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

User:   lacmarco@node496.cluster
Date:   Mon Mar 27 01:53:33 2023
Arch:   x86_64
Pid:    32013
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: -8249978.888572

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: 174.31 MiB
  Calculator: 456.46 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: 391.73 MiB
      Arrays psit_nG: 179.13 MiB
      Eigensolver: 199.90 MiB
      Projections: 1.80 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: 38
Number of atomic orbitals: 432
Number of bands in calculation: 345
Number of valence electrons: 568
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                               
                                               
                                               
                                               
                                               
                          Au                   
                   PPd                         
              Pd             Au    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Au             
           Au             Pd                   
                   PPd    Au                   
              Au    Pd       Pd    Au          
              Pd      Pd     Pd                
        Pd             Pd             Pd       
                PPd             Pd             
           Pd                                  
                          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 Pd     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 Au     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 Au     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 Au     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 Pd     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 Pd     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 Pd    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 Pd    11.664144    6.594634   14.984364    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869312    4.396423   14.984364    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382231    6.228266   15.803589    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.074480    5.861897   16.622814    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.766728    5.495529   17.442039    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484815    5.129160   18.261264    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.177063    4.762792   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 01:55:39  -139.991174
iter:   2 01:56:28  -131.888069  -1.33  -1.21
iter:   3 01:57:17  -148.110617  -1.35  -1.26
iter:   4 01:58:07  -124.789567  -1.43  -1.20
iter:   5 01:58:56  -116.303964  -0.71  -1.34
iter:   6 01:59:44  -112.051162  -1.76  -1.69
iter:   7 02:00:35  -110.669576  -2.22  -1.78
iter:   8 02:01:24  -111.828713  -1.90  -1.83
iter:   9 02:02:13  -109.124603  -2.48  -1.87
iter:  10 02:03:01  -108.580633  -2.67  -1.98
iter:  11 02:03:49  -108.500571  -2.60  -2.06
iter:  12 02:04:40  -108.348731c -2.80  -2.16
iter:  13 02:05:29  -108.331711c -3.22  -2.27
iter:  14 02:06:18  -108.831091  -3.00  -2.38
iter:  15 02:07:08  -108.197645  -3.44  -2.22
iter:  16 02:07:58  -108.163909  -3.77  -2.59
iter:  17 02:08:47  -108.156078c -4.00  -2.82
iter:  18 02:09:34  -108.150762c -3.85  -2.92
iter:  19 02:10:22  -108.150598c -4.53  -3.12
iter:  20 02:11:10  -108.155022c -4.89  -3.16
iter:  21 02:11:59  -108.154954c -4.98  -3.13
iter:  22 02:12:47  -108.149240c -4.85  -3.07
iter:  23 02:13:34  -108.149224c -5.41  -3.39
iter:  24 02:14:22  -108.149162c -5.40  -3.46
iter:  25 02:15:10  -108.149343c -5.79  -3.62
iter:  26 02:15:58  -108.149051c -5.78  -3.78
iter:  27 02:16:46  -108.149538c -6.20  -3.85
iter:  28 02:17:32  -108.149098c -6.34  -3.94
iter:  29 02:18:21  -108.149039c -6.65  -4.10c
iter:  30 02:19:09  -108.149084c -6.61  -4.18c
iter:  31 02:19:56  -108.149098c -6.90  -4.28c
iter:  32 02:20:44  -108.149184c -7.17  -4.42c
iter:  33 02:21:31  -108.149106c -7.74c -4.51c

Converged after 33 iterations.

Dipole moment: (1.257923, 0.792827, -0.171096) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -170.379073
Potential:      +12.417492
External:        +0.000000
XC:             +53.586838
Entropy (-ST):   -2.081163
Local:           -2.733780
--------------------------
Free energy:   -109.189687
Extrapolated:  -108.149106

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.48729    1.33148
  0   283     -0.47119    1.25801
  0   284     -0.45961    1.20320
  0   285     -0.43114    1.06363

  1   282     -0.49441    1.36275
  1   283     -0.47264    1.26476
  1   284     -0.43991    1.10717
  1   285     -0.40772    0.94668


Fermi level: -0.41840

No gap

Forces in eV/Ang:
  0 Pd    0.25828    0.09615    0.60213
  1 Pd    0.09014   -0.02947    0.47051
  2 Pd    0.16946    0.06125   -0.14357
  3 Pd   -0.08530   -0.01193   -0.02426
  4 Pd   -0.04455    0.00561   -0.25561
  5 Pd    0.08848   -0.08009   -0.30175
  6 Pd   -0.36503   -0.12026   -0.43532
  7 Pd   -0.17533    0.11270   -0.30852
  8 Au    0.36975   -0.26790   -0.30605
  9 Pd    0.06225   -0.18395   -0.25565
 10 Pd    0.06088    0.02546    0.06626
 11 Pd    0.17564   -0.27418   -0.04394
 12 Au   -0.42181   -0.16969   -0.11807
 13 Pd   -0.26225    0.20306   -0.09589
 14 Au    0.19969   -0.34149    0.37105
 15 Pd    0.46945    0.08117    0.04550
 16 Pd    0.15366    0.10584    0.05182
 17 Pd   -0.21892   -0.21422    0.00231
 18 Pd    0.02355    0.17773    0.29502
 19 Pd   -0.01366   -0.22099    0.63841
 20 Pd    0.06635   -0.04042    0.06537
 21 Pd    0.16285   -0.15230    0.09952
 22 Pd   -0.09062    0.19590   -0.17111
 23 Pd   -0.17321   -0.04521   -0.38392
 24 Pd   -0.08683   -0.04984    0.13145
 25 Pd    0.00288    0.06302   -0.02556
 26 Pd   -0.02494    0.01078    0.04669
 27 Pd   -0.31207   -0.05950   -0.32029
 28 Au    0.00784    0.27576   -0.30622
 29 Pd    0.34273    0.08744    0.07076
 30 Pd   -0.32434    0.12297   -0.29544
 31 Pd    0.16477    0.02289    0.03233
 32 Au   -0.12584    0.21604   -0.10827
 33 Pd   -0.07449   -0.10910   -0.08154
 34 Au   -0.05587    0.43555    0.36844
 35 Au    0.28922    0.18840    0.71277
 36 Pd   -0.08075    0.01122   -0.06982
 37 Au   -0.22398   -0.12164    0.03034

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305476    0.009615   10.129227    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.083493    2.195264   10.116065    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.604345    4.036180   10.873882    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.784037    1.830650   10.885813    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.275192    3.664246   11.681903    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.493663    1.457466   11.677289    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.935393    3.285292   12.483157    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.159531    1.110376   12.495837    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.726958    2.904159   13.315309    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.901376    0.714342   13.320349    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.388320    2.567126   14.171765    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.604963    0.338950   14.160745    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.032299    2.181242   14.972557    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.253423    0.020306   14.974775    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812536    1.797694   15.840695    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.634344    4.038171   15.808139    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.500181    1.476059   16.627997    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.257756    3.642264   16.623045    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.179418    1.116879   17.471542    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.970530    3.275218   17.505880    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.901786    0.728695   18.267802    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.706268    2.915718   18.271216    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.578337    0.385958   19.063379    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.364910    2.560059   19.042097    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.860629    4.391439   10.082159    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664432    6.600936   10.066458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.379738    6.229344   10.892908    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.043272    5.855947   11.675435    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.767512    5.523104   12.496067    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.519089    5.137904   13.352990    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144629    4.775089   14.135595    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.680621    6.596923   14.987597    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.856728    4.418027   14.973537    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.374783    6.217355   15.795435    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.068892    5.905452   16.659659    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795650    5.514369   17.513316    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.476741    5.130282   18.254283    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.154666    4.750627   19.083523    ( 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 02:22:47  -123.103427  -1.17
iter:   2 02:23:38  -184.348298  -0.78  -1.62
iter:   3 02:24:28  -116.128086  -1.43  -1.26
iter:   4 02:25:19  -109.956486  -1.91  -1.84
iter:   5 02:26:10  -109.083217  -2.59  -2.19
iter:   6 02:27:01  -109.166994  -2.93  -2.31
iter:   7 02:27:51  -108.695097  -2.69  -2.24
iter:   8 02:28:42  -108.522179  -3.71  -2.45
iter:   9 02:29:33  -108.489764c -3.64  -2.65
iter:  10 02:30:23  -108.473751c -3.68  -2.74
iter:  11 02:31:13  -108.469055c -4.33  -2.88
iter:  12 02:32:03  -108.478838c -4.56  -2.95
iter:  13 02:32:54  -108.465114c -4.86  -2.86
iter:  14 02:33:45  -108.460427c -4.28  -3.04
iter:  15 02:34:35  -108.460882c -4.73  -3.29
iter:  16 02:35:27  -108.459988c -5.30  -3.40
iter:  17 02:36:17  -108.459317c -5.09  -3.50
iter:  18 02:37:07  -108.458884c -5.26  -3.64
iter:  19 02:37:55  -108.459080c -5.75  -3.87
iter:  20 02:38:47  -108.458746c -6.03  -3.93
iter:  21 02:39:37  -108.459157c -6.39  -3.93
iter:  22 02:40:26  -108.458876c -6.32  -4.00c
iter:  23 02:41:18  -108.458857c -6.61  -4.22c
iter:  24 02:42:09  -108.458902c -6.85  -4.27c
iter:  25 02:42:59  -108.458923c -6.84  -4.42c
iter:  26 02:43:50  -108.459005c -7.10  -4.54c
iter:  27 02:44:39  -108.458888c -7.45c -4.61c

Converged after 27 iterations.

Dipole moment: (0.301614, -0.206586, -0.055158) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -178.377394
Potential:      +19.418957
External:        +0.000000
XC:             +54.278595
Entropy (-ST):   -2.079171
Local:           -2.739461
--------------------------
Free energy:   -109.498474
Extrapolated:  -108.458888

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.49397    1.32928
  0   283     -0.48045    1.26772
  0   284     -0.46817    1.20988
  0   285     -0.43727    1.05844

  1   282     -0.49991    1.35550
  1   283     -0.47420    1.23847
  1   284     -0.44525    1.09812
  1   285     -0.40974    0.92104


Fermi level: -0.42556

No gap

Forces in eV/Ang:
  0 Pd    0.16389    0.01241    0.24026
  1 Pd    0.04461   -0.02040    0.07340
  2 Pd    0.08462    0.05250   -0.10873
  3 Pd    0.03748    0.00030   -0.08443
  4 Pd   -0.14775   -0.00417   -0.23259
  5 Pd   -0.00107   -0.02032   -0.23388
  6 Pd   -0.00185    0.04736    0.09152
  7 Pd   -0.14796    0.04526    0.05029
  8 Au   -0.03660    0.02457    0.04934
  9 Pd    0.05021    0.09001    0.02714
 10 Pd   -0.05775   -0.00172   -0.11708
 11 Pd    0.05556    0.03220   -0.04041
 12 Au    0.18313    0.05005   -0.00310
 13 Pd   -0.08182   -0.04831   -0.03639
 14 Au   -0.03153    0.20183   -0.13825
 15 Pd   -0.11511   -0.00089   -0.07411
 16 Pd    0.02681   -0.01510   -0.10097
 17 Pd    0.17068    0.05419   -0.02696
 18 Pd    0.13746    0.00886    0.19217
 19 Pd    0.04913    0.02458    0.19204
 20 Pd    0.00875   -0.02844    0.15178
 21 Pd    0.02852    0.01315    0.06372
 22 Pd   -0.11844    0.06021   -0.01942
 23 Pd   -0.09653   -0.01590   -0.11425
 24 Pd   -0.00659   -0.04065    0.02015
 25 Pd    0.09120   -0.02439   -0.12881
 26 Pd   -0.03811    0.01351   -0.07462
 27 Pd   -0.14781   -0.08674   -0.17219
 28 Au   -0.05408   -0.05202    0.04397
 29 Pd   -0.04700   -0.02602   -0.06100
 30 Pd    0.05947   -0.01681    0.00700
 31 Pd   -0.08656   -0.06508    0.02252
 32 Au   -0.02634   -0.10505    0.07458
 33 Pd    0.11525   -0.08442    0.02983
 34 Au    0.15039   -0.03027    0.17051
 35 Au   -0.03801   -0.01948    0.26666
 36 Pd    0.03951    0.04762    0.05009
 37 Au   -0.20743   -0.06753    0.00942

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.328872    0.012954   10.168099    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090267    2.192407   10.133804    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.617164    4.043235   10.858930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.786434    1.830439   10.875986    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.257954    3.663901   11.650971    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.495356    1.453582   11.645270    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.927719    3.288064   12.484361    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.139593    1.117684   12.495081    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.730480    2.901392   13.314498    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908198    0.720524   13.318116    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383184    2.567457   14.160184    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.614697    0.336898   14.155381    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.043903    2.183300   14.969799    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.239015    0.019124   14.968792    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.813139    1.813009   15.833011    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.631230    4.039734   15.800881    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506288    1.476556   16.617899    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.272136    3.643868   16.620112    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.195090    1.121495   17.498814    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.975680    3.273412   17.540165    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.904110    0.724725   18.285911    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.712753    2.914055   18.280293    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.563394    0.396620   19.057731    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.350699    2.557377   19.021616    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.858123    4.385928   10.087075    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.674568    6.599530   10.051702    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.375016    6.231057   10.885618    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.020553    5.845144   11.649853    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.761696    5.523000   12.494659    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.520908    5.136817   13.347697    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.144564    4.775747   14.130323    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.674428    6.590201   14.990747    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851242    4.410840   14.979563    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.385994    6.205794   15.797063    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.084367    5.911021   16.686040    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.797369    5.516072   17.557369    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479454    5.135774   18.258389    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.127161    4.740676   19.085185    ( 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 02:45:57  -112.069324  -1.90
iter:   2 02:46:45  -137.461031  -1.37  -1.92
iter:   3 02:47:34  -111.116194  -1.96  -1.51
iter:   4 02:48:26  -108.785942  -2.45  -2.11
iter:   5 02:49:15  -108.619993  -3.25  -2.58
iter:   6 02:50:04  -108.653286c -3.71  -2.74
iter:   7 02:50:54  -108.564810c -3.96  -2.68
iter:   8 02:51:43  -108.563399c -4.55  -3.00
iter:   9 02:52:34  -108.556297c -4.37  -3.03
iter:  10 02:53:23  -108.553964c -4.77  -3.21
iter:  11 02:54:13  -108.553232c -5.22  -3.32
iter:  12 02:55:04  -108.554369c -5.08  -3.38
iter:  13 02:55:54  -108.552266c -5.17  -3.28
iter:  14 02:56:42  -108.551655c -5.64  -3.66
iter:  15 02:57:32  -108.551391c -5.76  -3.69
iter:  16 02:58:21  -108.551324c -5.96  -3.87
iter:  17 02:59:12  -108.551326c -6.16  -4.03c
iter:  18 03:00:03  -108.551341c -6.49  -4.11c
iter:  19 03:00:57  -108.551115c -6.54  -4.21c
iter:  20 03:01:50  -108.551344c -6.88  -4.16c
iter:  21 03:02:44  -108.551229c -6.96  -4.35c
iter:  22 03:03:36  -108.551266c -7.19  -4.51c
iter:  23 03:04:29  -108.551292c -7.42c -4.63c

Converged after 23 iterations.

Dipole moment: (0.144938, -0.301887, -0.040931) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -182.190507
Potential:      +22.548659
External:        +0.000000
XC:             +54.853196
Entropy (-ST):   -2.065004
Local:           -2.730138
--------------------------
Free energy:   -109.583794
Extrapolated:  -108.551292

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.50440    1.34055
  0   283     -0.48845    1.26824
  0   284     -0.47467    1.20319
  0   285     -0.44342    1.04980

  1   282     -0.50782    1.35557
  1   283     -0.48178    1.23704
  1   284     -0.45221    1.09349
  1   285     -0.41560    0.91094


Fermi level: -0.43346

No gap

Forces in eV/Ang:
  0 Pd    0.11202   -0.04080    0.00752
  1 Pd    0.03932   -0.00956   -0.00783
  2 Pd   -0.03047    0.01918   -0.05752
  3 Pd    0.05934    0.02867   -0.03536
  4 Pd   -0.07002   -0.01195   -0.13396
  5 Pd   -0.09766    0.03232   -0.13663
  6 Pd    0.01612    0.05164    0.10071
  7 Pd   -0.01095    0.01384    0.18816
  8 Au   -0.03654    0.05492   -0.08095
  9 Pd   -0.02382    0.02172   -0.00067
 10 Pd    0.02885    0.01920   -0.08566
 11 Pd   -0.02935    0.04596   -0.06022
 12 Au    0.03475   -0.03795    0.06181
 13 Pd    0.04663   -0.05220    0.02367
 14 Au   -0.02922   -0.00224    0.02672
 15 Pd   -0.07434    0.02584    0.01984
 16 Pd    0.00930   -0.03705   -0.08995
 17 Pd    0.12455    0.01743   -0.08143
 18 Pd    0.10215   -0.01268    0.06740
 19 Pd    0.05837    0.03688    0.10865
 20 Pd    0.01762   -0.00501    0.01437
 21 Pd   -0.02337    0.03213   -0.00862
 22 Pd   -0.05327   -0.00160   -0.00922
 23 Pd   -0.05936   -0.02699   -0.04467
 24 Pd    0.03288   -0.02937    0.00849
 25 Pd    0.07853   -0.02895   -0.00937
 26 Pd   -0.04737    0.04149   -0.07516
 27 Pd   -0.07768   -0.09476   -0.05458
 28 Au   -0.03530   -0.00169    0.01300
 29 Pd   -0.06212    0.00867   -0.06161
 30 Pd    0.05994   -0.04358    0.00010
 31 Pd   -0.05177   -0.01298    0.06982
 32 Au   -0.01479    0.02811    0.12185
 33 Pd    0.04819    0.04393   -0.01218
 34 Au    0.13462   -0.01893    0.09275
 35 Au   -0.04147   -0.04123    0.12079
 36 Pd   -0.00161    0.01545    0.00563
 37 Au   -0.12949   -0.02572    0.03848

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.362109    0.009151   10.196266    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.101229    2.189052   10.147428    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.620642    4.050633   10.840289    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.796214    1.834893   10.865077    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.237477    3.661844   11.610503    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.481300    1.455939   11.603217    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921755    3.296291   12.495677    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.125769    1.125017   12.521528    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.731133    2.905492   13.296689    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.908424    0.724630   13.313497    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386253    2.571116   14.141363    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.616946    0.339788   14.142285    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.049597    2.175783   14.977044    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.236178    0.012685   14.968497    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.811302    1.815496   15.838650    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.623783    4.045830   15.801232    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.512839    1.472123   16.598900    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.296666    3.644643   16.605328    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.219812    1.124032   17.527086    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.987595    3.275641   17.583225    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909026    0.721434   18.297938    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.714237    2.916493   18.284614    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.546168    0.404156   19.051182    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.331720    2.551030   18.999186    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.861153    4.377755   10.092619    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.692441    6.594931   10.042658    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.364600    6.238858   10.870345    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.992570    5.823519   11.624171    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.753173    5.526366   12.492011    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.516167    5.138887   13.335944    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150045    4.770547   14.123822    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.665116    6.585110   15.004193    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.844462    4.414870   15.001076    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.398362    6.205948   15.794757    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.113269    5.916445   16.719033    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.795258    5.512643   17.608162    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.479423    5.141131   18.260373    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.089516    4.729987   19.092727    ( 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 03:05:48  -110.824051  -1.79
iter:   2 03:06:42  -119.673474  -1.73  -2.03
iter:   3 03:07:36  -109.842595  -2.14  -1.74
iter:   4 03:08:28  -108.693953  -2.89  -2.22
iter:   5 03:09:22  -108.698618  -3.37  -2.72
iter:   6 03:10:15  -108.639084c -3.91  -2.64
iter:   7 03:11:08  -108.625122c -4.33  -2.91
iter:   8 03:12:00  -108.619626c -4.11  -3.02
iter:   9 03:12:54  -108.618709c -4.61  -3.19
iter:  10 03:13:49  -108.618057c -4.94  -3.26
iter:  11 03:14:41  -108.616179c -5.10  -3.33
iter:  12 03:15:36  -108.615476c -5.07  -3.52
iter:  13 03:16:28  -108.615382c -5.59  -3.55
iter:  14 03:17:20  -108.614958c -5.64  -3.73
iter:  15 03:18:13  -108.615140c -5.74  -3.83
iter:  16 03:19:04  -108.614928c -6.09  -3.94
iter:  17 03:19:59  -108.614927c -6.40  -3.97
iter:  18 03:20:51  -108.614947c -6.62  -4.07c
iter:  19 03:21:43  -108.614778c -6.48  -4.13c
iter:  20 03:22:37  -108.614896c -6.84  -4.22c
iter:  21 03:23:31  -108.614849c -7.03  -4.37c
iter:  22 03:24:22  -108.614895c -7.07  -4.49c
iter:  23 03:25:15  -108.614867c -7.26  -4.74c
iter:  24 03:26:07  -108.614869c -7.74c -4.77c

Converged after 24 iterations.

Dipole moment: (0.176010, 0.224015, -0.098358) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -186.330233
Potential:      +25.958507
External:        +0.000000
XC:             +55.505453
Entropy (-ST):   -2.045553
Local:           -2.725820
--------------------------
Free energy:   -109.637645
Extrapolated:  -108.614869

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52003    1.35831
  0   283     -0.49983    1.26730
  0   284     -0.48221    1.18375
  0   285     -0.45146    1.03207

  1   282     -0.51925    1.35492
  1   283     -0.49216    1.23133
  1   284     -0.46373    1.09319
  1   285     -0.42570    0.90359


Fermi level: -0.44504

No gap

Forces in eV/Ang:
  0 Pd    0.05262   -0.03485   -0.07577
  1 Pd    0.02547   -0.02321   -0.00252
  2 Pd   -0.08649    0.00514   -0.05492
  3 Pd   -0.00087    0.02656   -0.03474
  4 Pd    0.00940   -0.04380   -0.03276
  5 Pd   -0.01076   -0.00454   -0.04377
  6 Pd    0.02289    0.00604    0.07528
  7 Pd    0.02182   -0.01427    0.05011
  8 Au   -0.05338    0.06276    0.02415
  9 Pd   -0.04335    0.01619    0.02308
 10 Pd   -0.01821    0.03992   -0.03110
 11 Pd   -0.03969    0.04160   -0.06645
 12 Au    0.02913   -0.02842    0.10763
 13 Pd    0.03207   -0.04744    0.05138
 14 Au   -0.01389   -0.02711   -0.01108
 15 Pd    0.00538   -0.00578    0.01001
 16 Pd    0.02649   -0.01804   -0.05238
 17 Pd    0.01584    0.01834   -0.03624
 18 Pd    0.02200    0.00277   -0.00160
 19 Pd    0.00832    0.03380    0.03688
 20 Pd   -0.01664   -0.00966   -0.01658
 21 Pd   -0.03254    0.02257   -0.03218
 22 Pd    0.03201   -0.04962   -0.00537
 23 Pd   -0.00344   -0.03077   -0.01797
 24 Pd    0.04208   -0.01494   -0.01839
 25 Pd    0.02622    0.00756    0.04516
 26 Pd   -0.01616    0.02823   -0.06948
 27 Pd    0.00119   -0.00473    0.01707
 28 Au   -0.02704    0.01000    0.03171
 29 Pd   -0.02654    0.03083   -0.01010
 30 Pd    0.00142    0.00330   -0.00790
 31 Pd    0.00903   -0.00948    0.05597
 32 Au    0.03821   -0.01571    0.07895
 33 Pd    0.03501    0.01898   -0.04792
 34 Au   -0.01661    0.02375    0.05231
 35 Au    0.00509    0.00038    0.03604
 36 Pd   -0.03216   -0.01871   -0.04123
 37 Au   -0.02027    0.00134    0.02624

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380047    0.004437   10.199203    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.108084    2.184820   10.153531    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.612242    4.054037   10.826643    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.798382    1.839280   10.856718    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231731    3.655625   11.592532    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.477275    1.455136   11.583213    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921627    3.299012   12.507268    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122436    1.126005   12.533071    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.725538    2.913658   13.295266    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.903896    0.728147   13.314683    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383921    2.577233   14.131704    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.613981    0.345010   14.129898    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.055441    2.170386   14.992071    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.237176    0.005324   14.974113    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.809578    1.813976   15.838074    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.623387    4.046778   15.801675    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.518908    1.469088   16.586598    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305650    3.647005   16.596973    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.230320    1.125962   17.537480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.991967    3.279842   17.603552    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.908376    0.718809   18.301085    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.711554    2.919429   18.282832    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.544320    0.401207   19.047909    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324786    2.545155   18.988281    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.866784    4.373144   10.092377    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.701190    6.594854   10.044458    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.359508    6.244507   10.856999    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.982800    5.816564   11.616553    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.746977    5.528948   12.494768    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.512623    5.143395   13.331469    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.150747    4.770199   14.120030    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.663736    6.581855   15.014943    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.846961    4.413097   15.016705    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.407069    6.206595   15.788050    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119436    5.922407   16.737529    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.796301    5.512577   17.631596    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475429    5.140646   18.255847    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.074344    4.726184   19.098092    ( 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 03:27:25  -108.964139  -2.44
iter:   2 03:28:16  -109.017847  -2.73  -2.43
iter:   3 03:29:08  -109.196586c -3.14  -2.49
iter:   4 03:29:59  -108.653207  -3.60  -2.30
iter:   5 03:30:50  -108.640120  -4.49  -3.00
iter:   6 03:31:42  -108.636436c -4.61  -3.20
iter:   7 03:32:30  -108.634930c -4.83  -3.33
iter:   8 03:33:24  -108.634367c -5.16  -3.47
iter:   9 03:34:15  -108.633824c -5.33  -3.58
iter:  10 03:35:06  -108.634114c -5.52  -3.76
iter:  11 03:35:56  -108.633477c -5.90  -3.89
iter:  12 03:36:49  -108.633813c -6.05  -3.70
iter:  13 03:37:41  -108.633590c -6.16  -3.98
iter:  14 03:38:31  -108.633524c -6.39  -4.19c
iter:  15 03:39:23  -108.633478c -6.67  -4.29c
iter:  16 03:40:17  -108.633411c -6.86  -4.36c
iter:  17 03:41:08  -108.633488c -7.27  -4.47c
iter:  18 03:42:00  -108.633354c -7.30  -4.48c
iter:  19 03:42:50  -108.633422c -7.39  -4.45c
iter:  20 03:43:42  -108.633442c -7.69c -4.67c

Converged after 20 iterations.

Dipole moment: (0.245384, 0.812551, -0.165181) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.002259
Potential:      +27.314035
External:        +0.000000
XC:             +55.796788
Entropy (-ST):   -2.035648
Local:           -2.724182
--------------------------
Free energy:   -109.651266
Extrapolated:  -108.633442

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52628    1.36382
  0   283     -0.50472    1.26685
  0   284     -0.48578    1.17686
  0   285     -0.45366    1.01816

  1   282     -0.52359    1.35206
  1   283     -0.49492    1.22076
  1   284     -0.46927    1.09591
  1   285     -0.43112    0.90572


Fermi level: -0.45003

No gap

Forces in eV/Ang:
  0 Pd    0.01243   -0.02266   -0.05496
  1 Pd    0.01503   -0.01190    0.01237
  2 Pd   -0.04363   -0.00843    0.00574
  3 Pd   -0.00861    0.01711    0.01163
  4 Pd    0.01102   -0.01668    0.01606
  5 Pd    0.01287    0.00186    0.01102
  6 Pd   -0.00019   -0.00805    0.02964
  7 Pd    0.01106   -0.00884    0.00154
  8 Au   -0.01584    0.02743   -0.00887
  9 Pd   -0.02466    0.00427    0.00847
 10 Pd    0.00933    0.00689   -0.01087
 11 Pd   -0.00774    0.02671   -0.05488
 12 Au   -0.03344   -0.00197    0.04774
 13 Pd    0.00428   -0.01585    0.03468
 14 Au    0.02577   -0.03736    0.01546
 15 Pd    0.03166   -0.01420    0.00644
 16 Pd    0.00255    0.00511   -0.02081
 17 Pd   -0.02048    0.01833    0.00796
 18 Pd   -0.02794    0.00169   -0.01100
 19 Pd   -0.01998    0.02846    0.00637
 20 Pd    0.01076    0.00608   -0.02389
 21 Pd   -0.00860   -0.02949   -0.03351
 22 Pd    0.01926   -0.02638   -0.00793
 23 Pd    0.01441   -0.01724   -0.01368
 24 Pd    0.00905    0.00535    0.00060
 25 Pd   -0.00896    0.01881    0.05248
 26 Pd    0.00585   -0.00274   -0.02253
 27 Pd    0.03511    0.02239    0.02096
 28 Au   -0.01596    0.00612    0.02777
 29 Pd   -0.00545    0.02572   -0.03284
 30 Pd    0.00488    0.00608   -0.00702
 31 Pd    0.02512   -0.02259    0.03194
 32 Au    0.00115    0.00603    0.06889
 33 Pd    0.01193    0.01794   -0.03581
 34 Au   -0.01385    0.00549    0.00798
 35 Au   -0.02451    0.02204   -0.00768
 36 Pd    0.00561   -0.02755   -0.04177
 37 Au    0.00431   -0.00469    0.01799

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.386160    0.000602   10.193861    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111625    2.182309   10.156536    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.605302    4.053951   10.823932    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.797969    1.842374   10.855937    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.231141    3.652148   11.589641    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.478069    1.455096   11.579269    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.921791    3.298878   12.514233    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.122395    1.125271   12.536058    ( 0.0000,  0.0000,  0.0000)
   8 Au     2.721904    2.919158   13.294416    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900067    0.730063   13.316337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.384185    2.579390   14.127614    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.612588    0.349833   14.120137    ( 0.0000,  0.0000,  0.0000)
  12 Au     8.053781    2.169401   15.001368    ( 0.0000,  0.0000,  0.0000)
  13 Pd     6.237592    0.001367   14.979546    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.812174    1.810306   15.838835    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.626415    4.045105   15.802110    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.520594    1.468957   16.580782    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305997    3.650264   16.596092    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.229734    1.126544   17.539176    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.990621    3.284596   17.609332    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.909575    0.718873   18.299558    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.709963    2.916490   18.278519    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.545798    0.397445   19.046209    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.324728    2.541668   18.983833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869139    4.372648   10.092416    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.702394    6.597065   10.050772    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358989    6.245417   10.850873    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.984558    5.817529   11.616836    ( 0.0000,  0.0000,  0.0000)
  28 Au    10.743339    5.529808   12.499314    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.510738    5.147409   13.326027    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.152000    4.770764   14.118553    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.666064    6.577924   15.021347    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.847605    4.412696   15.029163    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.411123    6.208542   15.782303    ( 0.0000,  0.0000,  0.0000)
  34 Au     8.119768    5.923962   16.743189    ( 0.0000,  0.0000,  0.0000)
  35 Au    10.793077    5.515156   17.636641    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.475543    5.137308   18.249911    ( 0.0000,  0.0000,  0.0000)
  37 Au     7.070700    4.724491   19.101521    ( 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 03:44:58  -108.667931  -3.13
iter:   2 03:45:49  -108.946733  -3.57  -2.97
iter:   3 03:46:44  -108.649821  -3.87  -2.47
iter:   4 03:47:35  -108.642087  -4.64  -3.12
iter:   5 03:48:26  -108.640828c -5.21  -3.49
iter:   6 03:49:15  -108.640153c -5.19  -3.59
iter:   7 03:50:09  -108.639958c -5.52  -3.76
iter:   8 03:51:01  -108.639945c -5.84  -3.90
iter:   9 03:51:50  -108.639980c -6.03  -4.06c
iter:  10 03:52:42  -108.639722c -6.32  -4.19c
iter:  11 03:53:33  -108.640076c -6.55  -4.04c
iter:  12 03:54:25  -108.639878c -6.78  -4.23c
iter:  13 03:55:15  -108.639818c -6.80  -4.54c
iter:  14 03:56:06  -108.639816c -7.32  -4.73c
iter:  15 03:56:59  -108.639833c -7.64c -4.78c

Converged after 15 iterations.

Dipole moment: (0.346024, 1.188909, -0.207840) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8249978.888572)

Kinetic:       -188.157923
Potential:      +27.441444
External:        +0.000000
XC:             +55.813164
Entropy (-ST):   -2.033778
Local:           -2.719629
--------------------------
Free energy:   -109.656721
Extrapolated:  -108.639833

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   282     -0.52708    1.36371
  0   283     -0.50567    1.26746
  0   284     -0.48647    1.17628
  0   285     -0.45382    1.01489

  1   282     -0.52438    1.35194
  1   283     -0.49381    1.21161
  1   284     -0.47051    1.09801
  1   285     -0.43203    0.90623


Fermi level: -0.45084

No gap

Forces in eV/Ang:
  0 Pd   -0.00233   -0.00843   -0.02687
  1 Pd    0.00580    0.00045    0.00776
  2 Pd   -0.00289   -0.00249    0.00801
  3 Pd    0.00018    0.00126    0.01245
  4 Pd    0.00795    0.00885    0.00750
  5 Pd    0.01191    0.00144    0.00289
  6 Pd   -0.01203   -0.00350    0.01245
  7 Pd    0.00074   -0.00701   -0.00781
  8 Au    0.00286    0.00684    0.00170
  9 Pd   -0.01043    0.00491    0.01503
 10 Pd    0.00892    0.00467   -0.00396
 11 Pd    0.00798    0.00804   -0.03351
 12 Au   -0.02031   -0.00796    0.01305
 13 Pd   -0.00354    0.00546    0.01531
 14 Au    0.00163   -0.01382   -0.00591
 15 Pd    0.01951   -0.00411   -0.01136
 16 Pd    0.00598    0.00355   -0.00988
 17 Pd   -0.01709    0.00991    0.00822
 18 Pd   -0.01592    0.00526   -0.00315
 19 Pd   -0.01443   -0.00527    0.00753
 20 Pd    0.00388    0.00115   -0.01606
 21 Pd    0.00248   -0.01714   -0.01919
 22 Pd    0.00377   -0.00663   -0.00590
 23 Pd    0.00417   -0.01458   -0.00776
 24 Pd   -0.00685    0.00537    0.00763
 25 Pd   -0.00923    0.00694    0.03311
 26 Pd    0.01218   -0.01230   -0.01497
 27 Pd    0.02336    0.01290    0.00059
 28 Au   -0.01163    0.00232    0.02765
 29 Pd    0.01111    0.01260   -0.02396
 30 Pd   -0.00534    0.00918   -0.00829
 31 Pd    0.01507   -0.00641    0.01261
 32 Au   -0.00231   -0.00990    0.03465
 33 Pd    0.00683    0.00266   -0.02991
 34 Au   -0.02418    0.00712   -0.00138
 35 Au    0.00864    0.01337    0.00139
 36 Pd   -0.00936   -0.01432   -0.03251
 37 Au    0.00656   -0.00598    0.01767

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    18.180    18.179   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     97.335    97.335   1.3% ||
Hamiltonian:                                14.297     0.089   0.0% |
 Atomic:                                     2.325     1.365   0.0% |
  XC Correction:                             0.960     0.960   0.0% |
 Calculate atomic Hamiltonians:              7.222     7.222   0.1% |
 Communicate:                                0.043     0.043   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.063     0.063   0.0% |
 XC 3D grid:                                 4.555     4.555   0.1% |
LCAO initialization:                        62.469     0.401   0.0% |
 LCAO eigensolver:                           4.993     0.001   0.0% |
  Calculate projections:                     0.041     0.041   0.0% |
  DenseAtomicCorrection:                     0.036     0.036   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.254     0.254   0.0% |
  Potential matrix:                          4.628     4.628   0.1% |
  Sum over cells:                            0.028     0.028   0.0% |
 LCAO to grid:                              55.714    55.714   0.8% |
 Set positions (LCAO WFS):                   1.362     0.323   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.665     0.665   0.0% |
  ST tci:                                    0.289     0.289   0.0% |
  mktci:                                     0.082     0.082   0.0% |
PWDescriptor:                                0.480     0.480   0.0% |
Redistribute:                                0.047     0.047   0.0% |
SCF-cycle:                                7192.611   305.824   4.1% |-|
 Davidson:                                6054.319  1260.845  17.0% |------|
  Apply H:                                 531.301   520.147   7.0% |--|
   HMM T:                                   11.154    11.154   0.2% |
  Subspace diag:                          1017.046     0.041   0.0% |
   calc_h_matrix:                          713.844   185.137   2.5% ||
    Apply H:                               528.706   516.283   7.0% |--|
     HMM T:                                 12.424    12.424   0.2% |
   diagonalize:                             16.339    16.339   0.2% |
   rotate_psi:                             286.823   286.823   3.9% |-|
  calc. matrices:                         2266.261  1188.964  16.0% |-----|
   Apply H:                               1077.297  1054.120  14.2% |-----|
    HMM T:                                  23.177    23.177   0.3% |
  diagonalize:                             422.261   422.261   5.7% |-|
  rotate_psi:                              556.604   556.604   7.5% |--|
 Density:                                  485.415     0.007   0.0% |
  Atomic density matrices:                   1.446     1.446   0.0% |
  Mix:                                     189.125   189.125   2.5% ||
  Multipole moments:                         0.138     0.138   0.0% |
  Pseudo density:                          294.699   294.692   4.0% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              323.934     1.887   0.0% |
  Atomic:                                   53.304    30.131   0.4% |
   XC Correction:                           23.173    23.173   0.3% |
  Calculate atomic Hamiltonians:           161.584   161.584   2.2% ||
  Communicate:                               3.251     3.251   0.0% |
  Poisson:                                   1.277     1.277   0.0% |
  XC 3D grid:                              102.631   102.631   1.4% ||
 Orthonormalize:                            23.119     0.003   0.0% |
  calc_s_matrix:                             3.933     3.933   0.1% |
  inverse-cholesky:                          0.378     0.378   0.0% |
  projections:                              12.620    12.620   0.2% |
  rotate_psi_s:                              6.185     6.185   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      36.161    36.161   0.5% |
-------------------------------------------------------------------
Total:                                              7421.582 100.0%

Memory usage: 895.18 MiB
Date: Mon Mar 27 03:57:15 2023
