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

User:   lacmarco@node057.cluster
Date:   Sun Mar 26 23:07:32 2023
Arch:   x86_64
Pid:    96533
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: -7870601.771367

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: 172.20 MiB
  Calculator: 459.91 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: 395.17 MiB
      Arrays psit_nG: 180.69 MiB
      Eigensolver: 201.77 MiB
      Projections: 1.82 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: 435
Number of bands in calculation: 348
Number of valence electrons: 573
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279649    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074481    2.198212   10.069014    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.587400    4.030055   10.888239    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.279649    3.663687   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465475   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.971898    3.297318   12.526690    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177065    1.099106   12.526690    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689984    2.930949   13.345915    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895151    0.732737   13.345915    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.382233    2.564581   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074481    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279649    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803591    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.587400    4.030055   15.803591    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465475   16.622816    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279649    3.663687   16.622816    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177065    1.099106   17.442041    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971898    3.297318   17.442041    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.895151    0.732737   18.261266    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.689984    2.930949   18.261266    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080492    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382233    2.564581   19.080492    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869314    4.396424   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.664147    6.594636   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382233    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.074481    5.861899   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766730    5.495530   12.526690    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.177065    4.762793   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664147    6.594636   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.869314    4.396424   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382233    6.228267   15.803591    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074481    5.861899   16.622816    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766730    5.495530   17.442041    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261266    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177065    4.762793   19.080492    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 23:08:56  -141.504934
iter:   2 23:09:27  -132.336912  -1.31  -1.21
iter:   3 23:09:58  -130.215795  -1.53  -1.27
iter:   4 23:10:29  -165.811583  -0.76  -1.29
iter:   5 23:11:00  -125.615895  -0.77  -1.24
iter:   6 23:11:31  -114.125644  -1.71  -1.71
iter:   7 23:12:02  -110.981755  -1.89  -1.81
iter:   8 23:12:33  -111.254385  -2.43  -1.85
iter:   9 23:13:04  -110.445514  -2.19  -1.90
iter:  10 23:13:35  -109.466131  -2.52  -1.99
iter:  11 23:14:06  -109.317510  -2.62  -2.11
iter:  12 23:14:37  -109.237228c -3.25  -2.20
iter:  13 23:15:08  -109.181378c -3.27  -2.25
iter:  14 23:15:38  -109.199320c -3.21  -2.37
iter:  15 23:16:09  -109.101961c -3.19  -2.38
iter:  16 23:16:40  -109.295023c -3.57  -2.57
iter:  17 23:17:11  -109.038011c -3.43  -2.41
iter:  18 23:17:42  -109.029791c -4.13  -2.80
iter:  19 23:18:13  -109.027855c -3.98  -2.92
iter:  20 23:18:44  -109.027659c -4.55  -3.02
iter:  21 23:19:16  -109.026980c -4.44  -3.03
iter:  22 23:19:47  -109.025419c -4.84  -3.11
iter:  23 23:20:19  -109.023316c -5.11  -3.20
iter:  24 23:20:50  -109.022450c -5.26  -3.38
iter:  25 23:21:22  -109.022231c -5.67  -3.58
iter:  26 23:21:53  -109.021993c -5.44  -3.69
iter:  27 23:22:24  -109.022445c -6.00  -3.79
iter:  28 23:22:56  -109.022001c -6.02  -3.67
iter:  29 23:23:27  -109.021904c -6.37  -3.81
iter:  30 23:23:59  -109.021874c -6.26  -3.97
iter:  31 23:24:31  -109.021871c -6.62  -4.30c
iter:  32 23:25:03  -109.021873c -7.24  -4.53c
iter:  33 23:25:34  -109.021857c -7.20  -4.61c
iter:  34 23:26:10  -109.021859c -7.55c -4.62c

Converged after 34 iterations.

Dipole moment: (-1.843206, 0.003811, -0.012786) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -180.536966
Potential:      +17.270222
External:        +0.000000
XC:             +58.254561
Entropy (-ST):   -2.173198
Local:           -2.923078
--------------------------
Free energy:   -110.108458
Extrapolated:  -109.021859

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51073    1.49087
  0   285     -0.47693    1.35239
  0   286     -0.45816    1.26768
  0   287     -0.43664    1.16520

  1   284     -0.46948    1.31936
  1   285     -0.45110    1.23458
  1   286     -0.43474    1.15594
  1   287     -0.41304    1.04868


Fermi level: -0.40329

No gap

Forces in eV/Ang:
  0 Pd    0.19150    0.14394    0.42674
  1 Pd    0.06641    0.06220    0.40041
  2 Pd    0.07716   -0.06566    0.14642
  3 Pd    0.09038    0.19213    0.11014
  4 Pd   -0.21468   -0.20285   -0.33550
  5 Pd   -0.13336    0.16662   -0.26779
  6 Pd    0.07324   -0.20712   -0.09827
  7 Pd   -0.05168    0.29242   -0.12670
  8 Pd    0.08978    0.06239   -0.13057
  9 Pd    0.05493    0.01226    0.06189
 10 Pd   -0.15345    0.06821    0.05995
 11 Pd   -0.21900    0.16420   -0.05314
 12 Pd   -0.02500    0.00635   -0.10271
 13 Au    0.23363    0.29607    0.25969
 14 Au   -0.04970    0.03749   -0.48856
 15 Pd    0.16118    0.20018   -0.24124
 16 Pd    0.29883   -0.01864    0.06449
 17 Pd    0.08357   -0.08173    0.22310
 18 Pd   -0.05243    0.10793    0.32246
 19 Pd   -0.26097    0.24076    0.28496
 20 Au   -0.32672   -0.18814    0.62105
 21 Au    0.09425    0.28289    0.58929
 22 Pd    0.19943   -0.14709   -0.15753
 23 Pd    0.01578    0.01501   -0.40786
 24 Pd   -0.00768   -0.16436    0.17350
 25 Au    0.11039   -0.09491   -0.39792
 26 Pd   -0.08650    0.02101    0.00599
 27 Au   -0.22254   -0.14751   -0.86806
 28 Pd    0.21855   -0.21364    0.11605
 29 Pd   -0.14503   -0.02636   -0.02038
 30 Au   -0.22301   -0.27556    0.19300
 31 Pd   -0.03816   -0.25476   -0.15532
 32 Pd    0.14400   -0.00871    0.02184
 33 Pd    0.06476   -0.20655    0.00741
 34 Pd    0.13194    0.06426    0.52428
 35 Pd   -0.07759    0.01052   -0.02771
 36 Pd    0.16685   -0.04687   -0.04762
 37 Pd   -0.27912   -0.09165   -0.62185

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.298799    0.014394   10.111688    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.081123    2.204432   10.109055    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.595116    4.023489   10.902881    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.801605    1.851057   10.899253    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.258180    3.643402   11.673915    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.471480    1.482136   11.680685    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.979222    3.276606   12.516863    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.171897    1.128348   12.514020    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.698961    2.937189   13.332858    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.900644    0.733963   13.352104    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.366887    2.571401   14.171135    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.565500    0.382789   14.159826    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.071981    2.198847   14.974094    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.303012    0.029607   15.010335    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787598    1.835592   15.754735    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.603518    4.050074   15.779467    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.514699    1.463610   16.629265    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.288006    3.655513   16.645126    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.171822    1.109899   17.474287    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.945801    3.321394   17.470537    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.862479    0.713923   18.323372    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.699409    2.959239   18.320196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.607343    0.351659   19.064739    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.383811    2.566082   19.039705    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.868546    4.379988   10.086364    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.675185    6.585145   10.029222    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.373582    6.230368   10.888838    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.052228    5.847147   11.620659    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.788585    5.474166   12.538295    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.470314    5.126525   13.343877    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.154764    4.735236   14.184440    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660331    6.569160   14.968833    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.883714    4.395553   14.986549    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.388708    6.207612   15.804331    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087676    5.868324   16.675244    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.758971    5.496582   17.439270    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.501501    5.124474   18.256504    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149153    4.753627   19.018307    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 23:27:24  -114.706122  -1.39
iter:   2 23:28:13  -137.725165  -1.33  -1.84
iter:   3 23:29:01  -112.244027  -1.83  -1.51
iter:   4 23:29:49  -109.926487  -2.31  -2.01
iter:   5 23:30:37  -109.708471  -2.75  -2.29
iter:   6 23:31:24  -109.650426c -3.07  -2.34
iter:   7 23:32:13  -109.359617  -3.35  -2.38
iter:   8 23:33:00  -109.339246  -3.55  -2.75
iter:   9 23:33:48  -109.335014c -3.98  -2.87
iter:  10 23:34:36  -109.331397c -4.52  -2.96
iter:  11 23:35:24  -109.328652c -4.80  -3.02
iter:  12 23:36:11  -109.332833c -4.41  -3.10
iter:  13 23:36:59  -109.327468c -4.79  -3.11
iter:  14 23:37:48  -109.327486c -5.27  -3.36
iter:  15 23:38:35  -109.326041c -5.10  -3.44
iter:  16 23:39:23  -109.325677c -5.15  -3.65
iter:  17 23:40:11  -109.325631c -5.81  -3.75
iter:  18 23:41:00  -109.325558c -6.10  -3.81
iter:  19 23:41:48  -109.325870c -6.12  -3.86
iter:  20 23:42:36  -109.325436c -6.27  -3.75
iter:  21 23:43:23  -109.325335c -6.48  -3.97
iter:  22 23:44:12  -109.325283c -6.73  -4.12c
iter:  23 23:45:00  -109.325280c -6.81  -4.20c
iter:  24 23:45:48  -109.325295c -6.99  -4.25c
iter:  25 23:46:36  -109.325334c -7.05  -4.36c
iter:  26 23:47:23  -109.325334c -7.14  -4.33c
iter:  27 23:48:12  -109.325353c -7.31  -4.37c
iter:  28 23:49:00  -109.325359c -7.50c -4.69c

Converged after 28 iterations.

Dipole moment: (-3.772260, -1.973686, 0.215576) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -186.616951
Potential:      +22.371810
External:        +0.000000
XC:             +58.917803
Entropy (-ST):   -2.167774
Local:           -2.914134
--------------------------
Free energy:   -110.409246
Extrapolated:  -109.325359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.51917    1.47473
  0   285     -0.49127    1.35980
  0   286     -0.47353    1.28025
  0   287     -0.45156    1.17623

  1   284     -0.48120    1.31518
  1   285     -0.46284    1.23026
  1   286     -0.44521    1.14530
  1   287     -0.41916    1.01609


Fermi level: -0.41594

No gap

Forces in eV/Ang:
  0 Pd    0.19338    0.17218    0.11530
  1 Pd    0.07404    0.04422    0.16464
  2 Pd    0.03849    0.03055   -0.02384
  3 Pd    0.05522    0.02593    0.03892
  4 Pd   -0.11383   -0.01835   -0.16094
  5 Pd   -0.08211    0.03142   -0.14737
  6 Pd   -0.03915    0.08715    0.09090
  7 Pd   -0.06491   -0.04646    0.10589
  8 Pd    0.05683    0.02790   -0.08696
  9 Pd   -0.11084   -0.09498   -0.16871
 10 Pd   -0.10172   -0.03735   -0.01986
 11 Pd    0.17129   -0.10886   -0.07227
 12 Pd    0.04184    0.01340    0.03419
 13 Au   -0.12065   -0.16931   -0.15566
 14 Au   -0.00557    0.04017    0.37327
 15 Pd    0.02292   -0.05394    0.05360
 16 Pd   -0.11628    0.02225   -0.00409
 17 Pd    0.03756   -0.08531   -0.08094
 18 Pd    0.13031    0.03176    0.25300
 19 Pd    0.11579   -0.08175    0.12884
 20 Au   -0.01286    0.09176    0.14585
 21 Au   -0.15261   -0.02376    0.09250
 22 Pd    0.02939    0.03183   -0.13539
 23 Pd    0.00831   -0.03369   -0.13318
 24 Pd    0.10386   -0.08392    0.07181
 25 Au    0.10133   -0.08250   -0.13261
 26 Pd   -0.12637    0.02459   -0.01335
 27 Au   -0.17824   -0.12847   -0.01187
 28 Pd   -0.10729    0.04849   -0.07296
 29 Pd    0.07393    0.02785   -0.08391
 30 Au    0.13534    0.13547   -0.14307
 31 Pd    0.08071    0.04342    0.09085
 32 Pd   -0.10015    0.02570    0.01590
 33 Pd   -0.00613    0.10778    0.02602
 34 Pd    0.16866    0.08403    0.10756
 35 Pd   -0.00402   -0.05965   -0.00700
 36 Pd   -0.00561    0.01437   -0.04968
 37 Pd   -0.18439   -0.05472   -0.20234

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.323889    0.036115   10.133931    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.090569    2.210598   10.135948    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.601020    4.025217   10.903750    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.809601    1.858300   10.905972    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.241035    3.636717   11.648929    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.459614    1.489371   11.658724    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.976752    3.281076   12.524269    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.163769    1.130207   12.522364    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.707116    2.941619   13.320539    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.890100    0.724117   13.335549    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352460    2.569007   14.170413    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578670    0.375002   14.150878    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.075861    2.200424   14.975348    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.295586    0.018446   14.999781    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.785845    1.840751   15.783168    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609718    4.048985   15.779563    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.509259    1.465549   16.630332    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.293961    3.644509   16.641691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.184501    1.115802   17.508790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.952072    3.318283   17.490921    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.853493    0.719328   18.353402    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.685325    2.963296   18.343795    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.615126    0.351627   19.046626    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385065    2.562837   19.015994    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.879446    4.367206   10.098067    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.688567    6.574133   10.005803    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358086    6.233481   10.887554    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.028028    5.830005   11.599165    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.782232    5.474360   12.533217    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.474820    5.128881   13.334451    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164004    4.743266   14.173676    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.668051    6.567856   14.974905    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.876386    4.398091   14.988755    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.389563    6.214296   15.807279    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.108742    5.878786   16.698935    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.756734    5.490464   17.437878    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.504791    5.124914   18.250095    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.122979    4.745655   18.982231    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 23:50:14  -110.568138  -1.96
iter:   2 23:51:01  -111.022955  -2.15  -2.16
iter:   3 23:51:49  -111.400982  -2.54  -2.18
iter:   4 23:52:36  -109.463911  -3.12  -2.07
iter:   5 23:53:24  -109.440570  -3.83  -2.84
iter:   6 23:54:11  -109.431468c -4.17  -2.93
iter:   7 23:54:58  -109.427006c -4.31  -3.03
iter:   8 23:55:46  -109.425602c -4.46  -3.16
iter:   9 23:56:33  -109.424879c -4.83  -3.28
iter:  10 23:57:21  -109.427104c -5.11  -3.38
iter:  11 23:58:07  -109.426380c -5.22  -3.33
iter:  12 23:58:55  -109.424088c -5.27  -3.39
iter:  13 23:59:43  -109.424167c -5.52  -3.68
iter:  14 00:00:30  -109.424057c -5.85  -3.79
iter:  15 00:01:18  -109.423899c -6.13  -3.92
iter:  16 00:02:05  -109.423847c -6.02  -4.01c
iter:  17 00:02:53  -109.424018c -6.30  -4.04c
iter:  18 00:03:40  -109.423694c -6.56  -3.88
iter:  19 00:04:28  -109.423675c -6.88  -4.26c
iter:  20 00:05:15  -109.423649c -6.84  -4.34c
iter:  21 00:06:03  -109.423634c -7.07  -4.47c
iter:  22 00:06:50  -109.423647c -7.52c -4.59c

Converged after 22 iterations.

Dipole moment: (-4.850928, -2.256863, 0.247737) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -187.832458
Potential:      +23.283337
External:        +0.000000
XC:             +59.112331
Entropy (-ST):   -2.152998
Local:           -2.910357
--------------------------
Free energy:   -110.500146
Extrapolated:  -109.423647

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.52791    1.47237
  0   285     -0.50038    1.35877
  0   286     -0.48122    1.27262
  0   287     -0.46323    1.18747

  1   284     -0.48804    1.30385
  1   285     -0.46998    1.21984
  1   286     -0.45594    1.15209
  1   287     -0.42280    0.98759


Fermi level: -0.42529

No gap

Forces in eV/Ang:
  0 Pd    0.13082    0.11434    0.04687
  1 Pd    0.08186    0.02511    0.08217
  2 Pd   -0.00428    0.04740   -0.08729
  3 Pd    0.00313   -0.02512   -0.00161
  4 Pd   -0.05217   -0.01590   -0.05849
  5 Pd   -0.01110   -0.06078   -0.08430
  6 Pd   -0.02932    0.05625    0.11704
  7 Pd   -0.05805   -0.06982    0.12491
  8 Pd   -0.05259   -0.03854    0.09311
  9 Pd   -0.02479    0.01788    0.01713
 10 Pd    0.03001    0.00402   -0.03367
 11 Pd   -0.00824    0.00750   -0.02960
 12 Pd   -0.00656   -0.04380    0.06323
 13 Au   -0.00422   -0.02920    0.00027
 14 Au    0.02011   -0.00715    0.09295
 15 Pd   -0.02544   -0.05564    0.04870
 16 Pd   -0.05212   -0.01037   -0.07297
 17 Pd    0.05020   -0.02679   -0.25945
 18 Pd    0.06384   -0.02997    0.04917
 19 Pd    0.07419   -0.05935    0.07014
 20 Au    0.03703    0.03048    0.11478
 21 Au   -0.06610   -0.00922    0.06683
 22 Pd   -0.01856    0.06060   -0.04943
 23 Pd   -0.04498   -0.02632   -0.01590
 24 Pd    0.08441   -0.00052    0.02627
 25 Au    0.04647   -0.04277   -0.08199
 26 Pd   -0.05932    0.02813   -0.05210
 27 Au   -0.08982   -0.06338   -0.03438
 28 Pd   -0.08699    0.07280   -0.05494
 29 Pd    0.07022    0.02750   -0.00145
 30 Au   -0.00414    0.02727   -0.04008
 31 Pd    0.01496    0.07248    0.06078
 32 Pd   -0.01534   -0.01677    0.03015
 33 Pd    0.02799    0.04075   -0.02570
 34 Pd    0.10715    0.06062   -0.05799
 35 Pd    0.06489   -0.03925    0.01317
 36 Pd   -0.09857    0.00667   -0.05657
 37 Pd   -0.09195   -0.02948   -0.01539

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.356700    0.064412   10.155722    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.107811    2.217780   10.164727    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.603809    4.032330   10.892669    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.814559    1.859919   10.909920    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.223228    3.628959   11.625363    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.451284    1.485242   11.633347    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.972174    3.288915   12.543947    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.150886    1.124025   12.543275    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.703657    2.938394   13.327906    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.882598    0.722864   13.331991    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349058    2.569469   14.165739    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.580196    0.374934   14.141961    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.076176    2.194503   14.984206    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.294754    0.013031   14.998649    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787548    1.842295   15.803109    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.610464    4.042570   15.783992    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.502790    1.464552   16.620487    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.305138    3.634799   16.603578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.198869    1.115068   17.534765    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962720    3.310965   17.513698    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.851271    0.723875   18.391217    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.670548    2.967134   18.371224    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.618060    0.358990   19.029545    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378945    2.557661   18.998534    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.896757    4.359714   10.109139    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.702624    6.561824    9.978538    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.341486    6.239328   10.879166    ( 0.0000,  0.0000,  0.0000)
  27 Au     8.001440    5.811334   11.574067    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.769073    5.482842   12.524184    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.485575    5.133721   13.330026    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.164456    4.747332   14.165483    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.673085    6.575146   14.984751    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.872783    4.396494   14.994538    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.394989    6.220712   15.804698    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.135520    5.893195   16.706603    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.764696    5.482062   17.438950    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493263    5.125527   18.238208    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.094530    4.736683   18.956990    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 00:08:02  -109.783993  -1.97
iter:   2 00:08:50  -110.368533  -2.62  -2.45
iter:   3 00:09:37  -110.056459  -2.88  -2.23
iter:   4 00:10:25  -109.498884  -3.51  -2.33
iter:   5 00:11:12  -109.492967  -3.95  -2.94
iter:   6 00:12:00  -109.488453c -4.07  -3.02
iter:   7 00:12:51  -109.487212c -4.35  -3.13
iter:   8 00:13:43  -109.485058c -4.71  -3.25
iter:   9 00:14:32  -109.486299c -4.84  -3.37
iter:  10 00:15:21  -109.486711c -5.04  -3.38
iter:  11 00:16:09  -109.483262c -5.20  -3.33
iter:  12 00:16:57  -109.483262c -5.63  -3.72
iter:  13 00:17:47  -109.483188c -5.76  -3.79
iter:  14 00:18:35  -109.483105c -5.77  -3.95
iter:  15 00:19:24  -109.483009c -6.26  -4.08c
iter:  16 00:20:12  -109.483151c -6.54  -4.12c
iter:  17 00:21:02  -109.482974c -6.57  -3.99
iter:  18 00:21:50  -109.482946c -6.79  -4.19c
iter:  19 00:22:38  -109.482998c -6.97  -4.27c
iter:  20 00:23:28  -109.483011c -7.04  -4.34c
iter:  21 00:24:15  -109.483028c -7.12  -4.44c
iter:  22 00:25:04  -109.483026c -7.32  -4.59c
iter:  23 00:25:53  -109.483011c -7.68c -4.79c

Converged after 23 iterations.

Dipole moment: (-5.581824, -2.999104, 0.333831) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.416418
Potential:      +24.533713
External:        +0.000000
XC:             +59.361100
Entropy (-ST):   -2.133385
Local:           -2.894713
--------------------------
Free energy:   -110.549704
Extrapolated:  -109.483011

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54254    1.48005
  0   285     -0.51500    1.36736
  0   286     -0.49296    1.26844
  0   287     -0.47990    1.20686

  1   284     -0.49894    1.29595
  1   285     -0.47921    1.20355
  1   286     -0.47091    1.16346
  1   287     -0.43228    0.97179


Fermi level: -0.43793

No gap

Forces in eV/Ang:
  0 Pd    0.05321    0.03539   -0.01900
  1 Pd    0.06837    0.00609    0.03736
  2 Pd   -0.03729   -0.00714   -0.01470
  3 Pd   -0.02649   -0.02573    0.00894
  4 Pd   -0.00070   -0.03391    0.01801
  5 Pd    0.01356   -0.04580    0.01010
  6 Pd   -0.01055    0.00731    0.07201
  7 Pd    0.00183   -0.03411    0.05457
  8 Pd   -0.03213    0.03233    0.04412
  9 Pd   -0.01981    0.03089    0.05900
 10 Pd    0.02271   -0.00359   -0.07834
 11 Pd   -0.03391    0.03534   -0.02989
 12 Pd    0.02170   -0.03347    0.04645
 13 Au   -0.00088   -0.00401    0.04699
 14 Au   -0.00900   -0.03449    0.01063
 15 Pd   -0.01806   -0.00867    0.00031
 16 Pd    0.02063    0.01084   -0.05318
 17 Pd    0.01701    0.02251   -0.05874
 18 Pd    0.00739   -0.00732   -0.03559
 19 Pd   -0.02494    0.00249    0.01612
 20 Au    0.05124   -0.00563    0.05852
 21 Au    0.01516   -0.01532    0.04504
 22 Pd   -0.02974    0.01095    0.01571
 23 Pd   -0.04370    0.01936   -0.02450
 24 Pd    0.02530    0.05454   -0.00803
 25 Au    0.00033    0.03324   -0.01337
 26 Pd    0.00657    0.01584   -0.04761
 27 Au   -0.00178   -0.00687   -0.02384
 28 Pd    0.01144    0.03552    0.01265
 29 Pd   -0.06283   -0.00317    0.02142
 30 Au    0.00028    0.01673   -0.03728
 31 Pd    0.00784   -0.00109    0.02731
 32 Pd    0.02619   -0.00841    0.03049
 33 Pd    0.00463   -0.01752   -0.01334
 34 Pd   -0.00659   -0.02159   -0.06647
 35 Pd    0.06571    0.00220    0.03479
 36 Pd   -0.04942   -0.03209   -0.05783
 37 Pd   -0.03439   -0.01037   -0.00999

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.372349    0.076596   10.160159    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.120553    2.220611   10.178052    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.600453    4.032797   10.889233    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.813220    1.858053   10.912693    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.217735    3.622438   11.620123    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.449878    1.479944   11.627293    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.969767    3.291707   12.557198    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.147865    1.119085   12.554660    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.700312    2.942635   13.332740    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.877348    0.725074   13.336376    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.349188    2.568738   14.155045    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.578119    0.378224   14.135445    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079539    2.189600   14.991616    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293429    0.010040   15.002834    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.786410    1.838977   15.811785    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.609265    4.040338   15.784705    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.503597    1.466050   16.612419    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.309941    3.634441   16.589725    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.203954    1.114937   17.539601    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.962157    3.309698   17.522410    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.855971    0.724666   18.409126    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.668032    2.966459   18.384836    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.615978    0.361497   19.026093    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.372677    2.558801   18.989081    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.904297    4.363455   10.111652    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.706902    6.562406    9.968994    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.337363    6.242711   10.871666    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.993369    5.804938   11.563766    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.767525    5.488640   12.523612    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.480010    5.134432   13.330605    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.165921    4.751245   14.157913    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.676018    6.575917   14.990624    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.874433    4.395566   14.999617    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.396560    6.220490   15.803060    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142082    5.894321   16.703084    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.773867    5.480103   17.443284    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.485755    5.121643   18.228092    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.081758    4.732757   18.946250    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 00:27:06  -109.589211  -2.67
iter:   2 00:27:54  -111.086827  -2.94  -2.73
iter:   3 00:28:43  -109.510806  -3.23  -2.10
iter:   4 00:29:32  -109.508094  -4.13  -3.09
iter:   5 00:30:20  -109.500289c -4.67  -3.15
iter:   6 00:31:09  -109.499445c -4.91  -3.35
iter:   7 00:31:57  -109.498779c -5.03  -3.46
iter:   8 00:32:45  -109.498594c -5.25  -3.59
iter:   9 00:33:33  -109.498438c -5.63  -3.73
iter:  10 00:34:22  -109.502362c -5.36  -3.80
iter:  11 00:35:11  -109.497918c -5.68  -3.37
iter:  12 00:35:59  -109.497981c -6.21  -4.00
iter:  13 00:36:48  -109.497902c -6.49  -4.11c
iter:  14 00:37:36  -109.497866c -6.58  -4.21c
iter:  15 00:38:24  -109.497832c -6.72  -4.37c
iter:  16 00:39:12  -109.497854c -6.81  -4.51c
iter:  17 00:40:01  -109.497789c -7.26  -4.34c
iter:  18 00:40:50  -109.497832c -7.43c -4.53c

Converged after 18 iterations.

Dipole moment: (-5.958006, -3.341495, 0.375004) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -189.033589
Potential:      +24.150444
External:        +0.000000
XC:             +59.335572
Entropy (-ST):   -2.126788
Local:           -2.886865
--------------------------
Free energy:   -110.561226
Extrapolated:  -109.497832

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54601    1.47848
  0   285     -0.52100    1.37652
  0   286     -0.49680    1.26828
  0   287     -0.48477    1.21157

  1   284     -0.50262    1.29506
  1   285     -0.48150    1.19590
  1   286     -0.47554    1.16712
  1   287     -0.43573    0.96966


Fermi level: -0.44180

No gap

Forces in eV/Ang:
  0 Pd   -0.00001    0.01645   -0.02784
  1 Pd    0.04136    0.02434    0.02080
  2 Pd   -0.01868   -0.01544    0.01042
  3 Pd   -0.00684    0.00247    0.02635
  4 Pd    0.00553   -0.01451    0.02121
  5 Pd    0.00070   -0.02093    0.01255
  6 Pd    0.00949   -0.00003    0.01467
  7 Pd    0.01914   -0.01250    0.01192
  8 Pd   -0.02792    0.01163    0.01015
  9 Pd    0.01151    0.01774    0.02753
 10 Pd    0.02520    0.00910   -0.04209
 11 Pd   -0.03901    0.01622   -0.02708
 12 Pd   -0.00801   -0.00233    0.03007
 13 Au    0.00863    0.01104    0.03013
 14 Au    0.00638   -0.01281    0.01129
 15 Pd   -0.00622   -0.02721   -0.00787
 16 Pd    0.02020    0.01059   -0.02834
 17 Pd   -0.00207    0.01104   -0.03404
 18 Pd   -0.00126   -0.00868   -0.04062
 19 Pd   -0.01201    0.01349    0.00616
 20 Au    0.01797    0.00266    0.01631
 21 Au   -0.00158   -0.01254    0.00674
 22 Pd   -0.00410   -0.01900    0.00316
 23 Pd   -0.01912    0.01084   -0.02869
 24 Pd    0.00099    0.03880    0.00182
 25 Au    0.01610    0.02413    0.02075
 26 Pd    0.00631   -0.01112   -0.01271
 27 Au    0.02345    0.00369   -0.02776
 28 Pd    0.00769    0.01252    0.01403
 29 Pd   -0.02553    0.00257   -0.01048
 30 Au   -0.03174   -0.00358   -0.02428
 31 Pd   -0.01156   -0.01296    0.03500
 32 Pd    0.02138   -0.00656    0.03800
 33 Pd    0.01274   -0.01744   -0.01898
 34 Pd   -0.02742   -0.02716   -0.03654
 35 Pd    0.01387    0.00717    0.02032
 36 Pd   -0.01279   -0.02854   -0.03816
 37 Pd   -0.00653    0.00646   -0.00147

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.380028    0.085386   10.159092    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.132141    2.225882   10.187894    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.596962    4.031051   10.889210    ( 0.0000,  0.0000,  0.0000)
   3 Pd     1.812400    1.858174   10.918107    ( 0.0000,  0.0000,  0.0000)
   4 Pd     6.215250    3.617684   11.619512    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.448546    1.475214   11.625152    ( 0.0000,  0.0000,  0.0000)
   6 Pd     8.970019    3.293503   12.565009    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.148867    1.115101   12.561626    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.695319    2.945869   13.335347    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.876339    0.727692   13.340516    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.352131    2.569650   14.144915    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.572829    0.380917   14.128320    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.079689    2.187608   14.999130    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.293413    0.009333   15.007560    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787045    1.836361   15.819823    ( 0.0000,  0.0000,  0.0000)
  15 Pd     3.608188    4.034832   15.784242    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.505871    1.468285   16.605161    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.311852    3.634967   16.578172    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.206903    1.113815   17.537918    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.961381    3.310524   17.528021    ( 0.0000,  0.0000,  0.0000)
  20 Au     0.859929    0.726176   18.419945    ( 0.0000,  0.0000,  0.0000)
  21 Au     2.665260    2.964343   18.392023    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.615097    0.359834   19.023747    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.367624    2.560369   18.979894    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.908265    4.369607   10.113747    ( 0.0000,  0.0000,  0.0000)
  25 Au    11.712077    6.565165    9.967047    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.335403    6.242467   10.866958    ( 0.0000,  0.0000,  0.0000)
  27 Au     7.992004    5.801758   11.555026    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766942    5.493018   12.524711    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.475293    5.135443   13.328327    ( 0.0000,  0.0000,  0.0000)
  30 Au     7.162524    4.753072   14.150417    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675971    6.574707   14.998898    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.877345    4.394411   15.007404    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.399182    6.218777   15.799739    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.142271    5.891706   16.697644    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.779098    5.479812   17.447740    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.481023    5.116160   18.218212    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.074174    4.731736   18.939961    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974163    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961005   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968731   140     0.2126

  Lengths:   8.974163   7.508323  29.968731
  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 00:42:04  -109.542713  -2.87
iter:   2 00:42:54  -109.613656  -3.46  -2.88
iter:   3 00:43:44  -109.623039c -3.75  -2.68
iter:   4 00:44:33  -109.507411c -4.17  -2.64
iter:   5 00:45:23  -109.505159c -4.93  -3.30
iter:   6 00:46:12  -109.504604c -5.14  -3.45
iter:   7 00:47:02  -109.504330c -5.24  -3.57
iter:   8 00:47:52  -109.504360c -5.49  -3.73
iter:   9 00:48:41  -109.504590c -5.81  -3.85
iter:  10 00:49:32  -109.504178c -5.93  -3.74
iter:  11 00:50:21  -109.504085c -6.15  -4.03c
iter:  12 00:51:10  -109.503994c -6.32  -4.17c
iter:  13 00:51:59  -109.503968c -6.69  -4.30c
iter:  14 00:52:49  -109.503919c -6.77  -4.41c
iter:  15 00:53:38  -109.503924c -7.02  -4.53c
iter:  16 00:54:27  -109.503902c -7.33  -4.56c
iter:  17 00:55:15  -109.503930c -7.55c -4.50c

Converged after 17 iterations.

Dipole moment: (-6.204878, -3.683258, 0.414320) |e|*Ang

Energy contributions relative to reference atoms: (reference = -7870601.771367)

Kinetic:       -188.634396
Potential:      +23.818072
External:        +0.000000
XC:             +59.259870
Entropy (-ST):   -2.123943
Local:           -2.885505
--------------------------
Free energy:   -110.565901
Extrapolated:  -109.503930

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   284     -0.54728    1.47759
  0   285     -0.52413    1.38344
  0   286     -0.49839    1.26862
  0   287     -0.48643    1.21231

  1   284     -0.50400    1.29444
  1   285     -0.48185    1.19032
  1   286     -0.47735    1.16855
  1   287     -0.43730    0.96998


Fermi level: -0.44331

No gap

Forces in eV/Ang:
  0 Pd   -0.00963    0.00851   -0.01654
  1 Pd   -0.00009    0.01561   -0.00037
  2 Pd    0.00291   -0.01024    0.01620
  3 Pd    0.01429    0.01502    0.01696
  4 Pd    0.01021    0.00227    0.00680
  5 Pd    0.00163    0.00107    0.01329
  6 Pd    0.00926    0.00899    0.00578
  7 Pd    0.02022    0.00454   -0.02605
  8 Pd    0.00091    0.00091    0.01169
  9 Pd    0.00948    0.00467    0.02982
 10 Pd   -0.00952   -0.00523   -0.00425
 11 Pd   -0.00217    0.00553   -0.00023
 12 Pd    0.00647    0.01492   -0.00656
 13 Au   -0.00587   -0.00137   -0.01038
 14 Au   -0.00369   -0.01243   -0.00927
 15 Pd    0.00954   -0.01098   -0.02682
 16 Pd    0.00627   -0.00719   -0.00838
 17 Pd   -0.00836    0.00287    0.01368
 18 Pd   -0.00880   -0.00144   -0.01183
 19 Pd   -0.01044    0.01032    0.00138
 20 Au   -0.01357   -0.00456   -0.00339
 21 Au   -0.00655   -0.00459   -0.00429
 22 Pd    0.01297   -0.02019   -0.00979
 23 Pd    0.00611   -0.00405   -0.02251
 24 Pd   -0.00043    0.01961   -0.00318
 25 Au   -0.00298    0.01237    0.02874
 26 Pd    0.01902   -0.02924    0.00778
 27 Au    0.01493    0.01297   -0.00616
 28 Pd    0.00293   -0.00563    0.02776
 29 Pd   -0.01259    0.00365   -0.00260
 30 Au    0.00089    0.00295   -0.02076
 31 Pd    0.00232   -0.01631    0.00567
 32 Pd   -0.01152   -0.00533    0.00625
 33 Pd   -0.00197   -0.00537   -0.01893
 34 Pd   -0.02458   -0.01719   -0.01135
 35 Pd   -0.02580    0.01157    0.01895
 36 Pd    0.01090   -0.00808   -0.01491
 37 Pd    0.00745    0.01013    0.00120

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    23.440    23.439   0.4% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     99.198    99.198   1.5% ||
Hamiltonian:                                13.429     0.083   0.0% |
 Atomic:                                     2.181     1.302   0.0% |
  XC Correction:                             0.879     0.879   0.0% |
 Calculate atomic Hamiltonians:              7.082     7.082   0.1% |
 Communicate:                                0.133     0.133   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.894     3.894   0.1% |
LCAO initialization:                        43.367     0.372   0.0% |
 LCAO eigensolver:                           3.787     0.001   0.0% |
  Calculate projections:                     0.019     0.019   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.004     0.004   0.0% |
  Orbital Layouts:                           0.223     0.223   0.0% |
  Potential matrix:                          3.484     3.484   0.1% |
  Sum over cells:                            0.034     0.034   0.0% |
 LCAO to grid:                              38.236    38.236   0.6% |
 Set positions (LCAO WFS):                   0.972     0.210   0.0% |
  Basic WFS set positions:                   0.001     0.001   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.499     0.499   0.0% |
  ST tci:                                    0.206     0.206   0.0% |
  mktci:                                     0.056     0.056   0.0% |
PWDescriptor:                                0.360     0.360   0.0% |
Redistribute:                                0.046     0.046   0.0% |
SCF-cycle:                                6271.075   115.155   1.8% ||
 Davidson:                                5336.775  1030.068  15.9% |-----|
  Apply H:                                 546.387   532.820   8.2% |--|
   HMM T:                                   13.567    13.567   0.2% |
  Subspace diag:                           916.103     0.049   0.0% |
   calc_h_matrix:                          675.857   129.948   2.0% ||
    Apply H:                               545.908   531.043   8.2% |--|
     HMM T:                                 14.866    14.866   0.2% |
   diagonalize:                             16.516    16.516   0.3% |
   rotate_psi:                             223.681   223.681   3.5% ||
  calc. matrices:                         1872.344   789.930  12.2% |----|
   Apply H:                               1082.414  1055.495  16.3% |------|
    HMM T:                                  26.919    26.919   0.4% |
  diagonalize:                             573.262   573.262   8.8% |---|
  rotate_psi:                              398.611   398.611   6.2% |-|
 Density:                                  498.957     0.009   0.0% |
  Atomic density matrices:                   2.103     2.103   0.0% |
  Mix:                                     208.433   208.433   3.2% ||
  Multipole moments:                         0.099     0.099   0.0% |
  Pseudo density:                          288.313   288.304   4.4% |-|
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              300.914     1.955   0.0% |
  Atomic:                                   46.139    25.685   0.4% |
   XC Correction:                           20.455    20.455   0.3% |
  Calculate atomic Hamiltonians:           159.777   159.777   2.5% ||
  Communicate:                               2.773     2.773   0.0% |
  Poisson:                                   1.124     1.124   0.0% |
  XC 3D grid:                               89.145    89.145   1.4% ||
 Orthonormalize:                            19.273     0.004   0.0% |
  calc_s_matrix:                             2.566     2.566   0.0% |
  inverse-cholesky:                          0.390     0.390   0.0% |
  projections:                              11.291    11.291   0.2% |
  rotate_psi_s:                              5.022     5.022   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.552    29.552   0.5% |
-------------------------------------------------------------------
Total:                                              6480.468 100.0%

Memory usage: 898.89 MiB
Date: Mon Mar 27 00:55:33 2023
