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

User:   lacmarco@node025.cluster
Date:   Wed Mar 29 07:07:38 2023
Arch:   x86_64
Pid:    113046
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: -13335619.218556

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): 54566, 54666
  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: 54*54*125 grid
  Fine grid: 108*108*250 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 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.25 MiB
  Calculator: 1163.55 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.539801    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.958565    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.377329    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.796094    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214858    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.796094    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.377329    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958565    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.539801    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.377329    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633623    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.796094    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.377329    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121036    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.633623    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052387    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471151    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539801    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:14:26  -240.117660
iter:   2 07:16:49  -222.930742  -1.32  -1.20
iter:   3 07:19:09  -207.769817  -1.30  -1.27
iter:   4 07:21:30  -194.876140  -0.70  -1.37
iter:   5 07:23:54  -200.057623  -1.63  -1.71
iter:   6 07:26:15  -188.883901  -2.00  -1.69
iter:   7 07:28:39  -187.359062  -2.33  -1.83
iter:   8 07:31:02  -186.887268  -2.59  -1.94
iter:   9 07:33:25  -186.312761  -2.52  -1.99
iter:  10 07:35:48  -186.000388  -2.86  -2.10
iter:  11 07:38:11  -186.088292c -2.96  -2.17
iter:  12 07:40:35  -185.764726c -3.10  -2.21
iter:  13 07:42:58  -185.327483  -2.87  -2.26
iter:  14 07:45:23  -185.300435c -3.25  -2.40
iter:  15 07:47:47  -185.187144c -3.49  -2.53
iter:  16 07:50:10  -185.110765c -3.87  -2.57
iter:  17 07:52:32  -185.125206c -3.86  -2.71
iter:  18 07:54:55  -185.079866c -4.16  -2.74
iter:  19 07:57:20  -185.056776c -4.11  -2.87
iter:  20 07:59:43  -185.050996c -4.11  -3.05
iter:  21 08:02:05  -185.051739c -4.91  -3.15
iter:  22 08:04:26  -185.043972c -4.90  -3.17
iter:  23 08:06:48  -185.042204c -5.13  -3.31
iter:  24 08:09:09  -185.044881c -5.16  -3.38
iter:  25 08:11:31  -185.041492c -5.58  -3.38
iter:  26 08:13:52  -185.041460c -5.84  -3.49
iter:  27 08:16:16  -185.042584c -5.48  -3.57
iter:  28 08:18:39  -185.041641c -5.99  -3.56
iter:  29 08:21:02  -185.041323c -6.36  -3.68
iter:  30 08:23:26  -185.041468c -6.19  -3.80
iter:  31 08:25:48  -185.041258c -6.24  -3.94
iter:  32 08:28:11  -185.041265c -6.36  -3.97
iter:  33 08:30:33  -185.041161c -6.77  -4.26c
iter:  34 08:32:55  -185.041346c -6.59  -4.38c
iter:  35 08:35:16  -185.041053c -7.11  -4.11c
iter:  36 08:37:38  -185.041034c -7.80c -4.64c

Converged after 36 iterations.

Dipole moment: (-30.185456, 0.763341, 0.020964) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -303.603343
Potential:      +28.078717
External:        +0.000000
XC:             +96.987708
Entropy (-ST):   -3.615523
Local:           -4.696354
--------------------------
Free energy:   -186.848795
Extrapolated:  -185.041034

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46198    1.45051
  0   481     -0.44072    1.36187
  0   482     -0.42453    1.28956
  0   483     -0.41892    1.26363

  1   480     -0.39316    1.14030
  1   481     -0.37558    1.05329
  1   482     -0.35641    0.95752
  1   483     -0.33528    0.85288


Fermi level: -0.36492

No gap

Forces in eV/Ang:
  0 Pd   -0.00345   -0.02157    0.13392
  1 Pd    0.03375    0.01008    0.12464
  2 Pd   -0.12274   -0.01174    0.10663
  3 Pd   -0.35913   -0.05313   -0.10308
  4 Au   -0.28864   -0.11637    0.24845
  5 Pd   -0.12937   -0.14752    0.07632
  6 Pd   -0.19525    0.08092   -0.09223
  7 Pd   -0.00673    0.00138   -0.40907
  8 Au    0.35143    0.38770   -0.19962
  9 Pd   -0.15670    0.18270    0.10175
 10 Pd   -0.07438   -0.20457    0.09905
 11 Au   -0.24813    0.27456    0.19150
 12 Pd    0.00158    0.13552    0.17444
 13 Pd   -0.11794   -0.06873    0.18172
 14 Pd   -0.08172    0.04154    0.01259
 15 Pd    0.13317    0.15499    0.07988
 16 Pd   -0.08557   -0.07700    0.04873
 17 Pd    0.05814    0.09425    0.07073
 18 Au   -0.10377    0.32083   -0.61875
 19 Pd    0.07638    0.13870    0.09782
 20 Pd    0.05222   -0.08834   -0.08131
 21 Pd    0.18740    0.34639    0.06045
 22 Pd   -0.07725   -0.03778   -0.08753
 23 Pd   -0.19093    0.23201    0.23566
 24 Pd   -0.17657    0.01230   -0.05409
 25 Au   -0.15758   -0.51292   -0.22727
 26 Pd    0.08638    0.11528   -0.06341
 27 Pd    0.38577   -0.22580   -0.20478
 28 Pd    0.13967   -0.03306   -0.05024
 29 Pd    0.08449   -0.11733   -0.04922
 30 Au    0.13761   -0.08201    0.82110
 31 Pd   -0.06651   -0.19146    0.07713
 32 Au   -0.19692   -0.02268   -0.48683
 33 Au    0.32096   -0.08024   -0.64020
 34 Pd    0.25705    0.00975    0.03696
 35 Pd    0.14732   -0.00818    0.11635
 36 Pd    0.09054    0.06766   -0.28937
 37 Pd    0.00821   -0.11963   -0.26100
 38 Pd    0.30293    0.05602   -0.25190
 39 Pd    0.13600   -0.26658    0.22605
 40 Au   -0.22465   -0.43315    0.02295
 41 Au    0.24251    0.41771    0.01754
 42 Au   -0.03362    0.02178   -0.00083
 43 Pd    0.16601    0.32733   -0.04477
 44 Pd   -0.01779    0.02026   -0.09981
 45 Pd   -0.05379    0.23012    0.23180
 46 Pd    0.08341    0.06540    0.04592
 47 Pd    0.02941   -0.01813    0.31977
 48 Pd    0.23705    0.14718    0.05585
 49 Pd   -0.20349   -0.10435    0.05949
 50 Pd   -0.08662   -0.10089    0.09987
 51 Au    0.11197   -0.17201   -0.44257
 52 Pd    0.15081    0.02997    0.24357
 53 Pd    0.02925   -0.12790    0.22141
 54 Pd   -0.12797   -0.06999    0.37684
 55 Pd   -0.00934    0.08995   -0.08071
 56 Pd    0.09094    0.13352   -0.04450
 57 Pd   -0.07160   -0.14846   -0.04935
 58 Pd    0.00018   -0.00590   -0.05593
 59 Pd   -0.20668   -0.30617   -0.06758
 60 Pd   -0.23217   -0.07535    0.23550
 61 Pd   -0.01420    0.00474   -0.10813
 62 Pd   -0.01053   -0.10158    0.04946
 63 Pd   -0.01158    0.00024   -0.13808

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701927   -0.002157   10.013392    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124411    2.458380   10.012464    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.527527   -0.001174   10.010663    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.922652    2.452059    9.989692    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.348465    3.264859   12.341677    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945628    0.804372   12.324465    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.520276    3.284589   12.307610    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.120363    0.819262   12.275925    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.574944    1.677018   14.613704    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.942895    4.113890   14.643841    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369892    1.617791   14.643570    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.771281    4.123076   14.652816    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215016    4.928296   16.967942    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784300    2.450499   16.968669    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.369157    4.918898   16.951757    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.971882    2.472871   16.958486    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.531243    4.907044   10.004873    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964379    7.381541   10.007073    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.366952    4.946828    9.938125    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803731    7.385986   10.009782    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.220081    8.182406   12.308702    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.814834    5.768507   12.322877    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.369604    8.187462   12.308080    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.939472    5.757069   12.340399    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.359672    6.554222   14.628256    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.780336    8.959072   14.610938    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.223497    6.564520   14.627325    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.672200    8.987784   14.613187    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.391296   -0.003306   16.945474    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642071    7.360384   16.945576    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553562   -0.008201   17.032608    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.789443    7.352970   16.958211    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.357638   -0.002268    9.951317    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.828190    2.449348    9.935980    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.890448    0.000975   10.003696    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.298239    2.456554   10.011635    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.711325    3.283262   12.287896    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.284328    0.807161   12.290732    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245151    3.282098   12.291643    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809693    0.792466   12.339437    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.192393    1.594933   14.635960    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.657874    4.137391   14.635420    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.698909    1.640426   14.633582    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137637    4.128353   14.629188    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.538022    4.916770   16.940517    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115657    2.480384   16.973677    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710612    4.921284   16.955090    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286448    2.455559   16.982475    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238563    4.929462   10.005585    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613274    7.361681   10.005949    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693610    4.904655   10.009987    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132233    7.354915    9.955743    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.554882    8.194237   12.341189    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.123961    5.721078   12.338973    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.039590    8.184241   12.354516    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.632689    5.742863   12.308762    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.061481    6.566344   14.629215    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463992    8.995518   14.628730    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539818    6.552402   14.628072    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.937897    8.979747   14.626907    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.679054   -0.007535   16.974048    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.957145    7.372590   16.939685    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.863690   -0.010158   16.955443    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119878    7.372140   16.936690    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:41:34  -194.579981  -1.39
iter:   2 08:43:57  -188.035530  -1.76  -1.87
iter:   3 08:46:23  -186.179202  -2.54  -2.16
iter:   4 08:48:45  -185.771912  -2.99  -2.36
iter:   5 08:51:09  -186.678983  -2.84  -2.46
iter:   6 08:53:33  -185.545018  -3.04  -2.21
iter:   7 08:55:58  -185.414096  -3.84  -2.63
iter:   8 08:58:22  -185.388689c -3.72  -2.78
iter:   9 09:00:45  -185.382086c -4.21  -2.91
iter:  10 09:03:11  -185.377818c -4.69  -2.99
iter:  11 09:05:37  -185.382070c -4.73  -3.06
iter:  12 09:08:04  -185.385023c -4.67  -3.04
iter:  13 09:10:32  -185.369917c -4.68  -3.07
iter:  14 09:12:54  -185.370330c -5.30  -3.32
iter:  15 09:15:04  -185.370217c -5.46  -3.38
iter:  16 09:17:30  -185.370189c -5.44  -3.44
iter:  17 09:19:56  -185.370433c -5.57  -3.49
iter:  18 09:22:23  -185.369833c -5.75  -3.48
iter:  19 09:24:49  -185.368582c -5.94  -3.57
iter:  20 09:27:15  -185.368583c -5.72  -3.71
iter:  21 09:29:38  -185.368290c -5.91  -3.81
iter:  22 09:32:01  -185.368269c -6.19  -3.90
iter:  23 09:34:26  -185.368140c -6.56  -3.95
iter:  24 09:36:50  -185.368307c -6.85  -4.01c
iter:  25 09:39:14  -185.368162c -6.97  -4.02c
iter:  26 09:41:35  -185.368249c -6.74  -4.11c
iter:  27 09:43:59  -185.368271c -7.07  -4.19c
iter:  28 09:46:24  -185.368304c -7.28  -4.23c
iter:  29 09:48:50  -185.368265c -7.31  -4.27c
iter:  30 09:51:14  -185.368347c -7.46c -4.28c

Converged after 30 iterations.

Dipole moment: (-29.050565, -0.455795, 0.022834) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -320.939763
Potential:      +43.039089
External:        +0.000000
XC:             +99.002975
Entropy (-ST):   -3.632239
Local:           -4.654529
--------------------------
Free energy:   -187.184467
Extrapolated:  -185.368347

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46347    1.43850
  0   481     -0.44431    1.35803
  0   482     -0.42938    1.29124
  0   483     -0.41692    1.23328

  1   480     -0.39596    1.13206
  1   481     -0.38340    1.06995
  1   482     -0.36255    0.96580
  1   483     -0.34094    0.85869


Fermi level: -0.36939

No gap

Forces in eV/Ang:
  0 Pd    0.01714   -0.02362   -0.02060
  1 Pd   -0.00657    0.00691   -0.04535
  2 Pd   -0.04858   -0.03100   -0.00132
  3 Pd   -0.04259    0.01399   -0.00040
  4 Au    0.05433    0.03141   -0.20727
  5 Pd    0.00573   -0.11336   -0.09771
  6 Pd   -0.06817    0.06778   -0.06786
  7 Pd   -0.02475   -0.02795    0.02643
  8 Au   -0.12410   -0.16819    0.15170
  9 Pd   -0.03961    0.14882    0.05904
 10 Pd    0.02975   -0.04664    0.09516
 11 Au    0.09536   -0.04482    0.01253
 12 Pd    0.01312    0.02053    0.08984
 13 Pd   -0.00491   -0.00763    0.08454
 14 Pd   -0.06754    0.04635    0.09704
 15 Pd    0.02830    0.04961    0.07317
 16 Pd   -0.03106   -0.01457    0.06538
 17 Pd    0.00109    0.05547    0.06040
 18 Au    0.01545   -0.00787   -0.14407
 19 Pd    0.02240    0.08176    0.01930
 20 Pd    0.03169    0.03415   -0.03175
 21 Pd   -0.04889   -0.00970   -0.04531
 22 Pd   -0.03229   -0.00300   -0.07900
 23 Pd    0.00964    0.01363   -0.02830
 24 Pd   -0.11836   -0.04180   -0.00904
 25 Au    0.10988    0.17550    0.10410
 26 Pd    0.07206    0.01963    0.03061
 27 Pd   -0.08708    0.01205    0.12494
 28 Pd    0.05554   -0.04161   -0.01496
 29 Pd    0.03494   -0.04451   -0.04320
 30 Au   -0.01599    0.00309    0.16570
 31 Pd   -0.03138   -0.05953    0.03409
 32 Au   -0.00928   -0.04339   -0.14544
 33 Au   -0.02897    0.03726   -0.18847
 34 Pd    0.03084   -0.05755    0.02443
 35 Pd    0.12725   -0.01827   -0.03375
 36 Pd    0.03130    0.00212    0.02438
 37 Pd    0.05567   -0.01665    0.02179
 38 Pd   -0.03479    0.00620    0.03319
 39 Pd   -0.05836   -0.05904   -0.16123
 40 Au    0.03621    0.14039    0.06262
 41 Au   -0.05032   -0.05289    0.02883
 42 Au    0.06727   -0.03445   -0.00081
 43 Pd    0.00746    0.07248    0.02074
 44 Pd   -0.00697    0.05186   -0.00692
 45 Pd    0.01937    0.04528    0.02415
 46 Pd    0.05103    0.04684    0.06064
 47 Pd   -0.04224    0.02150    0.06724
 48 Pd    0.02312    0.05428    0.00724
 49 Pd   -0.00103    0.00364    0.04102
 50 Pd   -0.00411    0.00060    0.04029
 51 Au   -0.01291   -0.00791   -0.07905
 52 Pd   -0.07861   -0.05260   -0.03549
 53 Pd   -0.02939    0.08415   -0.01977
 54 Pd    0.07786   -0.05904   -0.16516
 55 Pd    0.06837    0.05386   -0.00398
 56 Pd    0.09316    0.03330    0.02014
 57 Pd    0.00343   -0.15673    0.05372
 58 Pd   -0.05329    0.02749    0.04602
 59 Pd   -0.03897   -0.06303    0.00850
 60 Pd   -0.03367   -0.04525    0.02157
 61 Pd   -0.02756   -0.02647   -0.03984
 62 Pd   -0.01399   -0.07202    0.06731
 63 Pd    0.02224   -0.00969   -0.08415

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.703649   -0.004839   10.012849    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.124133    2.459209   10.009267    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.521092   -0.004498   10.011780    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.914055    2.452873    9.988439    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.350658    3.266720   12.323293    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944697    0.790988   12.315319    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.510975    3.292506   12.299552    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117741    0.816405   12.273836    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.566318    1.664287   14.626950    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936983    4.131332   14.651104    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.372075    1.610593   14.654514    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.778167    4.121695   14.656354    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216383    4.931999   16.979225    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782409    2.448908   16.979493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.361256    4.924150   16.961879    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.976355    2.479792   16.966945    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527045    4.904642   10.012165    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.965174    7.388349   10.014112    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.367322    4.949788    9.916048    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.806931    7.396019   10.012914    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223951    8.184878   12.304483    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.812011    5.771580   12.318930    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.365378    8.186709   12.298932    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.938219    5.761195   12.340259    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.345433    6.550070   14.626692    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.789777    8.971084   14.618967    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231918    6.567892   14.629726    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.667782    8.986370   14.623622    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398646   -0.007971   16.943345    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.646655    7.354430   16.940557    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.553536   -0.008846   17.059286    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.785436    7.344602   16.962622    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.354370   -0.006994    9.930648    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.828983    2.452236    9.909087    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.896637   -0.004825   10.006642    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.313049    2.454579   10.009534    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715606    3.284274   12.287002    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.290146    0.804045   12.289905    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.245135    3.283393   12.292094    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.805293    0.783265   12.325522    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.193474    1.604273   14.642666    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.655551    4.136863   14.638589    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.705428    1.637142   14.633490    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140354    4.139649   14.630793    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.537097    4.922338   16.938633    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117017    2.487741   16.978883    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716837    4.926867   16.961862    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.282452    2.457555   16.993143    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243724    4.936771   10.006986    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.610778    7.360829   10.010864    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692170    4.903531   10.015301    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.132221    7.352082    9.942418    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.548575    8.189182   12.340403    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.121284    5.728223   12.339543    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046090    8.177351   12.341969    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.639606    5.749456   12.307405    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.072125    6.571336   14.630763    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463503    8.977665   14.633671    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.534344    6.555158   14.632144    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931464    8.969672   14.626986    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.672866   -0.013072   16.979032    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.954146    7.369925   16.934319    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862128   -0.018753   16.962942    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.122027    7.371147   16.926419    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:54:43  -187.224319  -2.27
iter:   2 09:57:07  -189.644945  -2.29  -2.21
iter:   3 09:59:31  -187.023103  -2.57  -2.03
iter:   4 10:01:55  -185.505560  -3.47  -2.22
iter:   5 10:04:20  -185.438705  -4.07  -2.84
iter:   6 10:06:47  -185.426731c -4.34  -3.04
iter:   7 10:09:12  -185.421480c -4.63  -3.12
iter:   8 10:11:38  -185.416400c -4.53  -3.24
iter:   9 10:14:04  -185.417575c -5.16  -3.39
iter:  10 10:16:30  -185.415363c -5.44  -3.40
iter:  11 10:18:55  -185.414825c -5.76  -3.50
iter:  12 10:21:22  -185.414332c -5.69  -3.60
iter:  13 10:23:34  -185.414213c -5.72  -3.74
iter:  14 10:25:54  -185.414111c -6.24  -3.82
iter:  15 10:28:20  -185.414367c -6.39  -3.86
iter:  16 10:30:46  -185.413939c -6.51  -3.84
iter:  17 10:33:11  -185.413844c -6.43  -3.93
iter:  18 10:35:37  -185.413659c -6.57  -4.06c
iter:  19 10:38:11  -185.413637c -6.86  -4.17c
iter:  20 10:41:00  -185.413586c -6.89  -4.25c
iter:  21 10:43:27  -185.413744c -6.91  -4.28c
iter:  22 10:45:54  -185.413601c -7.02  -4.22c
iter:  23 10:48:21  -185.413636c -7.28  -4.38c
iter:  24 10:50:46  -185.413636c -7.82c -4.53c

Converged after 24 iterations.

Dipole moment: (-28.188939, 0.741797, 0.026161) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -324.506706
Potential:      +45.973600
External:        +0.000000
XC:             +99.667709
Entropy (-ST):   -3.634459
Local:           -4.731009
--------------------------
Free energy:   -187.230866
Extrapolated:  -185.413636

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46487    1.43058
  0   481     -0.44806    1.35972
  0   482     -0.43280    1.29155
  0   483     -0.41967    1.23040

  1   480     -0.39875    1.12925
  1   481     -0.38559    1.06410
  1   482     -0.36578    0.96516
  1   483     -0.34356    0.85505


Fermi level: -0.37275

No gap

Forces in eV/Ang:
  0 Pd    0.01382   -0.00033   -0.06941
  1 Pd   -0.00465   -0.01340   -0.07284
  2 Pd   -0.01339    0.00137   -0.05324
  3 Pd    0.01202   -0.00287   -0.01972
  4 Au    0.02992   -0.00184   -0.07595
  5 Pd    0.02691   -0.00718   -0.01604
  6 Pd    0.02349   -0.02395    0.06604
  7 Pd    0.00927   -0.00450    0.06551
  8 Au    0.01139   -0.02121    0.06407
  9 Pd    0.01803   -0.05695   -0.03751
 10 Pd   -0.00883    0.03187   -0.02887
 11 Au   -0.01072   -0.01977   -0.00124
 12 Pd    0.00318   -0.00923    0.05747
 13 Pd    0.01175    0.01521    0.06713
 14 Pd   -0.00973    0.01381    0.07170
 15 Pd   -0.00178    0.01441    0.04241
 16 Pd    0.00264    0.02501    0.01792
 17 Pd   -0.01024   -0.00613    0.00078
 18 Au    0.01465   -0.00156   -0.08717
 19 Pd   -0.00147    0.01878   -0.03009
 20 Pd   -0.00315    0.01680    0.05379
 21 Pd   -0.04493   -0.04195   -0.02238
 22 Pd    0.02235    0.01328    0.04888
 23 Pd    0.02829   -0.04100   -0.07142
 24 Pd    0.04385    0.02735   -0.01626
 25 Au    0.01533    0.01945    0.08124
 26 Pd   -0.01161    0.00257    0.00777
 27 Pd   -0.06013    0.03339    0.06751
 28 Pd    0.00836   -0.02957    0.02845
 29 Pd    0.00923   -0.01074    0.00355
 30 Au   -0.01470    0.00060    0.12050
 31 Pd   -0.01525   -0.01315   -0.00496
 32 Au    0.01225   -0.00086   -0.11527
 33 Au   -0.00042    0.01731   -0.10396
 34 Pd   -0.01776   -0.00733   -0.00571
 35 Pd    0.03583   -0.01616   -0.02836
 36 Pd   -0.01184   -0.00107    0.08489
 37 Pd   -0.00878    0.01214    0.07556
 38 Pd   -0.05558   -0.02470   -0.01448
 39 Pd   -0.03911    0.01701   -0.09603
 40 Au    0.02895    0.00915    0.01039
 41 Au    0.01379   -0.04599    0.04024
 42 Au   -0.02120    0.00920    0.04500
 43 Pd   -0.03143   -0.03626    0.01077
 44 Pd   -0.01373    0.03221    0.05482
 45 Pd    0.00507    0.00802    0.00645
 46 Pd    0.01558    0.00955    0.04730
 47 Pd   -0.01492    0.01310    0.01716
 48 Pd   -0.01976    0.00325    0.00097
 49 Pd    0.02991    0.01680   -0.02368
 50 Pd    0.00645    0.01827   -0.00255
 51 Au   -0.00896   -0.00081   -0.07510
 52 Pd   -0.06918   -0.02551   -0.05195
 53 Pd   -0.01198    0.07016   -0.04581
 54 Pd    0.04482    0.00468   -0.12839
 55 Pd    0.02231    0.00040    0.05605
 56 Pd   -0.01146   -0.03277   -0.01258
 57 Pd    0.02017    0.03484   -0.02942
 58 Pd   -0.02469    0.00662   -0.00745
 59 Pd    0.02109    0.05003   -0.00692
 60 Pd   -0.00190   -0.01678   -0.00870
 61 Pd   -0.01483   -0.01311    0.01863
 62 Pd    0.00213   -0.02211    0.04346
 63 Pd    0.01617   -0.01609    0.03018

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706010   -0.005912   10.004306    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123573    2.457826    9.999312    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.516623   -0.005542   10.005785    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.911141    2.452584    9.985068    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.354120    3.266682   12.308068    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.947300    0.784764   12.310341    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.509928    3.292555   12.304792    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.117974    0.814827   12.279864    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.566118    1.658610   14.639033    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.936584    4.130924   14.649270    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.371422    1.611323   14.655074    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.778246    4.119762   14.658198    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217278    4.932658   16.991247    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.782779    2.450020   16.992617    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.356900    4.927934   16.974673    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.978231    2.484689   16.975670    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.525564    4.906689   10.017223    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964374    7.390340   10.016975    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.368917    4.951899    9.894663    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808174    7.402510   10.010557    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225120    8.187551   12.309555    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806007    5.768665   12.314913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366441    8.187993   12.301611    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.940643    5.758321   12.332003    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.345321    6.552153   14.623846    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.794449    8.975787   14.631296    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.233746    6.569865   14.631317    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.660052    8.989251   14.635133    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.402861   -0.013531   16.946035    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.649787    7.350492   16.939046    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.552188   -0.009321   17.087355    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.781808    7.339211   16.963847    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.354007   -0.008861    9.906687    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.830475    2.455152    9.883771    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897564   -0.007772   10.007097    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.323441    2.451783   10.005623    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715960    3.284762   12.296405    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.291110    0.804026   12.298249    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.239214    3.280912   12.289407    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.799274    0.781142   12.309219    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.196673    1.607031   14.646452    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.657452    4.132440   14.644925    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.704885    1.637245   14.639210    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.137948    4.140288   14.632560    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534944    4.928504   16.944588    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117933    2.492271   16.982460    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721355    4.930316   16.970484    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.279249    2.459864   17.000365    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243953    4.940347   10.007825    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.612920    7.362266   10.009805    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.692146    4.905074   10.017244    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131513    7.350300    9.926362    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.538094    8.184254   12.334441    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.118922    5.739216   12.334757    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053611    8.175242   12.322603    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.644865    5.752188   12.313777    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.074773    6.569431   14.629524    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.465628    8.975235   14.631456    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529255    6.556955   14.632408    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931075    8.971308   14.625862    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.669522   -0.017470   16.980607    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.951134    7.367326   16.934382    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861808   -0.025016   16.971343    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124809    7.368739   16.926110    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:54:14  -186.011594  -2.60
iter:   2 10:56:36  -186.012059  -2.82  -2.43
iter:   3 10:58:58  -186.455812c -3.10  -2.47
iter:   4 11:01:21  -185.453394  -3.75  -2.30
iter:   5 11:03:43  -185.447877  -4.55  -3.14
iter:   6 11:06:06  -185.443184c -4.68  -3.21
iter:   7 11:08:28  -185.440583c -4.98  -3.34
iter:   8 11:10:51  -185.439852c -5.24  -3.48
iter:   9 11:13:13  -185.440493c -5.77  -3.57
iter:  10 11:15:38  -185.441069c -5.59  -3.57
iter:  11 11:18:01  -185.439010c -5.77  -3.52
iter:  12 11:20:26  -185.438823c -6.03  -3.80
iter:  13 11:22:48  -185.438559c -6.24  -3.92
iter:  14 11:25:11  -185.438444c -6.59  -3.93
iter:  15 11:27:35  -185.438411c -6.74  -3.99
iter:  16 11:29:55  -185.438364c -6.79  -4.10c
iter:  17 11:33:02  -185.438241c -6.72  -4.01c
iter:  18 11:35:29  -185.438171c -6.82  -4.25c
iter:  19 11:37:55  -185.438149c -7.23  -4.36c
iter:  20 11:40:19  -185.438144c -7.39  -4.41c
iter:  21 11:42:46  -185.438191c -7.41c -4.47c

Converged after 21 iterations.

Dipole moment: (-27.799709, 1.995240, 0.026227) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -330.052111
Potential:      +50.603471
External:        +0.000000
XC:            +100.583723
Entropy (-ST):   -3.627132
Local:           -4.759709
--------------------------
Free energy:   -187.251758
Extrapolated:  -185.438191

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46638    1.42329
  0   481     -0.45184    1.36184
  0   482     -0.43579    1.29018
  0   483     -0.42141    1.22302

  1   480     -0.40089    1.12360
  1   481     -0.38700    1.05476
  1   482     -0.36801    0.95989
  1   483     -0.34640    0.85288


Fermi level: -0.37604

No gap

Forces in eV/Ang:
  0 Pd   -0.00813    0.00910   -0.01838
  1 Pd    0.00494    0.00038   -0.00283
  2 Pd    0.01706    0.01700   -0.02618
  3 Pd    0.01814   -0.00449   -0.01746
  4 Au    0.00806   -0.01736   -0.02147
  5 Pd    0.02340    0.02634    0.00584
  6 Pd    0.02646   -0.05296    0.05591
  7 Pd    0.01850    0.01857    0.02985
  8 Au    0.03928    0.02380    0.02978
  9 Pd    0.03284   -0.06659   -0.02629
 10 Pd    0.01227    0.03415   -0.04274
 11 Au   -0.03126    0.00101    0.02488
 12 Pd   -0.00441   -0.01450    0.01661
 13 Pd    0.00630    0.00789    0.01990
 14 Pd    0.01395   -0.01218    0.00966
 15 Pd   -0.00481   -0.00512    0.01902
 16 Pd    0.01616    0.00301   -0.00316
 17 Pd    0.00062   -0.01651   -0.01776
 18 Au    0.00646    0.00269   -0.05120
 19 Pd   -0.00526   -0.01873   -0.01283
 20 Pd   -0.00712   -0.01200    0.04365
 21 Pd   -0.00427   -0.02371   -0.01520
 22 Pd    0.01877    0.02371    0.05419
 23 Pd    0.02340   -0.03781   -0.02879
 24 Pd    0.04743    0.00676   -0.00317
 25 Au   -0.01937   -0.01716    0.05351
 26 Pd   -0.03346   -0.04650    0.00517
 27 Pd    0.02717    0.01720    0.00353
 28 Pd   -0.01450    0.00175    0.01882
 29 Pd   -0.01192    0.00702    0.02460
 30 Au   -0.00526    0.00155    0.07906
 31 Pd    0.00342    0.00400    0.00305
 32 Au    0.00427    0.03343   -0.07557
 33 Au    0.02172   -0.00050   -0.05040
 34 Pd   -0.01134    0.02714   -0.01240
 35 Pd   -0.01986   -0.00463    0.01719
 36 Pd   -0.01230   -0.00230    0.02253
 37 Pd   -0.02985    0.00546    0.01350
 38 Pd   -0.02227   -0.02628   -0.03351
 39 Pd   -0.00981    0.05409   -0.03197
 40 Au   -0.05045   -0.03302    0.00384
 41 Au   -0.02805    0.00645    0.04509
 42 Au   -0.00361    0.00363    0.06084
 43 Pd    0.00329   -0.04395    0.01509
 44 Pd    0.00315   -0.00835    0.03479
 45 Pd   -0.00469   -0.01200    0.01820
 46 Pd   -0.01350   -0.01719    0.03466
 47 Pd    0.00488   -0.00241    0.02183
 48 Pd   -0.01083   -0.01176    0.01296
 49 Pd    0.00431    0.00788   -0.02590
 50 Pd   -0.00136   -0.00309    0.00308
 51 Au    0.00503    0.00704   -0.08708
 52 Pd    0.01273    0.01158   -0.02958
 53 Pd    0.01521   -0.01519   -0.02595
 54 Pd   -0.03383    0.05786   -0.02292
 55 Pd   -0.04232   -0.02983    0.04184
 56 Pd   -0.05406   -0.00121   -0.01540
 57 Pd   -0.02115    0.10034   -0.05418
 58 Pd    0.03771   -0.02553   -0.04077
 59 Pd    0.01693    0.03693   -0.00766
 60 Pd    0.00752    0.00676    0.01077
 61 Pd    0.00759    0.00029    0.01816
 62 Pd    0.00651    0.01883    0.01244
 63 Pd   -0.00565   -0.00065    0.04965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.706116   -0.005679    9.998531    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.123962    2.457633    9.994561    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.515981   -0.004370   10.000241    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.910917    2.452150    9.981286    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.357418    3.264884   12.294626    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.951407    0.782998   12.306921    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.511076    3.287113   12.312385    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.119966    0.816152   12.286105    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.568764    1.656081   14.651143    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.939716    4.125844   14.646770    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.373642    1.614734   14.652045    ( 0.0000,  0.0000,  0.0000)
  11 Au    10.776074    4.118496   14.663020    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.217320    4.931639   17.000406    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.783447    2.451171   17.002472    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.355398    4.928834   16.983019    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.979198    2.487250   16.983444    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.526341    4.907252   10.020367    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.964329    7.390381   10.017224    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.370610    4.953327    9.875203    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.808603    7.404543   10.008670    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.225478    8.187539   12.316385    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802375    5.764682   12.310270    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368411    8.191623   12.307808    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.944691    5.752807   12.324814    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.348377    6.552654   14.622105    ( 0.0000,  0.0000,  0.0000)
  25 Au    10.796050    8.978916   14.645468    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.231783    6.564691   14.633320    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.659581    8.992580   14.642581    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.404007   -0.016350   16.949085    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.650265    7.348728   16.940733    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.550793   -0.009317   17.113940    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.780094    7.335986   16.965775    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.353884   -0.006001    9.883117    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.833803    2.456949    9.861841    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.897583   -0.006499   10.006241    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.327895    2.449674   10.006021    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.715371    3.284778   12.302884    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.288775    0.804117   12.303076    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.233660    3.276641   12.284255    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794498    0.785972   12.295178    ( 0.0000,  0.0000,  0.0000)
  40 Au    12.191210    1.606429   14.650042    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.653135    4.131145   14.654246    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.706013    1.636869   14.649695    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.138116    4.136883   14.635782    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.534449    4.930853   16.951117    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118019    2.493748   16.987306    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722517    4.930453   16.980026    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.277748    2.460858   17.008294    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.243561    4.941645   10.010240    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.613853    7.363775   10.007039    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691677    4.904987   10.019627    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.131828    7.350180    9.905720    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534487    8.182841   12.327714    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.119521    5.742840   12.329336    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.053269    8.180957   12.308984    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.642514    5.750536   12.321560    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.070766    6.569794   14.627417    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463309    8.983988   14.624467    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.531414    6.554695   14.627912    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.931889    8.974776   14.624523    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.668127   -0.019371   16.983672    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.950414    7.365773   16.935669    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.862214   -0.026621   16.977859    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125534    7.367576   16.930439    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes   11.350115    0.000000    0.000000    54     0.1820
  2. axis:    yes    5.675058    9.829488    0.000000    54     0.1820
  3. axis:    no     0.000000    0.000000   26.950498   125     0.2156

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

Effective grid spacing dv^(1/3) = 0.2021

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:46:17  -185.898927  -2.77
iter:   2 11:48:45  -186.208157  -2.84  -2.48
iter:   3 11:51:13  -186.129771c -3.17  -2.43
iter:   4 11:53:42  -185.472380  -3.81  -2.39
iter:   5 11:56:18  -185.462037  -4.80  -3.08
iter:   6 11:58:46  -185.456927c -4.78  -3.23
iter:   7 12:01:11  -185.455424c -5.09  -3.39
iter:   8 12:03:38  -185.454604c -5.35  -3.52
iter:   9 12:06:01  -185.454396c -5.98  -3.63
iter:  10 12:08:26  -185.455084c -5.65  -3.68
iter:  11 12:10:51  -185.455292c -5.83  -3.63
iter:  12 12:13:17  -185.453640c -6.02  -3.66
iter:  13 12:15:44  -185.453504c -6.39  -3.93
iter:  14 12:18:12  -185.453356c -6.79  -3.98
iter:  15 12:20:37  -185.453234c -6.72  -4.03c
iter:  16 12:23:03  -185.453142c -6.66  -4.16c
iter:  17 12:25:30  -185.453509c -6.58  -4.18c
iter:  18 12:27:56  -185.453018c -6.79  -4.00c
iter:  19 12:30:18  -185.453054c -7.52c -4.46c

Converged after 19 iterations.

Dipole moment: (-26.572027, 2.450151, 0.028806) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.319700
Potential:      +54.985374
External:        +0.000000
XC:            +101.457085
Entropy (-ST):   -3.618808
Local:           -4.766409
--------------------------
Free energy:   -187.262458
Extrapolated:  -185.453054

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46871    1.41953
  0   481     -0.45555    1.36386
  0   482     -0.43885    1.28932
  0   483     -0.42349    1.21752

  1   480     -0.40278    1.11696
  1   481     -0.38837    1.04540
  1   482     -0.37038    0.95549
  1   483     -0.34931    0.85123


Fermi level: -0.37928

No gap

Forces in eV/Ang:
  0 Pd   -0.00388    0.00838    0.03134
  1 Pd    0.00710    0.00523    0.04324
  2 Pd    0.01626    0.01074    0.01560
  3 Pd    0.01150    0.00442   -0.01802
  4 Au   -0.00130    0.00411    0.00947
  5 Pd   -0.00755    0.02810    0.00902
  6 Pd    0.01875   -0.04203    0.01443
  7 Pd    0.01121    0.00715    0.00325
  8 Au    0.04533    0.00941    0.00273
  9 Pd    0.02561   -0.03501   -0.00536
 10 Pd   -0.01325    0.03019   -0.02317
 11 Au   -0.03683    0.00285   -0.00092
 12 Pd   -0.01249   -0.01048    0.00621
 13 Pd   -0.00369   -0.00456   -0.00579
 14 Pd    0.01336   -0.01958   -0.02667
 15 Pd   -0.00054   -0.02169    0.00026
 16 Pd    0.01371   -0.01338   -0.01184
 17 Pd    0.01311   -0.01037   -0.01313
 18 Au    0.00002   -0.00050   -0.01551
 19 Pd   -0.00653   -0.01657    0.01366
 20 Pd   -0.02034   -0.01053    0.01743
 21 Pd    0.00506   -0.00550   -0.00467
 22 Pd    0.01844    0.01627    0.01906
 23 Pd    0.01724   -0.01356    0.00177
 24 Pd    0.01938   -0.00332    0.00204
 25 Au    0.00487   -0.03672    0.00478
 26 Pd   -0.04470   -0.00798    0.00685
 27 Pd    0.03165   -0.00378   -0.02489
 28 Pd   -0.02207    0.02050   -0.00307
 29 Pd   -0.01735    0.02023    0.01793
 30 Au    0.01027   -0.00220    0.02378
 31 Pd    0.01681    0.01284    0.01330
 32 Au    0.00202    0.02456   -0.02534
 33 Au    0.01930    0.00026   -0.01980
 34 Pd   -0.00309    0.02479   -0.01946
 35 Pd   -0.03287    0.00649    0.02648
 36 Pd   -0.01671   -0.00543    0.00720
 37 Pd   -0.01249    0.00864   -0.00572
 38 Pd    0.00979   -0.01532   -0.00266
 39 Pd    0.01767    0.03815   -0.01042
 40 Au   -0.01016   -0.02214   -0.00849
 41 Au   -0.00254   -0.01445    0.01254
 42 Au   -0.03503    0.02126    0.01188
 43 Pd   -0.00315    0.00245    0.01274
 44 Pd    0.01015   -0.01743   -0.01047
 45 Pd   -0.00003   -0.01619    0.03453
 46 Pd   -0.01316   -0.01310   -0.00272
 47 Pd    0.00576   -0.01609    0.01510
 48 Pd    0.00506   -0.01226    0.00486
 49 Pd   -0.00625    0.00206    0.00003
 50 Pd   -0.00353   -0.00457    0.01167
 51 Au   -0.00013    0.01213   -0.03538
 52 Pd    0.03014    0.01390   -0.00854
 53 Pd    0.00866   -0.02875    0.00112
 54 Pd   -0.03635    0.03038    0.01593
 55 Pd   -0.03655   -0.02646   -0.00035
 56 Pd   -0.00347    0.01814   -0.01044
 57 Pd   -0.01470    0.02076   -0.03506
 58 Pd    0.01975   -0.00552   -0.02955
 59 Pd   -0.01729    0.00447    0.00259
 60 Pd    0.00523    0.01086    0.03650
 61 Pd    0.00250    0.00756   -0.00858
 62 Pd    0.00011    0.01937   -0.02327
 63 Pd   -0.00784    0.01060   -0.01141

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.721    54.721   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    200.303   200.303   1.0% |
Hamiltonian:                                25.717     0.119   0.0% |
 Atomic:                                     3.590     2.541   0.0% |
  XC Correction:                             1.050     1.050   0.0% |
 Calculate atomic Hamiltonians:             16.094    16.094   0.1% |
 Communicate:                                0.198     0.198   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.065     0.065   0.0% |
 XC 3D grid:                                 5.650     5.650   0.0% |
LCAO initialization:                       258.325     0.299   0.0% |
 LCAO eigensolver:                           8.184     0.003   0.0% |
  Calculate projections:                     0.100     0.100   0.0% |
  DenseAtomicCorrection:                     0.078     0.078   0.0% |
  Distribute overlap matrix:                 0.150     0.150   0.0% |
  Orbital Layouts:                           0.951     0.951   0.0% |
  Potential matrix:                          6.841     6.841   0.0% |
  Sum over cells:                            0.061     0.061   0.0% |
 LCAO to grid:                             248.161   248.161   1.3% ||
 Set positions (LCAO WFS):                   1.681     0.376   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.932     0.932   0.0% |
  ST tci:                                    0.302     0.302   0.0% |
  mktci:                                     0.068     0.068   0.0% |
PWDescriptor:                                0.772     0.772   0.0% |
Redistribute:                                0.066     0.066   0.0% |
SCF-cycle:                               18792.102   353.909   1.8% ||
 Davidson:                               16478.725  2985.075  15.4% |-----|
  Apply H:                                1486.999  1460.507   7.5% |--|
   HMM T:                                   26.493    26.493   0.1% |
  Subspace diag:                          2698.496     0.044   0.0% |
   calc_h_matrix:                         1973.288   494.238   2.5% ||
    Apply H:                              1479.050  1452.039   7.5% |--|
     HMM T:                                 27.011    27.011   0.1% |
   diagonalize:                             56.605    56.605   0.3% |
   rotate_psi:                             668.559   668.559   3.4% ||
  calc. matrices:                         5932.460  2986.924  15.4% |-----|
   Apply H:                               2945.536  2893.202  14.9% |-----|
    HMM T:                                  52.334    52.334   0.3% |
  diagonalize:                            2148.832  2148.832  11.1% |---|
  rotate_psi:                             1226.864  1226.864   6.3% |--|
 Density:                                 1282.396     0.009   0.0% |
  Atomic density matrices:                   3.505     3.505   0.0% |
  Mix:                                     482.780   482.780   2.5% ||
  Multipole moments:                         0.159     0.159   0.0% |
  Pseudo density:                          795.943   795.936   4.1% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              623.834     3.423   0.0% |
  Atomic:                                  109.209    78.888   0.4% |
   XC Correction:                           30.321    30.321   0.2% |
  Calculate atomic Hamiltonians:           377.176   377.176   1.9% ||
  Communicate:                               0.053     0.053   0.0% |
  Poisson:                                   1.588     1.588   0.0% |
  XC 3D grid:                              132.384   132.384   0.7% |
 Orthonormalize:                            53.238     0.003   0.0% |
  calc_s_matrix:                             8.641     8.641   0.0% |
  inverse-cholesky:                          2.636     2.636   0.0% |
  projections:                              29.840    29.840   0.2% |
  rotate_psi_s:                             12.118    12.118   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      68.714    68.714   0.4% |
-------------------------------------------------------------------
Total:                                             19400.721 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 12:30:59 2023
