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

User:   lacmarco@node249.cluster
Date:   Mon Mar 27 07:22:52 2023
Arch:   x86_64
Pid:    69569
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: -8387214.729386

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): 33971, 34027
  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*35*140 grid
  Fine grid: 84*70*280 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*70*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 174.15 MiB
  Calculator: 468.01 MiB
    Density: 50.84 MiB
      Arrays: 20.41 MiB
      Localized functions: 22.57 MiB
      Mixer: 7.85 MiB
    Hamiltonian: 13.90 MiB
      Arrays: 13.35 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.55 MiB
    Wavefunctions: 403.28 MiB
      Arrays psit_nG: 184.32 MiB
      Eigensolver: 206.16 MiB
      Projections: 1.90 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 444
Number of bands in calculation: 355
Number of valence electrons: 584
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279647    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    2.198211   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587399    4.030054   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279647    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484815    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971896    3.297317   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177063    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    2.930949   13.345914    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345914    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382231    2.564580   14.165139    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587399    0.366369   14.165139    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198211   14.984364    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.279647    0.000000   14.984364    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.792567    1.831843   15.803589    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587399    4.030054   15.803589    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484815    1.465474   16.622814    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.279647    3.663686   16.622814    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177063    1.099106   17.442039    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971896    3.297317   17.442039    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261264    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689983    2.930949   18.261264    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587399    0.366369   19.080489    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382231    2.564580   19.080489    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869312    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664144    6.594634   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382231    6.228266   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861897   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.766728    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484815    5.129160   13.345914    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177063    4.762792   14.165139    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177063    4.762792   19.080489    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971896    6.961003   19.080489    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:24:56  -145.081618
iter:   2 07:25:37  -137.012435  -1.29  -1.21
iter:   3 07:26:18  -141.161971  -1.54  -1.26
iter:   4 07:26:58  -139.353139  -1.24  -1.25
iter:   5 07:27:39  -126.288627  -0.69  -1.29
iter:   6 07:28:20  -120.738983  -1.38  -1.62
iter:   7 07:29:01  -114.598755  -1.82  -1.78
iter:   8 07:29:42  -113.352469  -2.30  -1.83
iter:   9 07:30:22  -114.507716  -2.20  -1.89
iter:  10 07:31:03  -112.566397  -2.48  -1.92
iter:  11 07:31:44  -112.157533  -2.59  -2.03
iter:  12 07:32:25  -112.120486  -2.82  -2.13
iter:  13 07:33:05  -112.024796c -3.22  -2.18
iter:  14 07:33:47  -111.949806c -2.94  -2.24
iter:  15 07:34:28  -112.061153c -3.23  -2.29
iter:  16 07:35:09  -112.113851c -3.49  -2.32
iter:  17 07:35:49  -111.894666c -3.54  -2.30
iter:  18 07:36:30  -111.863471c -3.43  -2.50
iter:  19 07:37:11  -111.862772c -3.93  -2.69
iter:  20 07:37:52  -111.856320c -4.01  -2.76
iter:  21 07:38:33  -111.857551c -4.33  -2.89
iter:  22 07:39:14  -111.900360c -4.40  -2.96
iter:  23 07:39:54  -111.847783c -4.24  -2.78
iter:  24 07:40:35  -111.848223c -4.64  -3.14
iter:  25 07:41:17  -111.846470c -5.24  -3.14
iter:  26 07:41:58  -111.845806c -5.17  -3.20
iter:  27 07:42:39  -111.845467c -5.15  -3.27
iter:  28 07:43:20  -111.848470c -5.50  -3.37
iter:  29 07:44:01  -111.846549c -5.34  -3.28
iter:  30 07:44:42  -111.845425c -5.44  -3.34
iter:  31 07:45:23  -111.845410c -5.90  -3.67
iter:  32 07:46:04  -111.845258c -6.06  -3.85
iter:  33 07:46:45  -111.845344c -6.19  -4.04c
iter:  34 07:47:26  -111.845258c -6.69  -4.11c
iter:  35 07:48:07  -111.845521c -6.58  -4.20c
iter:  36 07:48:48  -111.845266c -7.01  -4.01c
iter:  37 07:49:29  -111.845255c -7.15  -4.32c
iter:  38 07:50:10  -111.845223c -7.32  -4.42c
iter:  39 07:50:50  -111.845230c -7.83c -4.50c

Converged after 39 iterations.

Dipole moment: (0.521832, 1.872291, -0.223067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -186.518074
Potential:      +22.113934
External:        +0.000000
XC:             +56.424447
Entropy (-ST):   -2.159619
Local:           -2.785727
--------------------------
Free energy:   -112.925039
Extrapolated:  -111.845230

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.38726    1.46992
  0   291     -0.36071    1.36027
  0   292     -0.33586    1.24771
  0   293     -0.30241    1.08550

  1   290     -0.35147    1.31941
  1   291     -0.33026    1.22124
  1   292     -0.30964    1.12127
  1   293     -0.28543    1.00082


Fermi level: -0.28527

No gap

Forces in eV/Ang:
  0 Pd    0.10972    0.11139    0.53462
  1 Pd   -0.06665    0.10308    0.37934
  2 Pd    0.21521   -0.07276    0.00333
  3 Au    0.22711    0.08177   -0.40994
  4 Pd   -0.04746    0.01014   -0.17609
  5 Pd    0.10794   -0.03512   -0.15801
  6 Pd   -0.31665    0.01572    0.09546
  7 Pd   -0.30086    0.30789   -0.02345
  8 Pd    0.18466   -0.12159    0.24559
  9 Pd    0.18639    0.20593    0.19429
 10 Pd   -0.04628   -0.09897   -0.08975
 11 Pd    0.09947    0.02838   -0.11191
 12 Pd    0.01685    0.05749   -0.18910
 13 Pd   -0.24009    0.09513    0.04517
 14 Pd   -0.05734    0.23526   -0.22279
 15 Pd   -0.25110   -0.26399   -0.34422
 16 Pd    0.16399   -0.12145   -0.15882
 17 Au    0.35958   -0.41256   -0.00696
 18 Pd    0.07567   -0.01349    0.37629
 19 Pd    0.07071    0.03593    0.23274
 20 Pd   -0.12497    0.14451    0.16818
 21 Au   -0.26774   -0.06485    0.42582
 22 Pd    0.22049    0.06210    0.10857
 23 Pd    0.12168   -0.21696   -0.03909
 24 Pd   -0.19592   -0.03869    0.06729
 25 Au    0.04276   -0.14169   -0.58650
 26 Pd    0.17802   -0.10841    0.11761
 27 Pd   -0.31869   -0.05053   -0.26619
 28 Au   -0.17165   -0.20850    0.03730
 29 Pd    0.26325   -0.20244   -0.21020
 30 Pd    0.17632    0.01558   -0.23538
 31 Au   -0.17665    0.15230    0.10310
 32 Pd   -0.18900   -0.17901    0.06386
 33 Au    0.21997    0.30188   -0.25825
 34 Pd    0.35345    0.08465    0.13362
 35 Pd   -0.24228    0.09681    0.28754
 36 Au   -0.20730    0.20128    0.74746
 37 Pd    0.08982    0.08393   -0.25823
 38 Pd   -0.26233   -0.07946   -0.62549

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.290619    0.011139   10.122476    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.067815    2.208520   10.106948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.608920    4.022779   10.888572    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.815278    1.840019   10.847245    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.274901    3.664700   11.689855    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495609    1.461962   11.691663    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.940231    3.298889   12.536236    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.146978    1.129895   12.524344    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.708449    2.918790   13.370474    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913789    0.753330   13.365344    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.377603    2.554683   14.156164    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.597346    0.369207   14.153948    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076164    2.203960   14.965455    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.255638    0.009513   14.988881    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.786833    1.855369   15.781310    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.562289    4.003656   15.769168    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.501214    1.453329   16.606932    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.315606    3.622430   16.622118    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184630    1.097757   17.479669    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.978967    3.300911   17.465314    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882654    0.747188   18.278082    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.663209    2.924464   18.303846    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.609448    0.372579   19.091347    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.394399    2.542884   19.076581    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.849719    4.392554   10.075743    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.668420    6.580465   10.010364    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.400033    6.217425   10.900000    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.042611    5.856844   11.680845    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.749563    5.474679   12.530419    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.511141    5.108917   13.324894    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194695    4.764350   14.141601    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.646479    6.609865   14.994674    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.850411    4.378522   14.990750    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404229    6.258454   15.777764    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.109825    5.870363   16.636176    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.742500    5.505209   17.470793    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.464085    5.149288   18.336011    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.186045    4.771184   19.054666    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.945663    6.953057   19.017941    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:51:51  -116.817403  -1.37
iter:   2 07:52:32  -131.027820  -1.52  -1.90
iter:   3 07:53:13  -114.253632  -1.95  -1.60
iter:   4 07:53:54  -112.520780  -2.42  -2.07
iter:   5 07:54:35  -112.308160  -3.06  -2.37
iter:   6 07:55:17  -112.239373c -3.00  -2.53
iter:   7 07:55:57  -112.310009c -3.35  -2.62
iter:   8 07:56:38  -112.182036c -3.68  -2.54
iter:   9 07:57:19  -112.168409c -4.20  -2.84
iter:  10 07:58:00  -112.166040c -4.59  -2.96
iter:  11 07:58:41  -112.161138c -4.56  -3.02
iter:  12 07:59:23  -112.160390c -4.55  -3.15
iter:  13 08:00:04  -112.160730c -4.96  -3.30
iter:  14 08:00:45  -112.160566c -5.13  -3.41
iter:  15 08:01:26  -112.161020c -5.33  -3.55
iter:  16 08:02:07  -112.161550c -5.37  -3.48
iter:  17 08:02:49  -112.159713c -5.53  -3.51
iter:  18 08:03:30  -112.159531c -5.87  -3.72
iter:  19 08:04:14  -112.159408c -6.20  -3.89
iter:  20 08:04:56  -112.159364c -6.27  -3.98
iter:  21 08:05:38  -112.159282c -6.43  -4.09c
iter:  22 08:06:20  -112.159357c -6.72  -4.11c
iter:  23 08:07:02  -112.159219c -7.07  -4.12c
iter:  24 08:07:44  -112.159245c -6.92  -4.24c
iter:  25 08:08:26  -112.159248c -6.86  -4.33c
iter:  26 08:09:08  -112.159271c -7.25  -4.51c
iter:  27 08:09:53  -112.159274c -7.50c -4.66c

Converged after 27 iterations.

Dipole moment: (0.959400, 2.194873, -0.263067) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -193.422058
Potential:      +27.619226
External:        +0.000000
XC:             +57.533720
Entropy (-ST):   -2.158981
Local:           -2.810671
--------------------------
Free energy:   -113.238764
Extrapolated:  -112.159274

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.39861    1.45314
  0   291     -0.37421    1.35103
  0   292     -0.35446    1.26166
  0   293     -0.31874    1.08906

  1   290     -0.36879    1.32704
  1   291     -0.34310    1.20800
  1   292     -0.31480    1.06946
  1   293     -0.29178    0.95453


Fermi level: -0.30088

No gap

Forces in eV/Ang:
  0 Pd    0.06512    0.06762    0.29547
  1 Pd   -0.00369    0.06825    0.22816
  2 Pd    0.05108    0.00467   -0.01899
  3 Au    0.08753   -0.00545   -0.11643
  4 Pd   -0.06056   -0.00481   -0.18747
  5 Pd   -0.05251    0.02402   -0.13358
  6 Pd   -0.01369   -0.05219   -0.01682
  7 Pd    0.00470   -0.06114    0.08815
  8 Pd    0.02950   -0.04859   -0.13365
  9 Pd   -0.01726   -0.04703   -0.16155
 10 Pd    0.02889    0.03165   -0.03244
 11 Pd    0.04523    0.00897   -0.12843
 12 Pd   -0.03161   -0.07056   -0.05184
 13 Pd   -0.01055    0.00242   -0.03601
 14 Pd   -0.04709    0.05639    0.09548
 15 Pd    0.07538    0.09778    0.14841
 16 Pd    0.01672    0.07652    0.01628
 17 Au   -0.08615    0.14206   -0.04654
 18 Pd    0.17731    0.03876    0.14398
 19 Pd    0.08778   -0.02423    0.17010
 20 Pd    0.01786   -0.01339    0.08133
 21 Au    0.00797    0.01474    0.17206
 22 Pd   -0.02866   -0.00046   -0.01676
 23 Pd    0.00319    0.01776   -0.06725
 24 Pd   -0.09520   -0.02345    0.07147
 25 Au    0.13516   -0.06110   -0.10695
 26 Pd   -0.04564    0.04160   -0.02198
 27 Pd   -0.10367   -0.04656   -0.13394
 28 Au   -0.01680    0.06768   -0.05237
 29 Pd    0.03547   -0.01269   -0.02789
 30 Pd    0.02121    0.03714   -0.01626
 31 Au   -0.04099   -0.04488    0.05612
 32 Pd   -0.08170    0.01218    0.04977
 33 Au   -0.02898   -0.14804    0.12241
 34 Pd    0.01458   -0.06920   -0.13233
 35 Pd    0.08894   -0.06472    0.16267
 36 Au   -0.07108    0.02244    0.12104
 37 Pd   -0.01865    0.01408   -0.17483
 38 Pd   -0.13506   -0.04565   -0.18973

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.300095    0.020933   10.166139    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.066182    2.218236   10.140058    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618694    4.021998   10.886448    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.829459    1.840874   10.826428    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.267078    3.664331   11.665108    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.491527    1.464088   11.673439    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.932919    3.293174   12.536032    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142066    1.128445   12.534055    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.715188    2.910999   13.359557    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.915183    0.751655   13.350289    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380087    2.556529   14.150808    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604350    0.370753   14.137152    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.072835    2.196889   14.956066    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250074    0.011515   14.985560    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.780379    1.866117   15.788251    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.566406    4.010115   15.779995    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506109    1.459927   16.605925    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.312216    3.631288   16.616640    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206390    1.101969   17.503044    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990341    3.298776   17.489091    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.882443    0.748267   18.290481    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.659273    2.924983   18.331347    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.610149    0.373651   19.091387    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.396971    2.540994   19.068139    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.835222    4.389157   10.085180    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.684736    6.570871    9.987437    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.398012    6.220244   10.899605    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.024915    5.850575   11.660620    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.744520    5.478683   12.525073    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519990    5.103789   13.317877    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.200330    4.768903   14.135465    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638564    6.607464   15.002996    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837592    4.376678   14.997631    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.404883    6.246903   15.787159    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.117907    5.863940   16.623382    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.748336    5.499522   17.494710    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.452155    5.155516   18.363475    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.185528    4.774324   19.029882    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.925379    6.946367   18.984789    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:10:57  -114.216758  -1.96
iter:   2 08:11:39  -123.579858  -1.72  -2.06
iter:   3 08:12:21  -113.772141  -2.18  -1.73
iter:   4 08:13:03  -112.387693  -2.83  -2.18
iter:   5 08:13:46  -112.290760  -3.34  -2.65
iter:   6 08:14:29  -112.264316c -3.83  -2.76
iter:   7 08:15:07  -112.251444c -4.47  -2.98
iter:   8 08:15:45  -112.246706c -4.30  -3.09
iter:   9 08:16:24  -112.245250c -4.78  -3.23
iter:  10 08:17:02  -112.247201c -5.06  -3.35
iter:  11 08:17:41  -112.245573c -5.34  -3.30
iter:  12 08:18:19  -112.243665c -5.09  -3.39
iter:  13 08:18:57  -112.243813c -5.51  -3.67
iter:  14 08:19:36  -112.243733c -5.88  -3.77
iter:  15 08:20:14  -112.243513c -5.67  -3.85
iter:  16 08:20:53  -112.243534c -6.29  -4.08c
iter:  17 08:21:32  -112.243423c -6.57  -4.06c
iter:  18 08:22:10  -112.243301c -6.47  -4.03c
iter:  19 08:22:49  -112.243213c -6.75  -4.30c
iter:  20 08:23:37  -112.243204c -7.13  -4.48c
iter:  21 08:24:27  -112.243223c -7.41c -4.57c

Converged after 21 iterations.

Dipole moment: (0.108470, 1.866520, -0.224531) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -194.887727
Potential:      +28.718428
External:        +0.000000
XC:             +57.803240
Entropy (-ST):   -2.145697
Local:           -2.804316
--------------------------
Free energy:   -113.316072
Extrapolated:  -112.243223

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.40561    1.44129
  0   291     -0.38152    1.33937
  0   292     -0.36406    1.25997
  0   293     -0.32773    1.08420

  1   290     -0.37981    1.33177
  1   291     -0.35172    1.20158
  1   292     -0.32197    1.05554
  1   293     -0.29359    0.91390


Fermi level: -0.31085

No gap

Forces in eV/Ang:
  0 Pd    0.07499    0.04239    0.10462
  1 Pd    0.02124   -0.00684    0.09010
  2 Pd   -0.03512    0.03602   -0.04516
  3 Au    0.00870   -0.00934   -0.07961
  4 Pd   -0.03826   -0.01253   -0.08956
  5 Pd   -0.02667    0.03795   -0.07674
  6 Pd    0.06976    0.00076    0.04204
  7 Pd    0.03147   -0.07921    0.10451
  8 Pd   -0.03146    0.03827   -0.04535
  9 Pd   -0.02493   -0.05671   -0.07374
 10 Pd    0.00385    0.05543   -0.02364
 11 Pd   -0.02725    0.00895    0.02803
 12 Pd   -0.01772   -0.04094    0.05673
 13 Pd    0.02521   -0.00327   -0.01392
 14 Pd    0.01318   -0.05422    0.05849
 15 Pd    0.00427    0.04972    0.09632
 16 Pd   -0.03404    0.01527    0.00802
 17 Au   -0.00783    0.02880   -0.04572
 18 Pd    0.08989    0.08658   -0.00554
 19 Pd    0.00143   -0.01386    0.07893
 20 Pd    0.06662   -0.04473    0.05246
 21 Au    0.05846   -0.00262    0.10687
 22 Pd   -0.08475   -0.00637   -0.05234
 23 Pd   -0.00745    0.05929   -0.05129
 24 Pd   -0.01372    0.00476    0.04150
 25 Au    0.08450   -0.03809   -0.03691
 26 Pd   -0.06299    0.04340   -0.07595
 27 Pd   -0.03847   -0.06948   -0.01175
 28 Au    0.01106    0.02764   -0.01069
 29 Pd   -0.03476    0.04126    0.04270
 30 Pd   -0.03110    0.01240   -0.03889
 31 Au    0.02793   -0.04776   -0.00455
 32 Pd    0.03930   -0.00002   -0.00886
 33 Au   -0.04658    0.01209    0.02351
 34 Pd   -0.01008   -0.01884   -0.16836
 35 Pd    0.06848   -0.05145    0.08041
 36 Au   -0.01727    0.00145    0.07965
 37 Pd   -0.04470   -0.01089   -0.08739
 38 Pd   -0.06826   -0.03063   -0.02157

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.315893    0.031855   10.202319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.068177    2.221497   10.168861    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.618858    4.026471   10.878866    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.837916    1.840613   10.802935    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258129    3.662400   11.641342    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.487274    1.470222   11.653977    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.937770    3.291585   12.543447    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.142006    1.119175   12.553007    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.714584    2.912987   13.351692    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913846    0.744650   13.336156    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.380989    2.564556   14.144450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.603552    0.372940   14.134720    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.069209    2.188918   14.959626    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.249502    0.012705   14.982827    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779658    1.863891   15.797072    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.565680    4.016987   15.794571    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504280    1.463111   16.605097    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.313814    3.634123   16.607758    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.228133    1.116477   17.513957    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.995062    3.296342   17.511524    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.891227    0.743336   18.304421    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.664031    2.924047   18.361386    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.599784    0.373702   19.084558    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.397996    2.547104   19.057081    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826231    4.388350   10.095371    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.703510    6.560343    9.967877    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.389628    6.226643   10.889110    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.009744    5.837317   11.649287    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.742694    5.481967   12.522085    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520428    5.106230   13.319833    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.199329    4.772467   14.124931    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638327    6.601011   15.006151    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.837355    4.374124   14.999226    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.400348    6.248249   15.791037    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.122858    5.859864   16.594827    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758115    5.490821   17.518012    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.443338    5.159972   18.392826    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.179484    4.774598   19.005545    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.905406    6.938611   18.963801    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:25:44  -112.954057  -2.10
iter:   2 08:26:34  -115.526671  -2.23  -2.27
iter:   3 08:27:23  -113.119814  -2.59  -2.00
iter:   4 08:28:05  -112.322487  -3.31  -2.30
iter:   5 08:28:47  -112.311828  -3.68  -2.90
iter:   6 08:29:28  -112.297971c -4.17  -2.90
iter:   7 08:30:10  -112.291666c -4.47  -3.09
iter:   8 08:30:53  -112.290713c -4.68  -3.24
iter:   9 08:31:34  -112.292403c -4.97  -3.33
iter:  10 08:32:15  -112.290339c -5.19  -3.31
iter:  11 08:32:57  -112.288780c -5.34  -3.46
iter:  12 08:33:38  -112.288937c -5.32  -3.69
iter:  13 08:34:19  -112.288899c -5.96  -3.75
iter:  14 08:35:00  -112.288762c -6.05  -3.87
iter:  15 08:35:41  -112.288598c -5.92  -3.98
iter:  16 08:36:23  -112.288552c -6.41  -4.26c
iter:  17 08:37:05  -112.288477c -6.82  -4.28c
iter:  18 08:37:46  -112.288515c -7.09  -4.28c
iter:  19 08:38:28  -112.288491c -7.19  -4.39c
iter:  20 08:39:09  -112.288475c -7.15  -4.51c
iter:  21 08:39:50  -112.288507c -7.46c -4.59c

Converged after 21 iterations.

Dipole moment: (-0.746290, 1.655630, -0.199006) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.461009
Potential:      +29.980504
External:        +0.000000
XC:             +58.043713
Entropy (-ST):   -2.128883
Local:           -2.787274
--------------------------
Free energy:   -113.352949
Extrapolated:  -112.288507

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41443    1.43172
  0   291     -0.39138    1.33348
  0   292     -0.37023    1.23646
  0   293     -0.33786    1.07900

  1   290     -0.39160    1.33447
  1   291     -0.36332    1.20358
  1   292     -0.33134    1.04650
  1   293     -0.29779    0.87941


Fermi level: -0.32203

No gap

Forces in eV/Ang:
  0 Pd    0.05793    0.00828   -0.02682
  1 Pd    0.03548   -0.04965    0.00900
  2 Pd   -0.05264    0.01970   -0.03733
  3 Au   -0.02292    0.00093   -0.03372
  4 Pd   -0.02257   -0.01153    0.00172
  5 Pd   -0.00823    0.01809    0.01759
  6 Pd    0.04342   -0.01511    0.06202
  7 Pd    0.02368   -0.00855    0.06494
  8 Pd   -0.02647    0.01952    0.00743
  9 Pd   -0.00704    0.00256   -0.00878
 10 Pd   -0.03819    0.03030   -0.01583
 11 Pd   -0.02241    0.03020   -0.00186
 12 Pd    0.04260    0.00344    0.05340
 13 Pd    0.01742    0.00199   -0.00468
 14 Pd    0.00599   -0.01908    0.02246
 15 Pd   -0.00821   -0.01973    0.06095
 16 Pd   -0.00195    0.01459    0.00176
 17 Au   -0.02166    0.02187   -0.05556
 18 Pd    0.00734   -0.00542   -0.03127
 19 Pd    0.02929    0.01274    0.00789
 20 Pd    0.02758   -0.02642    0.02972
 21 Au    0.01624    0.00489    0.03844
 22 Pd   -0.03433   -0.02198   -0.03987
 23 Pd   -0.00054    0.02077   -0.01988
 24 Pd    0.03022    0.01263   -0.00222
 25 Au    0.01290   -0.00259   -0.00941
 26 Pd    0.00171    0.01945   -0.05518
 27 Pd   -0.02890   -0.02119    0.04754
 28 Au    0.01741    0.00768   -0.00802
 29 Pd   -0.03611    0.02948    0.00612
 30 Pd   -0.03913   -0.02291   -0.03050
 31 Au    0.00730   -0.01323    0.01428
 32 Pd    0.05933   -0.03363    0.00737
 33 Au   -0.01867   -0.01259    0.00968
 34 Pd    0.01091    0.02307   -0.05854
 35 Pd   -0.01752    0.00347    0.00172
 36 Au    0.02349   -0.01238    0.03102
 37 Pd   -0.03441    0.00255   -0.03299
 38 Pd   -0.02745   -0.01184   -0.00878

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327611    0.036203   10.211087    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.072916    2.216814   10.179566    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.613381    4.029690   10.872342    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.838370    1.840901   10.791272    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.252588    3.660506   11.634189    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.485122    1.473911   11.650437    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.943091    3.288715   12.553067    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.144112    1.116629   12.566057    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.712014    2.914886   13.350381    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.913104    0.743804   13.331029    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.376359    2.570070   14.140479    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.601379    0.377509   14.132036    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.073771    2.187201   14.965977    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.250713    0.013546   14.981412    ( 0.0000,  0.0000,  0.0000)
  14 Pd     1.779522    1.862495   15.802076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.564542    4.015993   15.805925    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.504459    1.466148   16.604827    ( 0.0000,  0.0000,  0.0000)
  17 Au     6.311447    3.637857   16.598226    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.235620    1.118911   17.514997    ( 0.0000,  0.0000,  0.0000)
  19 Pd     9.001114    3.297377   17.519665    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896265    0.739293   18.312505    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.666218    2.924472   18.375635    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.593764    0.371044   19.078234    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.398576    2.550433   19.051445    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.826645    4.389427   10.098104    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.710532    6.556789    9.959637    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.388334    6.230525   10.880065    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.000739    5.831317   11.650804    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743828    5.483707   12.519954    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.517136    5.109686   13.319926    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.194896    4.770652   14.117958    ( 0.0000,  0.0000,  0.0000)
  31 Au    11.638117    6.598043   15.009663    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.843403    4.368780   15.001328    ( 0.0000,  0.0000,  0.0000)
  33 Au     5.397458    6.246052   15.793660    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.126613    5.861553   16.580653    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.757918    5.489181   17.525605    ( 0.0000,  0.0000,  0.0000)
  36 Au     4.443164    5.160158   18.406452    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.173932    4.775448   18.993617    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.895499    6.934772   18.954211    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974161    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692248    6.961003   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968728   140     0.2126

  Lengths:   8.974161   7.508322  29.968728
  Angles:   96.263953  90.000000  68.987686

Effective grid spacing dv^(1/3) = 0.2088

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:40:52  -112.367853  -2.73
iter:   2 08:41:33  -112.708884  -3.27  -2.78
iter:   3 08:42:15  -112.359411  -3.55  -2.42
iter:   4 08:42:56  -112.306347  -4.25  -2.80
iter:   5 08:43:37  -112.303399c -4.70  -3.27
iter:   6 08:44:18  -112.302095c -4.80  -3.34
iter:   7 08:44:59  -112.301139c -5.04  -3.46
iter:   8 08:45:40  -112.300791c -5.44  -3.58
iter:   9 08:46:21  -112.301191c -5.54  -3.70
iter:  10 08:47:03  -112.300703c -5.79  -3.75
iter:  11 08:47:44  -112.300698c -6.00  -3.85
iter:  12 08:48:26  -112.300671c -6.45  -4.06c
iter:  13 08:49:11  -112.300634c -6.57  -4.14c
iter:  14 08:49:52  -112.300527c -6.46  -4.25c
iter:  15 08:50:34  -112.300486c -6.91  -4.43c
iter:  16 08:51:16  -112.300554c -7.18  -4.44c
iter:  17 08:51:58  -112.300475c -7.53c -4.36c

Converged after 17 iterations.

Dipole moment: (-0.795297, 1.571671, -0.188175) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8387214.729386)

Kinetic:       -196.797708
Potential:      +30.227337
External:        +0.000000
XC:             +58.100205
Entropy (-ST):   -2.122524
Local:           -2.769046
--------------------------
Free energy:   -113.361737
Extrapolated:  -112.300475

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   290     -0.41843    1.42697
  0   291     -0.39612    1.33160
  0   292     -0.37188    1.21975
  0   293     -0.34258    1.07678

  1   290     -0.39659    1.33369
  1   291     -0.36909    1.20647
  1   292     -0.33614    1.04470
  1   293     -0.30080    0.86879


Fermi level: -0.32720

No gap

Forces in eV/Ang:
  0 Pd    0.01172   -0.00219   -0.02318
  1 Pd    0.02326   -0.02382   -0.00410
  2 Pd   -0.02194    0.00302   -0.01106
  3 Au   -0.00855    0.00209   -0.00356
  4 Pd   -0.00801   -0.01131    0.01713
  5 Pd    0.00859   -0.00165    0.02277
  6 Pd    0.01352    0.00365    0.00982
  7 Pd   -0.00004    0.01832    0.00579
  8 Pd   -0.01216    0.01549    0.00935
  9 Pd    0.00900    0.00399    0.01177
 10 Pd   -0.01988    0.00326   -0.00202
 11 Pd   -0.01838    0.00568    0.01587
 12 Pd    0.01861    0.01734    0.04085
 13 Pd   -0.00039   -0.00266   -0.00215
 14 Pd    0.01813   -0.02871    0.01825
 15 Pd   -0.01380   -0.01664    0.02763
 16 Pd   -0.00477   -0.00980   -0.00487
 17 Au    0.01568   -0.00741   -0.01803
 18 Pd   -0.02181    0.00191   -0.02738
 19 Pd   -0.00452    0.01240   -0.01533
 20 Pd   -0.00590   -0.00843    0.00671
 21 Au   -0.00013    0.00532    0.01081
 22 Pd    0.00182   -0.00726   -0.01792
 23 Pd    0.01072   -0.01020   -0.00860
 24 Pd    0.01164    0.00891   -0.00477
 25 Au    0.00086    0.00507    0.00001
 26 Pd    0.01160   -0.00115   -0.02222
 27 Pd    0.01993    0.00878    0.02189
 28 Au    0.00352    0.00102    0.00382
 29 Pd   -0.02786    0.02014   -0.01276
 30 Pd   -0.00981   -0.01349   -0.00559
 31 Au    0.01023   -0.01000    0.00599
 32 Pd    0.02491    0.00120    0.00001
 33 Au   -0.00316    0.00231   -0.02274
 34 Pd   -0.00172    0.00375   -0.01564
 35 Pd   -0.01018    0.01614   -0.01072
 36 Au   -0.00346   -0.00951    0.00741
 37 Pd   -0.00667   -0.00078   -0.01238
 38 Pd   -0.00572    0.00409    0.00930

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    12.947    12.947   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     66.827    66.827   1.2% |
Hamiltonian:                                11.310     0.065   0.0% |
 Atomic:                                     2.162     1.223   0.0% |
  XC Correction:                             0.939     0.939   0.0% |
 Calculate atomic Hamiltonians:              5.285     5.285   0.1% |
 Communicate:                                0.013     0.013   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.039     0.039   0.0% |
 XC 3D grid:                                 3.746     3.746   0.1% |
LCAO initialization:                        66.575     0.518   0.0% |
 LCAO eigensolver:                           5.919     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.027     0.027   0.0% |
  Distribute overlap matrix:                 0.265     0.265   0.0% |
  Orbital Layouts:                           0.324     0.324   0.0% |
  Potential matrix:                          5.232     5.232   0.1% |
  Sum over cells:                            0.040     0.040   0.0% |
 LCAO to grid:                              58.700    58.700   1.1% |
 Set positions (LCAO WFS):                   1.439     0.305   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.739     0.739   0.0% |
  ST tci:                                    0.306     0.306   0.0% |
  mktci:                                     0.086     0.086   0.0% |
PWDescriptor:                                0.550     0.550   0.0% |
Redistribute:                                0.027     0.027   0.0% |
SCF-cycle:                                5169.830   200.836   3.7% ||
 Davidson:                                4351.668   901.459  16.8% |------|
  Apply H:                                 408.888   400.981   7.5% |--|
   HMM T:                                    7.906     7.906   0.1% |
  Subspace diag:                           730.378     0.030   0.0% |
   calc_h_matrix:                          519.047   122.665   2.3% ||
    Apply H:                               396.382   388.158   7.2% |--|
     HMM T:                                  8.224     8.224   0.2% |
   diagonalize:                             15.051    15.051   0.3% |
   rotate_psi:                             196.249   196.249   3.7% ||
  calc. matrices:                         1565.239   760.996  14.2% |-----|
   Apply H:                                804.244   788.568  14.7% |-----|
    HMM T:                                  15.676    15.676   0.3% |
  diagonalize:                             336.050   336.050   6.3% |--|
  rotate_psi:                              409.655   409.655   7.6% |--|
 Density:                                  352.729     0.006   0.0% |
  Atomic density matrices:                   1.303     1.303   0.0% |
  Mix:                                     135.104   135.104   2.5% ||
  Multipole moments:                         0.109     0.109   0.0% |
  Pseudo density:                          216.207   216.201   4.0% |-|
   Symmetrize density:                       0.006     0.006   0.0% |
 Hamiltonian:                              248.508     1.228   0.0% |
  Atomic:                                   54.038    32.195   0.6% |
   XC Correction:                           21.843    21.843   0.4% |
  Calculate atomic Hamiltonians:           106.291   106.291   2.0% ||
  Communicate:                               0.827     0.827   0.0% |
  Poisson:                                   0.691     0.691   0.0% |
  XC 3D grid:                               85.433    85.433   1.6% ||
 Orthonormalize:                            16.089     0.003   0.0% |
  calc_s_matrix:                             2.568     2.568   0.0% |
  inverse-cholesky:                          0.272     0.272   0.0% |
  projections:                               8.774     8.774   0.2% |
  rotate_psi_s:                              4.473     4.473   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      30.499    30.499   0.6% |
-------------------------------------------------------------------
Total:                                              5358.568 100.0%

Memory usage: 932.29 MiB
Date: Mon Mar 27 08:52:10 2023
