -134.679424c -5.37  -3.56
iter:   7 17:14:02  -134.679331c -5.38  -3.68
iter:   8 17:15:20  -134.679472c -5.81  -3.87
iter:   9 17:16:37  -134.679221c -6.12  -3.98
iter:  10 17:17:54  -134.679584c -6.14  -3.89
iter:  11 17:19:13  -134.679286c -6.47  -4.11c
iter:  12 17:20:31  -134.679274c -6.67  -4.26c
iter:  13 17:21:47  -134.679204c -6.91  -4.37c
iter:  14 17:23:01  -134.679132c -7.05  -4.52c
iter:  15 17:24:17  -134.679181c -7.22  -4.62c
iter:  16 17:25:33  -134.679145c -7.61c -4.69c

Converged after 16 iterations.

Dipole moment: (-152.151320, 2.972729, 0.016068) |e|*Ang

Energy contributions relative to reference atoms: (reference = -10243855.690308)

Kinetic:       -235.754071
Potential:      +35.971538
External:        +0.000000
XC:             +69.697387
Entropy (-ST):   -2.533510
Local:           -3.327243
--------------------------
Free energy:   -135.945900
Extrapolated:  -134.679145

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.50335    1.46381
  0   350     -0.48064    1.37013
  0   351     -0.46804    1.31454
  0   352     -0.44868    1.22486

  1   349     -0.45082    1.23502
  1   350     -0.43314    1.14995
  1   351     -0.41521    1.06139
  1   352     -0.39552    0.96301


Fermi level: -0.40292

No gap

Forces in eV/Ang:
  0 Pd   -0.00412    0.00378   -0.01229
  1 Au    0.00024    0.00369    0.00642
  2 Pd    0.00373   -0.00127    0.02103
  3 Pd    0.00386   -0.00295    0.01708
  4 Pd    0.02111    0.00758    0.00357
  5 Pd   -0.00037   -0.01126    0.01914
  6 Pd    0.01926    0.00085    0.01134
  7 Pd    0.00566   -0.01009   -0.00443
  8 Pd   -0.01891    0.00883    0.00897
  9 Pd   -0.00873   -0.00038    0.01161
 10 Au   -0.00246   -0.00874   -0.02479
 11 Pd   -0.00053   -0.00251   -0.00188
 12 Pd   -0.01159   -0.01075   -0.00098
 13 Au   -0.01080    0.00958   -0.01546
 14 Au   -0.01015   -0.00672   -0.00590
 15 Pd    0.00369    0.00365   -0.00302
 16 Pd    0.00467    0.00758   -0.01528
 17 Pd   -0.02155   -0.00305   -0.03971
 18 Pd   -0.01575   -0.00592    0.00454
 19 Pd   -0.03337   -0.00757    0.01705
 20 Au   -0.00871    0.01070   -0.01354
 21 Pd    0.00202    0.00657   -0.02005
 22 Pd   -0.00001    0.00988   -0.01970
 23 Pd    0.02333    0.01521   -0.01924
 24 Pd   -0.00614    0.00295   -0.01132
 25 Pd    0.00243   -0.00839    0.00975
 26 Pd    0.00389   -0.01473    0.00215
 27 Pd    0.01047    0.00019    0.00873
 28 Pd   -0.00044   -0.01393    0.02475
 29 Au    0.00808    0.00212    0.01559
 30 Pd    0.00191   -0.01042   -0.00991
 31 Pd    0.01084   -0.01275    0.01207
 32 Pd   -0.00248    0.00286    0.00688
 33 Pd   -0.00215    0.01773    0.01108
 34 Pd    0.00503    0.00294    0.00657
 35 Pd    0.00069    0.00915   -0.00542
 36 Pd    0.00189    0.00080   -0.00086
 37 Au   -0.00067    0.00174    0.00622
 38 Pd    0.00267   -0.01010    0.00378
 39 Pd    0.00006   -0.00458    0.01020
 40 Au   -0.00434    0.00054    0.00181
 41 Pd   -0.00142    0.01232    0.00702
 42 Pd    0.00578    0.01600   -0.00708
 43 Pd    0.01497    0.00490   -0.01268
 44 Pd    0.00546    0.00053   -0.01389
 45 Au    0.00380   -0.01574    0.00415
 46 Au    0.00986    0.00085    0.01371

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    30.142    30.142   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    126.953   126.953   1.1% |
Hamiltonian:                                19.689     0.112   0.0% |
 Atomic:                                     2.113     0.788   0.0% |
  XC Correction:                             1.325     1.325   0.0% |
 Calculate atomic Hamiltonians:             11.211    11.211   0.1% |
 Communicate:                                0.079     0.079   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.055     0.055   0.0% |
 XC 3D grid:                                 6.117     6.117   0.1% |
LCAO initialization:                       120.347     0.478   0.0% |
 LCAO eigensolver:                           8.471     0.001   0.0% |
  Calculate projections:                     0.058     0.058   0.0% |
  DenseAtomicCorrection:                     0.053     0.053   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.616     0.616   0.0% |
  Potential matrix:                          7.692     7.692   0.1% |
  Sum over cells:                            0.045     0.045   0.0% |
 LCAO to grid:                             109.732   109.732   1.0% |
 Set positions (LCAO WFS):                   1.667     0.368   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.902     0.902   0.0% |
  ST tci:                                    0.316     0.316   0.0% |
  mktci:                                     0.078     0.078   0.0% |
PWDescriptor:                                0.709     0.709   0.0% |
Redistribute:                                0.037     0.037   0.0% |
SCF-cycle:                               10880.431   493.295   4.4% |-|
 Davidson:                                9065.000  1773.619  15.8% |-----|
  Apply H:                                 866.840   852.814   7.6% |--|
   HMM T:                                   14.026    14.026   0.1% |
  Subspace diag:                          1507.147     0.040   0.0% |
   calc_h_matrix:                         1085.394   240.478   2.1% ||
    Apply H:                               844.916   830.206   7.4% |--|
     HMM T:                                 14.709    14.709   0.1% |
   diagonalize:                             32.510    32.510   0.3% |
   rotate_psi:                             389.203   389.203   3.5% ||
  calc. matrices:                         3277.314  1538.454  13.7% |----|
   Apply H:                               1738.860  1710.060  15.2% |-----|
    HMM T:                                  28.800    28.800   0.3% |
  diagonalize:                             836.731   836.731   7.5% |--|
  rotate_psi:                              803.349   803.349   7.2% |--|
 Density:                                  841.307     0.008   0.0% |
  Atomic density matrices:                   2.074     2.074   0.0% |
  Mix:                                     317.316   317.316   2.8% ||
  Multipole moments:                         0.156     0.156   0.0% |
  Pseudo density:                          521.752   521.743   4.6% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              448.136     2.292   0.0% |
  Atomic:                                   50.942    21.139   0.2% |
   XC Correction:                           29.802    29.802   0.3% |
  Calculate atomic Hamiltonians:           255.806   255.806   2.3% ||
  Communicate:                               2.969     2.969   0.0% |
  Poisson:                                   1.145     1.145   0.0% |
  XC 3D grid:                              134.982   134.982   1.2% |
 Orthonormalize:                            32.694     0.003   0.0% |
  calc_s_matrix:                             5.371     5.371   0.0% |
  inverse-cholesky:                          0.494     0.494   0.0% |
  projections:                              18.143    18.143   0.2% |
  rotate_psi_s:                              8.683     8.683   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      52.945    52.945   0.5% |
-------------------------------------------------------------------
Total:                                             11231.255 100.0%

Memory usage: 1.33 GiB
Date: Wed Mar 22 17:25:54 2023
