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

User:   lacmarco@node054.cluster
Date:   Wed Mar 22 16:23:56 2023
Arch:   x86_64
Pid:    67159
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: 222.68 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    Pd                 
                                        Pd        
                   Pd             Pd              
             Pd     Pd      Au     Pd             
              Au      Pd     Au                   
        Pd             Pd             Pd          
                PPd            PPd                
          Au             Pd             Pd        
                   Pd     Pd      Au              
             Pd     Pd      Pd     Pd             
              Au      Pd     Au                   
        Au             Pd             Pd          
                PAu    Pd       Pd                
          Pd                                      
                          Pd                      
                    Pd                            
                                                  
                                                  
                                                  
                                                  

Positions:
   0 Pd     6.280886    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076072    2.198645   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.588107    4.030849   10.819387    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792921    1.832204   10.819387    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.280886    3.664408   11.638773    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485700    1.465763   11.638773    ( 0.0000,  0.0000,  0.0000)
   6 Au     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 Au     0.895327    0.732882   13.277546    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383293    2.565086   14.096933    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.588107    0.366441   14.096933    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076072    2.198645   14.916320    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.280886    0.000000   14.916320    ( 0.0000,  0.0000,  0.0000)
  14 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 Au     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 Au     9.871258    8.061698   11.638773    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.076072    5.863053   11.638773    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.564037    7.695258   12.458160    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.768851    5.496613   12.458160    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.280886    7.328817   13.277546    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.485700    5.130172   13.277546    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.973665    6.962376   14.096933    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.178479    4.763731   14.096933    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.666444    6.595935   14.916320    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.871258    4.397290   14.916320    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.383293    6.229494   15.735706    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.178479    8.428139   15.735706    ( 0.0000,  0.0000,  0.0000)
  40 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 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 16:27:15  -173.564471
iter:   2 16:28:23  -162.362352  -1.29  -1.20
iter:   3 16:29:29  -159.155856  -1.61  -1.27
iter:   4 16:30:35  -198.841961  -0.85  -1.29
iter:   5 16:31:41  -158.889337  -0.69  -1.23
iter:   6 16:32:46  -143.051698  -1.65  -1.66
iter:   7 16:33:53  -138.120054  -1.67  -1.79
iter:   8 16:34:59  -137.324301  -2.39  -1.79
iter:   9 16:36:05  -135.591125  -2.04  -1.88
iter:  10 16:37:10  -134.597585  -2.27  -1.98
iter:  11 16:38:16  -134.323315  -2.94  -2.12
iter:  12 16:39:23  -134.153427  -3.09  -2.17
iter:  13 16:40:30  -134.049579c -3.15  -2.23
iter:  14 16:41:38  -133.966364c -3.06  -2.28
iter:  15 16:42:46  -133.968232c -3.15  -2.37
iter:  16 16:43:53  -133.975614c -3.74  -2.47
iter:  17 16:45:01  -133.909040c -3.78  -2.45
iter:  18 16:46:09  -133.903422c -3.83  -2.60
iter:  19 16:47:17  -133.888747c -3.78  -2.66
iter:  20 16:48:23  -133.890013c -4.35  -2.75
iter:  21 16:49:29  -133.879866c -4.38  -2.80
iter:  22 16:50:35  -133.887223c -4.71  -2.88
iter:  23 16:51:41  -133.879778c -4.47  -2.90
iter:  24 16:52:48  -133.874885c -4.74  -2.97
iter:  25 16:53:55  -133.879159c -4.71  -3.05
iter:  26 16:55:01  -133.875380c -4.98  -3.04
iter:  27 16:56:09  -133.873973c -5.04  -3.14
iter:  28 16:57:17  -133.879829c -4.83  -3.25
iter:  29 16:58:24  -133.873158c -5.33  -3.24
iter:  30 16:59:32  -133.871718c -5.56  -3.37
iter:  31 17:00:40  -133.870946c -5.44  -3.66
iter:  32 17:01:50  -133.872824c -5.78  -3.76
iter:  33 17:02:59  -133.871091c -5.94  -3.69
iter:  34 17:04:08  -133.871168c -6.16  -4.02c
iter:  35 17:05:15  -133.871180c -6.29  -4.25c
iter:  36 17:06:24  -133.871196c -7.16  -4.18c
iter:  37 17:07:32  -133.871199c -7.53c -4.57c

Converged after 37 iterations.

Dipole moment: (-158.198033, -0.994144, -0.014467) |e|*Ang

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

Kinetic:       -222.635573
Potential:      +26.205408
External:        +0.000000
XC:             +67.236870
Entropy (-ST):   -2.610320
Local:           -3.372744
--------------------------
Free energy:   -135.176359
Extrapolated:  -133.871199

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45042    1.53143
  0   350     -0.43154    1.46034
  0   351     -0.40653    1.35632
  0   352     -0.36421    1.15973

  1   349     -0.37435    1.20867
  1   350     -0.36456    1.16141
  1   351     -0.35751    1.12689
  1   352     -0.34184    1.04920


Fermi level: -0.33199

No gap

Forces in eV/Ang:
  0 Pd    0.20151   -0.13407    0.36457
  1 Pd    0.01989   -0.12607    0.30973
  2 Pd   -0.05143    0.17255    0.06945
  3 Pd   -0.07443    0.17559   -0.25875
  4 Pd   -0.12704    0.18814   -0.28698
  5 Au    0.21367    0.29764   -0.84678
  6 Au   -0.13122    0.27485   -0.20099
  7 Pd   -0.14567   -0.08796   -0.08946
  8 Pd    0.22119    0.43856   -0.00672
  9 Au   -0.39278   -0.18473   -0.06792
 10 Pd    0.15574    0.19339    0.19853
 11 Au    0.40608   -0.18083    0.47483
 12 Pd   -0.44280   -0.03602   -0.03699
 13 Pd    0.13918   -0.00685   -0.04700
 14 Au    0.07947    0.09518    0.17004
 15 Pd    0.13933    0.21790   -0.03338
 16 Pd    0.39998    0.10959    0.13108
 17 Pd   -0.13787   -0.07144    0.19539
 18 Pd   -0.11285    0.08809    0.15927
 19 Au   -0.16809   -0.02908    0.64606
 20 Pd   -0.10770   -0.04174    0.06791
 21 Pd    0.16364    0.22180    0.01004
 22 Au   -0.00267   -0.00670    0.04501
 23 Pd   -0.21394   -0.05078   -0.56456
 24 Pd    0.14193   -0.00573    0.34393
 25 Pd    0.16676   -0.16762    0.36939
 26 Pd   -0.23861   -0.03886   -0.07492
 27 Pd   -0.01736    0.01208    0.18351
 28 Au   -0.09949   -0.37205   -0.97990
 29 Pd   -0.19852    0.04378   -0.28497
 30 Pd    0.24744   -0.21125   -0.05340
 31 Pd    0.09979   -0.01288   -0.04891
 32 Pd   -0.10574   -0.17934    0.01505
 33 Pd    0.05352   -0.03228    0.04227
 34 Pd   -0.03045   -0.25277    0.07868
 35 Pd   -0.18562    0.02466    0.00421
 36 Pd    0.07518   -0.16122   -0.04741
 37 Pd    0.14614    0.25876   -0.20925
 38 Pd   -0.21584   -0.05904   -0.18375
 39 Pd   -0.22341    0.01038   -0.09405
 40 Au    0.01986   -0.16048    0.26812
 41 Pd    0.13390   -0.27935    0.14720
 42 Pd    0.24858    0.03585    0.24193
 43 Pd    0.06078   -0.13275    0.12100
 44 Pd   -0.06949   -0.13175   -0.25966
 45 Au   -0.17085    0.01478    0.35460
 46 Pd    0.13462    0.27830   -0.37997

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.301037   -0.013407   10.036457    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.078061    2.186038   10.030973    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582963    4.048104   10.826332    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.785477    1.849763   10.793511    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.268182    3.683222   11.610075    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.507067    1.495527   11.554095    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960544    3.325453   12.438061    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163912    1.090526   12.449214    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712632    2.975383   13.276875    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.856050    0.714409   13.270755    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.398867    2.584425   14.116786    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.628715    0.348358   14.144416    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.031792    2.195043   14.912621    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.294804   -0.000685   14.911620    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.800867    1.841722   15.752710    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.602040    4.052639   15.732369    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.525698    1.476723   16.568201    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.267099    3.657264   16.574632    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.167194    1.108132   17.390407    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.956856    3.295060   17.439086    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.884557    0.728708   18.200657    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706877    2.953706   18.194870    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.587840    0.365771   19.017754    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.361899    2.560008   18.956797    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.885452    4.396717   10.034393    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.683121    6.579173   10.036939    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.154618    8.424253   10.811894    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.381557    6.230702   10.837738    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.861310    8.024493   11.540783    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.056220    5.867432   11.610276    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.588781    7.674132   12.452820    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.778830    5.495324   12.453269    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270312    7.310883   13.279052    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.491052    5.126943   13.281773    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970620    6.937099   14.104801    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.159917    4.766197   14.097354    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.673962    6.579813   14.911579    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.885872    4.423166   14.895395    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361709    6.223590   15.717331    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.156138    8.429178   15.726302    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.078058    5.847005   16.581905    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.884648    8.033763   16.569813    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.793709    5.500198   17.398672    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.570115    7.681982   17.386580    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.478751    5.116996   18.167900    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.263801    7.330295   18.229326    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.987128    6.990206   18.975256    ( 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 17:09:10  -141.728199  -1.26
iter:   2 17:10:18  -144.123151  -1.62  -1.85
iter:   3 17:11:26  -141.542684  -1.81  -1.79
iter:   4 17:12:34  -135.301170  -2.54  -1.84
iter:   5 17:13:41  -134.590644  -2.79  -2.26
iter:   6 17:14:50  -134.464058  -3.05  -2.46
iter:   7 17:15:59  -134.390402c -3.39  -2.51
iter:   8 17:17:08  -134.350989c -3.38  -2.62
iter:   9 17:18:15  -134.300427c -3.96  -2.72
iter:  10 17:19:24  -134.294982c -4.44  -2.92
iter:  11 17:20:32  -134.291018c -4.55  -3.01
iter:  12 17:21:41  -134.289972c -4.57  -3.13
iter:  13 17:22:49  -134.290426c -4.79  -3.25
iter:  14 17:23:59  -134.294770c -5.10  -3.26
iter:  15 17:25:09  -134.288414c -5.27  -3.26
iter:  16 17:26:16  -134.288141c -5.33  -3.45
iter:  17 17:27:25  -134.288098c -5.34  -3.66
iter:  18 17:28:33  -134.287811c -5.77  -3.82
iter:  19 17:29:41  -134.287688c -6.16  -3.86
iter:  20 17:30:49  -134.288253c -6.30  -3.93
iter:  21 17:31:57  -134.287452c -6.34  -3.83
iter:  22 17:33:05  -134.287537c -6.51  -4.03c
iter:  23 17:34:14  -134.287512c -6.71  -4.16c
iter:  24 17:35:22  -134.287433c -7.07  -4.24c
iter:  25 17:36:30  -134.287451c -7.05  -4.31c
iter:  26 17:37:38  -134.287638c -7.19  -4.29c
iter:  27 17:38:46  -134.287407c -7.12  -4.26c
iter:  28 17:39:54  -134.287485c -7.43c -4.44c

Converged after 28 iterations.

Dipole moment: (-155.270985, -1.813110, -0.019136) |e|*Ang

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

Kinetic:       -230.378505
Potential:      +32.657802
External:        +0.000000
XC:             +68.071333
Entropy (-ST):   -2.605720
Local:           -3.335255
--------------------------
Free energy:   -135.590345
Extrapolated:  -134.287485

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.45789    1.52030
  0   350     -0.43796    1.44393
  0   351     -0.41420    1.34373
  0   352     -0.37085    1.14060

  1   349     -0.38476    1.20800
  1   350     -0.37162    1.14437
  1   351     -0.36871    1.13009
  1   352     -0.35069    1.04072


Fermi level: -0.34254

No gap

Forces in eV/Ang:
  0 Pd    0.12037   -0.15171    0.12345
  1 Pd   -0.00998   -0.08604    0.16096
  2 Pd    0.00670    0.09334   -0.00636
  3 Pd    0.00872   -0.00335    0.00141
  4 Pd   -0.06850    0.11448   -0.16947
  5 Au   -0.13297    0.00041   -0.28011
  6 Au   -0.08142    0.02301    0.13971
  7 Pd   -0.15498    0.06208    0.04563
  8 Pd    0.09687   -0.13334   -0.00060
  9 Au    0.22395   -0.00582   -0.06353
 10 Pd   -0.03875    0.02388   -0.10292
 11 Au   -0.02638    0.00210   -0.26838
 12 Pd   -0.02326    0.11876    0.05043
 13 Pd    0.08767   -0.05410    0.00259
 14 Au   -0.04173    0.06359   -0.02672
 15 Pd    0.01440    0.01492   -0.02867
 16 Pd    0.08098   -0.03241    0.01678
 17 Pd    0.08874    0.10555    0.08696
 18 Pd    0.04096   -0.04802    0.13810
 19 Au   -0.03184    0.00262    0.29588
 20 Pd   -0.06222    0.00183   -0.00543
 21 Pd   -0.00262    0.07644   -0.00947
 22 Au   -0.00836    0.04728   -0.00073
 23 Pd   -0.10923   -0.01701   -0.20162
 24 Pd    0.09635    0.04833    0.12597
 25 Pd    0.19927   -0.13248    0.10639
 26 Pd   -0.07026   -0.03325   -0.05313
 27 Pd    0.02434   -0.04408    0.05165
 28 Au   -0.04888    0.13009   -0.31764
 29 Pd   -0.13141    0.05618   -0.17112
 30 Pd   -0.10361    0.05257    0.06488
 31 Pd   -0.01193    0.11661    0.04096
 32 Pd   -0.00457   -0.12791    0.02040
 33 Pd    0.05501   -0.03207   -0.01189
 34 Pd    0.00353    0.02699   -0.09645
 35 Pd   -0.03360    0.01189    0.04465
 36 Pd    0.04342   -0.06360   -0.03082
 37 Pd   -0.03894   -0.04100    0.07958
 38 Pd    0.03582    0.03356    0.02726
 39 Pd   -0.05197   -0.06842    0.08471
 40 Au   -0.10282   -0.13802    0.12135
 41 Pd    0.03927   -0.07011   -0.00004
 42 Pd    0.07899   -0.06554    0.13262
 43 Pd    0.06226   -0.04387    0.08258
 44 Pd    0.01914   -0.00215   -0.10596
 45 Au   -0.10454   -0.00401    0.12972
 46 Pd    0.07247    0.17476   -0.16239

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.320386   -0.035206   10.059712    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.077247    2.172595   10.057718    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582687    4.063460   10.827039    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784956    1.853138   10.788098    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.256904    3.701549   11.582762    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.495115    1.502007   11.500906    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.947565    3.334257   12.451127    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.141456    1.096361   12.452966    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.729479    2.968243   13.276655    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.875470    0.709694   13.261372    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.397403    2.591578   14.108250    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.634198    0.344714   14.121234    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.019330    2.209061   14.918106    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.308733   -0.007574   14.910928    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.797384    1.851700   15.753053    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.606843    4.059204   15.728076    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.544427    1.475052   16.573123    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.275177    3.668873   16.589687    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.169860    1.104051   17.411053    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.949258    3.294758   17.489904    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.874479    0.728035   18.201447    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.710086    2.968021   18.193907    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.586740    0.371517   19.018634    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.343669    2.556792   18.919483    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.900522    4.402614   10.057517    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.711551    6.559047   10.058173    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.140710    8.419271   10.803657    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.384215    6.225471   10.848136    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.853071    8.032666   11.480043    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.035559    5.875377   11.582800    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.581216    7.676120   12.459750    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.779499    5.509575   12.457317    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.267458    7.291073   13.281918    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.499061    5.122250   13.281204    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.970402    6.935002   14.094484    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.151722    4.768210   14.103008    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.680996    6.568407   14.906716    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.884176    4.423646   14.900791    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.361510    6.226496   15.716759    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.144838    8.420877   15.734825    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.065676    5.826342   16.602815    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.892433    8.018995   16.572987    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.808920    5.492806   17.420422    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.579185    7.673650   17.399482    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.479635    5.113882   18.149089    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.247086    7.330114   18.253148    ( 0.0000,  0.0000,  0.0000)
  46 Pd     8.999065    7.017991   18.946816    ( 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 17:41:32  -136.617862  -1.81
iter:   2 17:42:39  -136.709894  -2.08  -2.09
iter:   3 17:43:47  -137.793340  -2.35  -2.13
iter:   4 17:44:53  -134.521197  -2.98  -2.00
iter:   5 17:45:59  -134.452919  -3.53  -2.71
iter:   6 17:47:06  -134.445599c -4.00  -2.80
iter:   7 17:48:12  -134.424816c -4.32  -2.85
iter:   8 17:49:17  -134.418670c -4.08  -2.97
iter:   9 17:50:24  -134.414183c -4.50  -3.12
iter:  10 17:51:30  -134.413451c -4.94  -3.26
iter:  11 17:52:37  -134.412886c -4.84  -3.34
iter:  12 17:53:43  -134.412295c -5.31  -3.50
iter:  13 17:54:51  -134.411971c -5.60  -3.58
iter:  14 17:55:59  -134.413850c -5.68  -3.66
iter:  15 17:57:07  -134.411679c -5.86  -3.59
iter:  16 17:58:15  -134.411671c -5.95  -3.85
iter:  17 17:59:22  -134.411672c -6.11  -4.01c
iter:  18 18:00:31  -134.411600c -6.52  -4.11c
iter:  19 18:01:38  -134.411517c -6.85  -4.20c
iter:  20 18:02:46  -134.411775c -6.85  -4.26c
iter:  21 18:03:53  -134.411484c -6.95  -4.17c
iter:  22 18:04:59  -134.411512c -7.17  -4.40c
iter:  23 18:06:08  -134.411525c -7.41c -4.48c

Converged after 23 iterations.

Dipole moment: (-154.090381, -0.559744, -0.019152) |e|*Ang

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

Kinetic:       -232.030098
Potential:      +33.889644
External:        +0.000000
XC:             +68.381833
Entropy (-ST):   -2.593700
Local:           -3.356053
--------------------------
Free energy:   -135.708375
Extrapolated:  -134.411525

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.46757    1.51680
  0   350     -0.44588    1.43295
  0   351     -0.42144    1.32864
  0   352     -0.37928    1.12977

  1   349     -0.39741    1.21764
  1   350     -0.38259    1.14600
  1   351     -0.37608    1.11405
  1   352     -0.35664    1.01733


Fermi level: -0.35318

No gap

Forces in eV/Ang:
  0 Pd    0.02371   -0.11962    0.00024
  1 Pd   -0.00179   -0.02852    0.08768
  2 Pd    0.01411   -0.02360   -0.00548
  3 Pd   -0.04083    0.02742    0.01235
  4 Pd   -0.01630   -0.00631   -0.09505
  5 Au   -0.05746   -0.01702   -0.16587
  6 Au   -0.01162   -0.00339    0.12738
  7 Pd   -0.02116    0.05235    0.12863
  8 Pd   -0.02026   -0.08844   -0.03323
  9 Au    0.02043    0.00930   -0.01218
 10 Pd   -0.03868   -0.05114   -0.08904
 11 Au   -0.02627    0.01621   -0.11665
 12 Pd    0.08461    0.01852    0.08698
 13 Pd   -0.02818    0.00957    0.02214
 14 Au   -0.02566   -0.04020   -0.00447
 15 Pd    0.00542   -0.08019   -0.04056
 16 Pd   -0.06953   -0.10654   -0.20240
 17 Pd    0.07732    0.01716   -0.01961
 18 Pd    0.05642   -0.03542    0.06521
 19 Au    0.02243   -0.00872    0.17113
 20 Pd   -0.00430    0.03563   -0.03171
 21 Pd   -0.07494   -0.02862   -0.02383
 22 Au   -0.01093    0.06910   -0.02120
 23 Pd   -0.02365    0.02769    0.02822
 24 Pd    0.02922    0.02454    0.07042
 25 Pd    0.13458   -0.03147   -0.02852
 26 Pd    0.01934   -0.00183    0.02154
 27 Pd    0.01711   -0.02015   -0.01777
 28 Au   -0.02522    0.05752   -0.19432
 29 Pd    0.00792    0.02265   -0.08340
 30 Pd   -0.09482    0.07528    0.06445
 31 Pd   -0.08238    0.04480    0.09367
 32 Pd    0.05022    0.06286   -0.00308
 33 Pd   -0.01420   -0.01168   -0.01132
 34 Pd   -0.00513    0.03153   -0.05280
 35 Pd    0.02606    0.01430    0.01184
 36 Pd   -0.01029    0.02927    0.03062
 37 Pd   -0.05225   -0.04197    0.12958
 38 Pd    0.05933    0.02902    0.06635
 39 Pd    0.07865   -0.02401    0.03598
 40 Au    0.00096    0.00017    0.03666
 41 Pd    0.03846    0.03703   -0.18694
 42 Pd   -0.04158   -0.03103    0.03943
 43 Pd   -0.01661    0.01078    0.02611
 44 Pd    0.05197    0.03155    0.00570
 45 Au    0.00138   -0.02186    0.08633
 46 Pd    0.00426    0.06486   -0.01655

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.333047   -0.061644   10.072286    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076921    2.162240   10.083382    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.584016    4.067616   10.827298    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.778120    1.860238   10.784981    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.249063    3.709419   11.556099    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.485004    1.505284   11.448481    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.939726    3.340060   12.471732    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.128657    1.104939   12.471623    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.735198    2.957999   13.271772    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881007    0.707229   13.255471    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.393119    2.589072   14.094717    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.637017    0.343664   14.101564    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.021866    2.216379   14.932056    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.311345   -0.008789   14.913298    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.793363    1.850672   15.754454    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610924    4.052627   15.720371    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.545829    1.460520   16.547587    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.287559    3.674724   16.594558    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177585    1.098520   17.429615    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.947801    3.293081   17.539961    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.868998    0.732390   18.197987    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.702429    2.971638   18.190280    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.584756    0.383359   19.016444    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331283    2.558993   18.903607    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.911744    4.408181   10.079795    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.742891    6.545381   10.065976    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.135731    8.416765   10.802890    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.387419    6.220840   10.851446    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.845374    8.039632   11.419332    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.026956    5.881976   11.557757    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.567762    7.685176   12.470836    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.769144    5.520977   12.471562    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.272379    7.290811   13.282689    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.500549    5.118522   13.279862    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.969251    6.935884   14.084112    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.150368    4.771253   14.106793    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.682930    6.566618   14.908773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.877770    4.420759   14.918833    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.367451    6.231016   15.723925    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.149415    8.414565   15.741980    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.061542    5.817063   16.618634    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.902237    8.015762   16.549197    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.811319    5.486111   17.436646    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.580798    7.670666   17.409239    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.486568    5.115759   18.140154    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.239294    7.327104   18.278063    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.005517    7.040432   18.929867    ( 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 18:07:47  -134.845515  -2.11
iter:   2 18:08:55  -134.970179  -2.68  -2.44
iter:   3 18:10:04  -135.146081c -3.03  -2.44
iter:   4 18:11:13  -134.494781  -3.53  -2.34
iter:   5 18:12:22  -134.487215  -4.20  -2.95
iter:   6 18:13:31  -134.480260c -4.24  -3.03
iter:   7 18:14:40  -134.477109c -4.43  -3.15
iter:   8 18:15:48  -134.475709c -4.81  -3.30
iter:   9 18:16:58  -134.474587c -5.01  -3.42
iter:  10 18:18:07  -134.474936c -5.06  -3.58
iter:  11 18:19:16  -134.475234c -5.47  -3.71
iter:  12 18:20:24  -134.474473c -5.73  -3.52
iter:  13 18:21:32  -134.474361c -6.05  -3.83
iter:  14 18:22:40  -134.474054c -5.97  -3.90
iter:  15 18:23:49  -134.474055c -6.23  -4.09c
iter:  16 18:24:56  -134.474071c -6.57  -4.24c
iter:  17 18:26:04  -134.473924c -6.82  -4.31c
iter:  18 18:27:12  -134.474047c -7.02  -4.21c
iter:  19 18:28:20  -134.474045c -7.16  -4.38c
iter:  20 18:29:29  -134.474013c -7.18  -4.46c
iter:  21 18:30:37  -134.474034c -7.40  -4.59c
iter:  22 18:31:46  -134.474052c -7.71c -4.71c

Converged after 22 iterations.

Dipole moment: (-153.119583, 0.913675, -0.018385) |e|*Ang

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

Kinetic:       -233.962704
Potential:      +35.378417
External:        +0.000000
XC:             +68.747696
Entropy (-ST):   -2.580562
Local:           -3.347180
--------------------------
Free energy:   -135.764333
Extrapolated:  -134.474052

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.47565    1.50872
  0   350     -0.45441    1.42587
  0   351     -0.42959    1.31917
  0   352     -0.38819    1.12308

  1   349     -0.41092    1.23301
  1   350     -0.39180    1.14081
  1   351     -0.38113    1.08821
  1   352     -0.36362    1.00089


Fermi level: -0.36345

No gap

Forces in eV/Ang:
  0 Pd   -0.02554   -0.02766   -0.01901
  1 Pd   -0.01316    0.00113    0.04010
  2 Pd   -0.00867   -0.06689    0.01036
  3 Pd   -0.05296    0.02673    0.01397
  4 Pd    0.03732   -0.07608    0.00574
  5 Au    0.02831   -0.05480   -0.06561
  6 Au    0.00580    0.00620    0.06635
  7 Pd    0.00840    0.01325    0.05882
  8 Pd   -0.08776   -0.02229   -0.03057
  9 Au   -0.02503    0.01864    0.01166
 10 Pd    0.01953   -0.02521   -0.06211
 11 Au   -0.07514    0.01941   -0.13241
 12 Pd    0.06265   -0.04255    0.10812
 13 Pd   -0.00514    0.01549    0.04562
 14 Au   -0.02272   -0.04092   -0.02834
 15 Pd    0.00573   -0.06192   -0.01070
 16 Pd   -0.03710   -0.02017   -0.07549
 17 Pd    0.00493   -0.09296   -0.06105
 18 Pd   -0.01337   -0.01356   -0.00162
 19 Au   -0.00614    0.02694    0.06693
 20 Pd    0.04269   -0.00687   -0.00600
 21 Pd   -0.02020   -0.06261   -0.02596
 22 Au   -0.01249    0.05638   -0.08720
 23 Pd    0.00175    0.01736    0.02616
 24 Pd   -0.01476    0.01759    0.03304
 25 Pd    0.01934    0.02747   -0.04423
 26 Pd    0.04704    0.02549    0.04026
 27 Pd    0.02030    0.00021   -0.00641
 28 Au    0.03053   -0.00570   -0.08237
 29 Pd    0.07483   -0.01851    0.01002
 30 Pd   -0.02239    0.02538   -0.00005
 31 Pd   -0.04647    0.00369    0.05383
 32 Pd    0.00019    0.08898    0.00284
 33 Pd   -0.03243    0.03765    0.00605
 34 Pd   -0.01071    0.01443   -0.02531
 35 Pd    0.01033    0.01695   -0.01906
 36 Pd   -0.00848    0.00976    0.05687
 37 Pd   -0.01095   -0.01436    0.11724
 38 Pd    0.03527    0.01314    0.02622
 39 Pd    0.07287   -0.01050    0.01355
 40 Au    0.06346    0.07074   -0.00368
 41 Pd   -0.00064    0.02932   -0.09743
 42 Pd   -0.06051    0.02043   -0.02507
 43 Pd   -0.04502    0.03397    0.00594
 44 Pd    0.01548    0.00411    0.04066
 45 Au    0.05939   -0.00045    0.03651
 46 Pd   -0.01054    0.02162    0.02418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.336143   -0.075792   10.077149    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074938    2.157440   10.100120    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.583032    4.062209   10.829014    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.768919    1.866530   10.784818    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.250204    3.704186   11.545346    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.484804    1.500121   11.416392    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.936266    3.344234   12.487768    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122778    1.109697   12.484848    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.727641    2.951964   13.266298    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.881381    0.708105   13.253982    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394748    2.586438   14.081763    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.628973    0.345180   14.075563    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.028382    2.214547   14.951219    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.313737   -0.008072   14.919968    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788814    1.846538   15.751261    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.613736    4.043878   15.716221    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.544732    1.454002   16.531780    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.292408    3.665163   16.590124    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177933    1.094767   17.437617    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.945104    3.296257   17.570918    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.871695    0.732371   18.196529    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.698507    2.966600   18.185666    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.582363    0.394983   19.004141    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.325148    2.561336   18.896329    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.915178    4.412924   10.094195    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.758241    6.542230   10.065861    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.138325    8.418775   10.806790    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.391405    6.218892   10.853357    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.846147    8.041274   11.381431    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.031446    5.882434   11.547978    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.560513    7.690903   12.474635    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760428    5.526595   12.483104    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.273018    7.299516   13.283752    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.497833    5.121949   13.280335    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.967405    6.937328   14.076521    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.149833    4.774708   14.106036    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.683494    6.565429   14.916246    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874628    4.418573   14.939976    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.373395    6.234320   15.728932    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.158405    8.410234   15.746836    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067280    5.820885   16.625887    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.906082    8.016160   16.530570    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806450    5.486115   17.441154    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.576566    7.673031   17.414764    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.490466    5.116082   18.140061    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.242541    7.326278   18.293733    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.007817    7.053933   18.923762    ( 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 18:33:25  -134.683872  -2.46
iter:   2 18:34:33  -134.984406  -2.96  -2.62
iter:   3 18:35:42  -134.908911c -3.23  -2.44
iter:   4 18:36:50  -134.510424  -3.81  -2.43
iter:   5 18:37:59  -134.505194  -4.52  -3.15
iter:   6 18:39:08  -134.503290c -4.75  -3.22
iter:   7 18:40:16  -134.501747c -4.71  -3.33
iter:   8 18:41:25  -134.501480c -5.16  -3.54
iter:   9 18:42:33  -134.502444c -5.46  -3.64
iter:  10 18:43:42  -134.501177c -5.62  -3.61
iter:  11 18:44:50  -134.501327c -5.63  -3.69
iter:  12 18:45:58  -134.501270c -5.99  -3.92
iter:  13 18:47:07  -134.501280c -6.24  -4.03c
iter:  14 18:48:16  -134.501072c -6.30  -4.14c
iter:  15 18:49:24  -134.501001c -6.64  -4.24c
iter:  16 18:50:33  -134.501120c -7.01  -4.31c
iter:  17 18:51:40  -134.500942c -7.12  -4.25c
iter:  18 18:52:49  -134.500962c -7.29  -4.35c
iter:  19 18:53:56  -134.500963c -7.25  -4.45c
iter:  20 18:55:06  -134.500924c -7.53c -4.57c

Converged after 20 iterations.

Dipole moment: (-152.887709, 1.598514, -0.017298) |e|*Ang

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

Kinetic:       -235.053987
Potential:      +36.250478
External:        +0.000000
XC:             +68.921221
Entropy (-ST):   -2.574729
Local:           -3.331271
--------------------------
Free energy:   -135.788289
Extrapolated:  -134.500924

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48067    1.50577
  0   350     -0.46041    1.42660
  0   351     -0.43514    1.31799
  0   352     -0.39372    1.12170

  1   349     -0.41785    1.23828
  1   350     -0.39581    1.13198
  1   351     -0.38482    1.07762
  1   352     -0.36920    0.99970


Fermi level: -0.36926

No gap

Forces in eV/Ang:
  0 Pd    0.00412    0.01880   -0.03568
  1 Pd   -0.01426    0.01573   -0.00213
  2 Pd   -0.00553   -0.02582    0.02597
  3 Pd   -0.02502    0.00975    0.00933
  4 Pd    0.01912   -0.03883    0.04877
  5 Au    0.02556   -0.03137   -0.00160
  6 Au    0.00374   -0.00274    0.03841
  7 Pd    0.02994   -0.02218    0.00444
  8 Pd   -0.03421    0.03806   -0.01126
  9 Au   -0.05088    0.00596   -0.00206
 10 Pd   -0.00294    0.00333   -0.02772
 11 Au   -0.01307    0.00895   -0.06276
 12 Pd    0.01987   -0.03389    0.04933
 13 Pd   -0.03780    0.00245    0.02320
 14 Au    0.00798   -0.01197   -0.00569
 15 Pd    0.01239   -0.01180    0.00223
 16 Pd   -0.02481    0.01155   -0.04949
 17 Pd   -0.01588   -0.02739   -0.05660
 18 Pd   -0.01776   -0.01686   -0.00314
 19 Au   -0.02514    0.02054    0.01233
 20 Pd    0.01276    0.00715   -0.00186
 21 Pd    0.00307   -0.00374   -0.03331
 22 Au   -0.00268    0.01194   -0.06399
 23 Pd    0.02168    0.02033    0.02270
 24 Pd   -0.02664    0.00638   -0.00017
 25 Pd   -0.02418   -0.00051   -0.03148
 26 Pd    0.01958    0.01311    0.02709
 27 Pd    0.02823   -0.01831    0.02101
 28 Au    0.03274   -0.02455   -0.01379
 29 Pd    0.04046   -0.01076    0.05225
 30 Pd    0.02200   -0.02570   -0.00945
 31 Pd    0.01842   -0.00565    0.01568
 32 Pd   -0.02203    0.03526    0.00276
 33 Pd   -0.02144    0.02032    0.00805
 34 Pd   -0.00936   -0.00492   -0.01348
 35 Pd   -0.01282    0.01638    0.00105
 36 Pd    0.00684    0.01894    0.02288
 37 Pd    0.00719    0.00343    0.05092
 38 Pd    0.00925   -0.01826    0.02173
 39 Pd    0.01380   -0.00997    0.00657
 40 Au   -0.00050    0.01821   -0.03118
 41 Pd    0.00318    0.03274   -0.03255
 42 Pd    0.00249    0.01776   -0.01323
 43 Pd   -0.00253    0.00123    0.00400
 44 Pd   -0.01150   -0.00549    0.01029
 45 Au    0.02402    0.00281   -0.00803
 46 Pd    0.01327   -0.00522    0.05502

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.337795   -0.076871   10.073881    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072756    2.158172   10.103575    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.582287    4.058382   10.832511    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.764169    1.868825   10.786100    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252434    3.698912   11.548671    ( 0.0000,  0.0000,  0.0000)
   5 Au     4.487064    1.495184   11.409248    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.935786    3.344569   12.496470    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.124858    1.108185   12.488323    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.722435    2.954707   13.263855    ( 0.0000,  0.0000,  0.0000)
   9 Au     0.876227    0.709056   13.253140    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.394222    2.586280   14.075261    ( 0.0000,  0.0000,  0.0000)
  11 Au     3.625719    0.346681   14.061590    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.032312    2.210618   14.961137    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.309557   -0.007861   14.924084    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788781    1.844465   15.749855    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.615814    4.040657   15.715535    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.541374    1.453768   16.522111    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.291969    3.660798   16.582518    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.176220    1.091620   17.439401    ( 0.0000,  0.0000,  0.0000)
  19 Au     8.941479    3.299339   17.579397    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.873441    0.733465   18.195873    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.697880    2.965522   18.180551    ( 0.0000,  0.0000,  0.0000)
  22 Au     3.581558    0.398867   18.993977    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.326361    2.564347   18.897376    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.912894    4.414823   10.097278    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.759115    6.540925   10.062134    ( 0.0000,  0.0000,  0.0000)
  26 Pd     7.141026    8.420595   10.810705    ( 0.0000,  0.0000,  0.0000)
  27 Pd     5.395818    6.215950   10.856448    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.850097    8.039388   11.371546    ( 0.0000,  0.0000,  0.0000)
  29 Pd     8.036740    5.881505   11.551945    ( 0.0000,  0.0000,  0.0000)
  30 Pd    12.561179    7.689184   12.474655    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.760941    5.527526   12.487548    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.270557    7.305081   13.284348    ( 0.0000,  0.0000,  0.0000)
  33 Pd     4.494868    5.124862   13.281312    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.965926    6.937262   14.072893    ( 0.0000,  0.0000,  0.0000)
  35 Pd     7.148123    4.777447   14.106322    ( 0.0000,  0.0000,  0.0000)
  36 Pd    11.684594    6.567523   14.920327    ( 0.0000,  0.0000,  0.0000)
  37 Pd     9.874585    4.418215   14.950786    ( 0.0000,  0.0000,  0.0000)
  38 Pd     5.375997    6.232824   15.732962    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.161733    8.407848   15.749026    ( 0.0000,  0.0000,  0.0000)
  40 Au     8.067615    5.823169   16.623748    ( 0.0000,  0.0000,  0.0000)
  41 Pd     9.907428    8.020287   16.522608    ( 0.0000,  0.0000,  0.0000)
  42 Pd    10.806136    5.487903   17.440945    ( 0.0000,  0.0000,  0.0000)
  43 Pd    12.575793    7.673426   17.416626    ( 0.0000,  0.0000,  0.0000)
  44 Pd     4.489966    5.115604   18.140930    ( 0.0000,  0.0000,  0.0000)
  45 Au     6.245642    7.326380   18.296105    ( 0.0000,  0.0000,  0.0000)
  46 Pd     9.010201    7.056456   18.929034    ( 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 18:56:45  -134.551502  -3.12
iter:   2 18:57:53  -134.705914  -3.59  -2.95
iter:   3 18:59:01  -134.575844c -3.86  -2.57
iter:   4 19:00:10  -134.511169c -4.52  -2.83
iter:   5 19:01:19  -134.509603c -5.22  -3.45
iter:   6 19:02:26  -134.508987c -5.24  -3.57
iter:   7 19:03:35  -134.509046c -5.51  -3.71
iter:   8 19:04:44  -134.509094c -5.77  -3.84
iter:   9 19:05:53  -134.509292c -6.01  -3.96
iter:  10 19:07:03  -134.509123c -6.16  -4.06c
iter:  11 19:08:10  -134.509059c -6.21  -3.82
iter:  12 19:09:18  -134.509014c -6.65  -4.27c
iter:  13 19:10:25  -134.508947c -6.98  -4.38c
iter:  14 19:11:33  -134.508937c -7.03  -4.48c
iter:  15 19:12:41  -134.508933c -7.26  -4.61c
iter:  16 19:13:49  -134.508937c -7.54c -4.73c

Converged after 16 iterations.

Dipole moment: (-152.820950, 1.630954, -0.016134) |e|*Ang

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

Kinetic:       -234.985639
Potential:      +36.181695
External:        +0.000000
XC:             +68.920377
Entropy (-ST):   -2.574613
Local:           -3.338064
--------------------------
Free energy:   -135.796244
Extrapolated:  -134.508937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   349     -0.48092    1.50604
  0   350     -0.46118    1.42902
  0   351     -0.43583    1.32025
  0   352     -0.39484    1.12629

  1   349     -0.41786    1.23748
  1   350     -0.39504    1.12727
  1   351     -0.38538    1.07954
  1   352     -0.36929    0.99923


Fermi level: -0.36944

No gap

Forces in eV/Ang:
  0 Pd    0.01439    0.00050   -0.01647
  1 Pd   -0.01056    0.01305    0.00186
  2 Pd    0.00080   -0.00602    0.01077
  3 Pd    0.00042   -0.00343    0.00835
  4 Pd    0.00428   -0.01508    0.03807
  5 Au    0.00933   -0.01257   -0.00006
  6 Au   -0.00038    0.00493    0.02186
  7 Pd    0.00113   -0.01823   -0.00015
  8 Pd   -0.01423    0.01807    0.00729
  9 Au   -0.01305   -0.00017    0.01321
 10 Pd    0.00489    0.00047   -0.02066
 11 Au   -0.01150    0.00393   -0.03571
 12 Pd   -0.00487   -0.01676    0.01559
 13 Pd   -0.01063   -0.00178    0.00208
 14 Au    0.00072    0.00059   -0.01092
 15 Pd   -0.00123    0.00916   -0.00992
 16 Pd    0.00067    0.01578   -0.01154
 17 Pd   -0.01459   -0.01703   -0.01384
 18 Pd   -0.01633   -0.00075    0.00886
 19 Au   -0.02197    0.00662    0.00465
 20 Pd   -0.00391    0.01050   -0.00633
 21 Pd   -0.00028    0.00726   -0.02508
 22 Au    0.00926    0.00718   -0.04433
 23 Pd    0.01472    0.00512   -0.02002
 24 Pd   -0.01779    0.00204    0.01096
 25 Pd    0.00253   -0.01361   -0.01446
 26 Pd    0.00553   -0.00485    0.00204
 27 Pd    0.01099   -0.00839    0.01126
 28 Au    0.01168   -0.00820   -0.00337
 29 Pd    0.01304   -0.00136    0.04047
 30 Pd    0.02754   -0.01822   -0.03030
 31 Pd    0.01192   -0.00506    0.00447
 32 Pd   -0.01744    0.00218    0.02027
 33 Pd   -0.00070    0.00715    0.01367
 34 Pd   -0.00079   -0.00021   -0.00284
 35 Pd   -0.00599    0.00120    0.00030
 36 Pd   -0.00073    0.01042    0.00507
 37 Pd    0.00586    0.00458    0.01566
 38 Pd   -0.00761   -0.00043    0.00512
 39 Pd   -0.00901   -0.00016   -0.00351
 40 Au    0.00900    0.01588    0.00715
 41 Pd   -0.00876    0.00146   -0.00128
 42 Pd   -0.00607    0.01992   -0.00101
 43 Pd    0.00851   -0.00115    0.00810
 44 Pd   -0.00069   -0.00511    0.00165
 45 Au    0.01533   -0.00170   -0.00754
 46 Pd    0.01387   -0.00434   -0.00107

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    28.635    28.634   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    121.604   121.604   1.2% |
Hamiltonian:                                18.278     0.115   0.0% |
 Atomic:                                     1.796     0.908   0.0% |
  XC Correction:                             0.889     0.889   0.0% |
 Calculate atomic Hamiltonians:             11.255    11.255   0.1% |
 Communicate:                                0.018     0.018   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 5.029     5.029   0.0% |
LCAO initialization:                       119.746     0.375   0.0% |
 LCAO eigensolver:                           6.595     0.001   0.0% |
  Calculate projections:                     0.045     0.045   0.0% |
  DenseAtomicCorrection:                     0.039     0.039   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.508     0.508   0.0% |
  Potential matrix:                          5.962     5.962   0.1% |
  Sum over cells:                            0.032     0.032   0.0% |
 LCAO to grid:                             111.450   111.450   1.1% |
 Set positions (LCAO WFS):                   1.326     0.282   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.731     0.731   0.0% |
  ST tci:                                    0.252     0.252   0.0% |
  mktci:                                     0.059     0.059   0.0% |
PWDescriptor:                                0.886     0.886   0.0% |
Redistribute:                                0.056     0.056   0.0% |
SCF-cycle:                                9878.976    27.875   0.3% |
 Davidson:                                8590.062  1532.782  15.0% |-----|
  Apply H:                                 923.275   908.150   8.9% |---|
   HMM T:                                   15.125    15.125   0.1% |
  Subspace diag:                          1473.617     0.042   0.0% |
   calc_h_matrix:                         1108.972   224.385   2.2% ||
    Apply H:                               884.587   869.423   8.5% |--|
     HMM T:                                 15.164    15.164   0.1% |
   diagonalize:                             26.446    26.446   0.3% |
   rotate_psi:                             338.157   338.157   3.3% ||
  calc. matrices:                         3234.012  1407.202  13.8% |-----|
   Apply H:                               1826.811  1796.762  17.6% |------|
    HMM T:                                  30.049    30.049   0.3% |
  diagonalize:                             822.236   822.236   8.1% |--|
  rotate_psi:                              604.140   604.140   5.9% |-|
 Density:                                  805.939     0.009   0.0% |
  Atomic density matrices:                   1.895     1.895   0.0% |
  Mix:                                     318.483   318.483   3.1% ||
  Multipole moments:                         0.142     0.142   0.0% |
  Pseudo density:                          485.410   485.402   4.8% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              427.451     2.758   0.0% |
  Atomic:                                   51.427    30.646   0.3% |
   XC Correction:                           20.781    20.781   0.2% |
  Calculate atomic Hamiltonians:           255.785   255.785   2.5% ||
  Communicate:                               0.472     0.472   0.0% |
  Poisson:                                   1.200     1.200   0.0% |
  XC 3D grid:                              115.808   115.808   1.1% |
 Orthonormalize:                            27.651     0.004   0.0% |
  calc_s_matrix:                             4.652     4.652   0.0% |
  inverse-cholesky:                          0.392     0.392   0.0% |
  projections:                              15.446    15.446   0.2% |
  rotate_psi_s:                              7.157     7.157   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      44.367    44.367   0.4% |
-------------------------------------------------------------------
Total:                                             10212.550 100.0%

Memory usage: 1.29 GiB
Date: Wed Mar 22 19:14:09 2023
