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

User:   lacmarco@node058.cluster
Date:   Mon Mar 27 07:14:32 2023
Arch:   x86_64
Pid:    91326
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: -8007837.612181

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: 173.69 MiB
  Calculator: 471.47 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: 406.74 MiB
      Arrays psit_nG: 185.88 MiB
      Eigensolver: 208.04 MiB
      Projections: 1.92 MiB
      Projectors: 2.73 MiB
      PW-descriptor: 8.18 MiB

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

Number of atoms: 39
Number of atomic orbitals: 447
Number of bands in calculation: 358
Number of valence electrons: 589
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     6.279648    0.000000   10.069014    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.074480    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 Au     1.792567    1.831843   10.888239    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.279648    3.663686   11.707464    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.484816    1.465474   11.707464    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.971897    3.297318   12.526689    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.177064    1.099106   12.526689    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.689983    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     5.382232    2.564580   14.165140    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587400    0.366369   14.165140    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.074480    2.198212   14.984365    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.279648    0.000000   14.984365    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.792567    1.831843   15.803590    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.587400    4.030055   15.803590    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.484816    1.465474   16.622815    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.279648    3.663686   16.622815    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.177064    1.099106   17.442040    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.971897    3.297318   17.442040    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.895151    0.732737   18.261265    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689983    2.930949   18.261265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.587400    0.366369   19.080491    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.382232    2.564580   19.080491    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.869313    4.396423   10.069014    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.664145    6.594635   10.069014    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.382232    6.228267   10.888239    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.074480    5.861898   11.707464    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.766729    5.495529   12.526689    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484816    5.129161   13.345915    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.177064    4.762792   14.165140    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664145    6.594635   14.984365    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.869313    4.396423   14.984365    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.382232    6.228267   15.803590    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.074480    5.861898   16.622815    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.766729    5.495529   17.442040    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.484816    5.129161   18.261265    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.177064    4.762792   19.080491    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.971897    6.961004   19.080491    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:16:55  -144.535921
iter:   2 07:17:43  -136.937275  -1.34  -1.21
iter:   3 07:18:20  -152.368203  -1.42  -1.26
iter:   4 07:18:58  -131.884011  -1.41  -1.20
iter:   5 07:19:36  -123.703897  -0.62  -1.32
iter:   6 07:20:14  -117.373197  -1.58  -1.68
iter:   7 07:20:52  -114.922341  -2.20  -1.81
iter:   8 07:21:30  -116.287386  -1.97  -1.83
iter:   9 07:22:08  -113.395733  -2.44  -1.83
iter:  10 07:22:46  -112.311986  -2.31  -1.93
iter:  11 07:23:23  -112.210292  -2.34  -2.01
iter:  12 07:24:02  -112.011274  -2.98  -2.15
iter:  13 07:24:41  -112.060849c -3.29  -2.25
iter:  14 07:25:19  -112.663163  -3.03  -2.28
iter:  15 07:25:56  -111.979278  -3.25  -2.19
iter:  16 07:26:34  -111.817085  -3.41  -2.37
iter:  17 07:27:12  -111.748058c -3.72  -2.62
iter:  18 07:27:51  -111.732926c -3.99  -2.81
iter:  19 07:28:28  -111.731442c -4.00  -3.01
iter:  20 07:29:06  -111.727159c -4.55  -3.23
iter:  21 07:29:44  -111.727047c -5.06  -3.29
iter:  22 07:30:22  -111.726946c -5.51  -3.40
iter:  23 07:30:59  -111.726584c -5.51  -3.47
iter:  24 07:31:38  -111.727795c -5.64  -3.50
iter:  25 07:32:16  -111.726766c -5.99  -3.58
iter:  26 07:32:53  -111.727791c -6.05  -3.70
iter:  27 07:33:31  -111.726774c -6.25  -3.73
iter:  28 07:34:09  -111.726810c -6.10  -3.87
iter:  29 07:34:47  -111.726888c -6.62  -4.16c
iter:  30 07:35:25  -111.726637c -6.90  -4.29c
iter:  31 07:36:03  -111.726824c -7.07  -4.24c
iter:  32 07:36:41  -111.726773c -7.25  -4.39c
iter:  33 07:37:19  -111.726801c -7.30  -4.45c
iter:  34 07:37:56  -111.726817c -7.40  -4.54c
iter:  35 07:38:35  -111.726932c -7.73c -4.67c

Converged after 35 iterations.

Dipole moment: (0.257526, -0.037666, 0.011948) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -178.805012
Potential:      +12.082252
External:        +0.000000
XC:             +59.165779
Entropy (-ST):   -2.245621
Local:           -3.047140
--------------------------
Free energy:   -112.849742
Extrapolated:  -111.726932

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.38563    1.47892
  0   293     -0.37055    1.41876
  0   294     -0.31874    1.18499
  0   295     -0.30136    1.09986

  1   292     -0.35694    1.36106
  1   293     -0.33605    1.26704
  1   294     -0.31215    1.15297
  1   295     -0.30569    1.12125


Fermi level: -0.28132

No gap

Forces in eV/Ang:
  0 Pd    0.25678    0.04508    0.60416
  1 Pd    0.01648   -0.16250    0.19123
  2 Pd   -0.02111    0.17515    0.03517
  3 Au    0.25723   -0.17580   -0.50984
  4 Au   -0.28794    0.04217   -0.67616
  5 Pd   -0.01280   -0.15187   -0.19181
  6 Au   -0.11668    0.04282   -0.12779
  7 Pd   -0.11076   -0.21936   -0.17729
  8 Pd    0.35042   -0.06516   -0.17632
  9 Pd   -0.00230   -0.35273    0.09947
 10 Pd    0.00912   -0.01167    0.08955
 11 Pd   -0.03360   -0.09224   -0.07669
 12 Pd   -0.25350   -0.08825    0.11762
 13 Au   -0.08135    0.25283   -0.06168
 14 Au   -0.08569   -0.41207    0.10035
 15 Au    0.35364    0.17154    0.08274
 16 Pd    0.14524   -0.08562    0.19486
 17 Pd    0.22043   -0.02631    0.11601
 18 Pd    0.16080    0.16961    0.41515
 19 Pd   -0.14472    0.02397    0.49026
 20 Pd   -0.01617   -0.07898    0.10486
 21 Pd   -0.00682   -0.06592    0.19897
 22 Pd    0.04824   -0.00013   -0.10380
 23 Pd    0.02813   -0.02115   -0.26013
 24 Pd    0.03020    0.22274    0.06456
 25 Pd   -0.15350   -0.12752    0.08941
 26 Pd   -0.03346    0.07710    0.03163
 27 Pd   -0.13403    0.17643   -0.45309
 28 Pd    0.24398    0.12961   -0.25860
 29 Pd   -0.00384    0.13170   -0.05654
 30 Pd   -0.30874    0.10518    0.26739
 31 Pd    0.11402    0.16179   -0.02590
 32 Au   -0.16814    0.12655    0.10145
 33 Pd    0.13165   -0.03151    0.01750
 34 Pd   -0.07459   -0.00159    0.36938
 35 Pd   -0.01315    0.18189    0.48618
 36 Pd    0.08236   -0.00455    0.01427
 37 Pd   -0.11078    0.01656   -0.48090
 38 Pd   -0.27587   -0.07409   -0.62444

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.305326    0.004508   10.129430    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.076129    2.181962   10.088137    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.585288    4.047570   10.891756    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.818290    1.814263   10.837255    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.250855    3.667903   11.639849    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.483536    1.450288   11.688283    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.960229    3.301599   12.513910    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.165988    1.077170   12.508960    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.725026    2.924433   13.328282    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894921    0.697464   13.355862    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383144    2.563413   14.174094    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.584040    0.357145   14.157470    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.049130    2.189387   14.996127    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.271513    0.025283   14.978197    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783998    1.790637   15.813625    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.622764    4.047209   15.811864    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.499340    1.456913   16.642301    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.301691    3.661055   16.634416    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.193144    1.116067   17.483555    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.957424    3.299715   17.491067    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.893535    0.724839   18.271752    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.689301    2.924357   18.281162    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.592223    0.366356   19.070111    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.385044    2.562466   19.054478    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.872333    4.418698   10.075470    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.648796    6.581883   10.077955    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.378886    6.235976   10.891403    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.061078    5.879541   11.662155    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.791127    5.508490   12.500829    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.484432    5.142330   13.340261    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.146190    4.773311   14.191879    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.675547    6.610815   14.981774    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.852499    4.409078   14.994510    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.395396    6.225115   15.805340    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.067022    5.861739   16.659753    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.765414    5.513719   17.490658    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.493052    5.128706   18.262693    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.165987    4.764448   19.032400    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.944309    6.953595   19.018047    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:39:50  -121.045374  -1.32
iter:   2 07:40:31  -159.637022  -1.07  -1.76
iter:   3 07:41:10  -117.343623  -1.56  -1.39
iter:   4 07:41:50  -113.524524  -2.15  -1.93
iter:   5 07:42:29  -112.649631  -2.64  -2.18
iter:   6 07:43:07  -112.338188  -3.49  -2.29
iter:   7 07:43:47  -112.171339  -2.76  -2.45
iter:   8 07:44:26  -112.076298c -3.82  -2.57
iter:   9 07:45:06  -112.042516c -3.52  -2.73
iter:  10 07:45:46  -112.038671c -3.91  -2.89
iter:  11 07:46:26  -112.051807c -4.50  -3.00
iter:  12 07:47:04  -112.035109c -4.83  -2.86
iter:  13 07:47:42  -112.031928c -4.57  -3.12
iter:  14 07:48:16  -112.033515c -4.68  -3.23
iter:  15 07:48:49  -112.031822c -5.25  -3.39
iter:  16 07:49:21  -112.031430c -5.33  -3.45
iter:  17 07:49:54  -112.031538c -5.10  -3.64
iter:  18 07:50:27  -112.031040c -5.67  -3.84
iter:  19 07:51:01  -112.032691c -6.07  -3.83
iter:  20 07:51:33  -112.031303c -6.16  -3.71
iter:  21 07:52:06  -112.031298c -6.52  -4.06c
iter:  22 07:52:39  -112.031047c -6.36  -4.14c
iter:  23 07:53:12  -112.031144c -6.81  -4.20c
iter:  24 07:53:44  -112.031221c -6.91  -4.35c
iter:  25 07:54:18  -112.030967c -6.95  -4.48c
iter:  26 07:54:51  -112.031352c -7.09  -4.19c
iter:  27 07:55:37  -112.031306c -7.45c -4.63c

Converged after 27 iterations.

Dipole moment: (-0.118697, -1.412748, 0.176838) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -183.569657
Potential:      +16.144093
External:        +0.000000
XC:             +59.555124
Entropy (-ST):   -2.238562
Local:           -3.041585
--------------------------
Free energy:   -113.150587
Extrapolated:  -112.031306

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.39455    1.48453
  0   293     -0.37560    1.40875
  0   294     -0.32483    1.17833
  0   295     -0.30873    1.09943

  1   292     -0.36162    1.34892
  1   293     -0.34573    1.27734
  1   294     -0.32065    1.15804
  1   295     -0.31056    1.10852


Fermi level: -0.28877

No gap

Forces in eV/Ang:
  0 Pd    0.13873    0.04146    0.18256
  1 Pd    0.10116   -0.08827    0.09103
  2 Pd   -0.05225    0.03923   -0.06370
  3 Au    0.06134   -0.04490   -0.24627
  4 Au   -0.07485   -0.01434   -0.30478
  5 Pd   -0.03113   -0.00006   -0.14556
  6 Au   -0.03126    0.00565    0.06081
  7 Pd   -0.02635    0.10219    0.07331
  8 Pd   -0.00330   -0.04352   -0.00723
  9 Pd    0.00704    0.10668   -0.08768
 10 Pd    0.02057    0.06030   -0.09310
 11 Pd    0.03404    0.00225   -0.03279
 12 Pd    0.00408    0.04843    0.01222
 13 Au   -0.02943   -0.09199    0.03128
 14 Au    0.05498    0.20736    0.02070
 15 Au   -0.11984   -0.04077    0.06536
 16 Pd    0.02795    0.00106    0.02925
 17 Pd    0.09498   -0.06970   -0.01267
 18 Pd    0.17334    0.04966    0.15309
 19 Pd    0.11450   -0.02254    0.25625
 20 Pd    0.02474   -0.05771    0.14270
 21 Pd   -0.04038   -0.00930    0.02751
 22 Pd   -0.10416    0.06194   -0.00644
 23 Pd   -0.01274    0.04911   -0.09132
 24 Pd    0.01071   -0.02071    0.02741
 25 Pd    0.08290   -0.00437   -0.03785
 26 Pd   -0.06055    0.07015   -0.06812
 27 Pd   -0.16171   -0.09686   -0.05614
 28 Pd   -0.06226   -0.05075    0.08654
 29 Pd    0.05691   -0.03214   -0.00375
 30 Pd   -0.06887    0.01258   -0.04673
 31 Pd   -0.13783   -0.09440    0.09662
 32 Au    0.05922   -0.03604    0.09201
 33 Pd    0.09297    0.00224    0.05399
 34 Pd    0.08464    0.00432   -0.08228
 35 Pd    0.07480   -0.02493    0.20308
 36 Pd   -0.00228    0.00536    0.05493
 37 Pd   -0.11679   -0.01042   -0.12286
 38 Pd   -0.18188   -0.01285   -0.23593

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.327956    0.010558   10.165208    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.088784    2.167583   10.103500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.578469    4.056279   10.884813    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.831534    1.804850   10.795866    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.235279    3.667112   11.587607    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.479467    1.446859   11.666287    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.953804    3.303250   12.518415    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.160293    1.084636   12.513867    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.732520    2.917680   13.323432    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895724    0.702472   13.347456    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.385848    2.570471   14.164807    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.587417    0.355340   14.151761    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.043914    2.193279   15.000261    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266107    0.019810   14.980606    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788743    1.806532   15.818400    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.616179    4.046123   15.821664    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.506006    1.455112   16.650243    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.318190    3.651999   16.635491    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.217815    1.125917   17.511497    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.968066    3.297518   17.533227    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.896174    0.716052   18.291442    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.684245    2.921743   18.288985    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.580662    0.373874   19.066990    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.384131    2.567952   19.037528    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.874314    4.421201   10.080253    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.655403    6.578479   10.075374    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.370780    6.246231   10.883844    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.038422    5.871754   11.645130    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.789064    5.505248   12.505511    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.491255    5.141395   13.338531    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130873    4.777208   14.192229    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.661380    6.602998   14.992923    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.855901    4.407552   15.007968    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409651    6.224677   15.812290    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.075619    5.862228   16.658084    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.774201    5.514790   17.526270    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.494631    5.129254   18.269684    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.149309    4.763556   19.006647    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.916010    6.950366   18.975330    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 07:56:45  -115.004873  -1.86
iter:   2 07:57:32  -134.002483  -1.55  -1.99
iter:   3 07:58:19  -113.957223  -2.02  -1.60
iter:   4 07:59:05  -112.358102  -2.60  -2.17
iter:   5 07:59:51  -112.193107  -3.33  -2.55
iter:   6 08:00:37  -112.190887c -4.00  -2.74
iter:   7 08:01:25  -112.142780c -3.98  -2.75
iter:   8 08:02:13  -112.141387c -4.56  -2.99
iter:   9 08:02:55  -112.132916c -4.38  -3.04
iter:  10 08:03:42  -112.131999c -4.68  -3.25
iter:  11 08:04:29  -112.131577c -5.38  -3.35
iter:  12 08:05:15  -112.132451c -5.11  -3.41
iter:  13 08:05:59  -112.130577c -5.06  -3.23
iter:  14 08:06:45  -112.129999c -5.53  -3.65
iter:  15 08:07:33  -112.130043c -5.83  -3.64
iter:  16 08:08:20  -112.130163c -5.75  -3.86
iter:  17 08:09:03  -112.130095c -6.23  -4.06c
iter:  18 08:09:47  -112.130422c -6.43  -4.15c
iter:  19 08:10:25  -112.129924c -6.76  -4.09c
iter:  20 08:11:03  -112.130059c -7.03  -4.30c
iter:  21 08:11:41  -112.129943c -6.92  -4.38c
iter:  22 08:12:20  -112.130013c -7.28  -4.52c
iter:  23 08:12:59  -112.129993c -7.37  -4.65c
iter:  24 08:13:39  -112.130036c -7.53c -4.71c

Converged after 24 iterations.

Dipole moment: (0.392611, -1.154050, 0.149508) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -185.468420
Potential:      +17.621014
External:        +0.000000
XC:             +59.861421
Entropy (-ST):   -2.224062
Local:           -3.032021
--------------------------
Free energy:   -113.242067
Extrapolated:  -112.130036

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.40227    1.47450
  0   293     -0.38360    1.39903
  0   294     -0.33442    1.17482
  0   295     -0.31973    1.10280

  1   292     -0.36785    1.33084
  1   293     -0.35732    1.28318
  1   294     -0.33251    1.16555
  1   295     -0.31563    1.08247


Fermi level: -0.29910

No gap

Forces in eV/Ang:
  0 Pd    0.07392    0.00978    0.00244
  1 Pd    0.11192   -0.02982    0.02853
  2 Pd   -0.07022   -0.00280   -0.04859
  3 Au    0.01105    0.04763   -0.11527
  4 Au   -0.00084   -0.03015   -0.15614
  5 Pd   -0.02965    0.03975   -0.07738
  6 Au    0.00175    0.01688    0.04971
  7 Pd   -0.01269    0.07449    0.16671
  8 Pd   -0.06105   -0.01965   -0.05130
  9 Pd   -0.00159    0.10168   -0.01002
 10 Pd   -0.00190    0.02245   -0.07268
 11 Pd    0.00014    0.05493   -0.00437
 12 Pd    0.06665   -0.00273    0.03212
 13 Au   -0.00007   -0.04300    0.01341
 14 Au   -0.03724   -0.01928    0.02051
 15 Au    0.01675   -0.00496    0.03054
 16 Pd    0.03825    0.01709   -0.05834
 17 Pd   -0.00568   -0.03864   -0.10483
 18 Pd    0.12395    0.01760   -0.01465
 19 Pd    0.11743    0.00360    0.12923
 20 Pd    0.05490   -0.03117    0.05298
 21 Pd   -0.01143    0.00390    0.04616
 22 Pd   -0.10067    0.04686    0.01562
 23 Pd   -0.03940    0.04555   -0.00868
 24 Pd    0.00014   -0.06928    0.03451
 25 Pd    0.09374    0.00587    0.00066
 26 Pd   -0.05667    0.03144   -0.06279
 27 Pd   -0.08413   -0.10037    0.06075
 28 Pd   -0.07526   -0.01589    0.08575
 29 Pd   -0.00929   -0.00426    0.00710
 30 Pd    0.04575   -0.03946   -0.10240
 31 Pd    0.02131    0.01931    0.06826
 32 Au   -0.01990   -0.05180    0.06337
 33 Pd   -0.05107    0.01963    0.00375
 34 Pd    0.07045   -0.04394   -0.19469
 35 Pd    0.04960   -0.06029    0.10527
 36 Pd   -0.02787   -0.01051    0.01837
 37 Pd   -0.07729    0.01765    0.01143
 38 Pd   -0.12203    0.01963    0.00636

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.352568    0.015245   10.189302    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.111615    2.154611   10.117101    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.564450    4.062031   10.874921    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.842518    1.805744   10.753350    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.224459    3.662732   11.531815    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.472998    1.449364   11.642358    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949697    3.307180   12.526108    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.154337    1.096050   12.539127    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.731319    2.910877   13.310881    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.895776    0.715119   13.343880    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.386808    2.576705   14.151010    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.588345    0.361747   14.147589    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.048353    2.193174   15.008681    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.262659    0.014593   14.982777    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.783682    1.804083   15.825033    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.621239    4.047424   15.831676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.516832    1.455756   16.647361    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.327391    3.641870   16.621398    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.249612    1.135222   17.526916    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.988549    3.297517   17.577938    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.905538    0.706418   18.309357    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.680277    2.920294   18.302304    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.560979    0.384250   19.066591    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.378061    2.576975   19.025332    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.875600    4.414779   10.088532    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.670412    6.576102   10.075720    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.358146    6.256487   10.871445    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.014023    5.855566   11.640824    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.780132    5.503346   12.516939    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.492589    5.142282   13.338083    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.127072    4.774255   14.180438    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660482    6.605125   15.007743    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.851759    4.400753   15.024858    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.409584    6.227074   15.816011    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.089005    5.855600   16.632655    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785336    5.508565   17.564493    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.492178    5.127786   18.275639    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.128789    4.766163   18.990672    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.881313    6.950979   18.949425    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:14:36  -113.370306  -1.91
iter:   2 08:15:15  -120.851635  -2.00  -2.18
iter:   3 08:15:54  -112.964637  -2.32  -1.81
iter:   4 08:16:32  -112.225694  -3.05  -2.33
iter:   5 08:17:10  -112.276887  -3.54  -2.84
iter:   6 08:17:49  -112.204728c -4.06  -2.67
iter:   7 08:18:29  -112.198246c -4.44  -2.97
iter:   8 08:19:08  -112.193255c -4.25  -3.06
iter:   9 08:19:45  -112.191818c -4.76  -3.27
iter:  10 08:20:25  -112.192358c -5.08  -3.34
iter:  11 08:21:04  -112.190665c -5.17  -3.38
iter:  12 08:21:41  -112.189498c -5.00  -3.56
iter:  13 08:22:20  -112.189650c -5.72  -3.57
iter:  14 08:22:58  -112.189370c -5.85  -3.76
iter:  15 08:23:36  -112.189581c -5.75  -3.83
iter:  16 08:24:14  -112.189504c -6.28  -4.12c
iter:  17 08:24:51  -112.189543c -6.65  -4.10c
iter:  18 08:25:29  -112.189710c -6.70  -4.21c
iter:  19 08:26:08  -112.189490c -6.92  -4.32c
iter:  20 08:26:45  -112.189630c -7.13  -4.35c
iter:  21 08:27:23  -112.189568c -7.15  -4.49c
iter:  22 08:28:01  -112.189638c -7.40  -4.57c
iter:  23 08:28:40  -112.189652c -7.37  -4.80c
iter:  24 08:29:18  -112.189656c -7.93c -4.83c

Converged after 24 iterations.

Dipole moment: (0.183658, -1.019657, 0.135267) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.044355
Potential:      +19.693176
External:        +0.000000
XC:             +60.288150
Entropy (-ST):   -2.204588
Local:           -3.024332
--------------------------
Free energy:   -113.291950
Extrapolated:  -112.189656

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41299    1.46335
  0   293     -0.39570    1.39282
  0   294     -0.34743    1.17203
  0   295     -0.33350    1.10377

  1   292     -0.37930    1.32133
  1   293     -0.36975    1.27786
  1   294     -0.34638    1.16697
  1   295     -0.32439    1.05849


Fermi level: -0.31267

No gap

Forces in eV/Ang:
  0 Pd    0.02980   -0.01316   -0.01562
  1 Pd    0.05887   -0.00709    0.00439
  2 Pd   -0.01944   -0.00464   -0.01347
  3 Au   -0.00133    0.04014   -0.01141
  4 Au    0.00564   -0.03210   -0.03961
  5 Pd    0.01320    0.00729   -0.01524
  6 Au    0.00930   -0.01024    0.01669
  7 Pd   -0.00734    0.00909    0.05725
  8 Pd   -0.06657    0.02888    0.00009
  9 Pd   -0.00841    0.03218   -0.00543
 10 Pd   -0.02682    0.00322   -0.06051
 11 Pd   -0.01402    0.04009   -0.00683
 12 Pd    0.04865   -0.01900    0.03452
 13 Au    0.03700    0.00192   -0.00308
 14 Au    0.03564    0.00841    0.02644
 15 Au   -0.03804   -0.04585   -0.03872
 16 Pd   -0.00323    0.00346   -0.04783
 17 Pd    0.00278    0.01773   -0.06532
 18 Pd    0.00529   -0.02068   -0.04143
 19 Pd    0.03465    0.04445    0.03714
 20 Pd    0.02337    0.00408    0.04130
 21 Pd    0.02859    0.00177    0.01623
 22 Pd   -0.00912   -0.00734   -0.01400
 23 Pd   -0.02474    0.00487    0.01232
 24 Pd   -0.02016   -0.01903    0.01608
 25 Pd    0.02327    0.01927    0.05692
 26 Pd   -0.01871   -0.00251   -0.01571
 27 Pd   -0.00097    0.00359    0.05481
 28 Pd   -0.03067    0.03038    0.05517
 29 Pd   -0.03204    0.00833   -0.04006
 30 Pd    0.02293   -0.02892   -0.10163
 31 Pd    0.00852   -0.04266    0.03300
 32 Au    0.08501   -0.05781    0.03502
 33 Pd   -0.00171   -0.00810   -0.02356
 34 Pd   -0.02674   -0.01799   -0.05144
 35 Pd   -0.01856   -0.02706    0.01380
 36 Pd   -0.01983   -0.01442    0.01394
 37 Pd   -0.01592    0.04442    0.00834
 38 Pd   -0.06507    0.02407    0.06418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.363684    0.015075   10.196754    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.124492    2.149571   10.122094    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.558708    4.063816   10.870918    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.846358    1.809700   10.738850    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.220915    3.657892   11.509774    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473097    1.449972   11.633509    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.949200    3.306900   12.529588    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151442    1.099166   12.550987    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.724409    2.912524   13.307506    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894765    0.720756   13.342227    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.383806    2.578794   14.140279    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.586867    0.367619   14.145217    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.054110    2.190708   15.015421    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.266026    0.014333   14.982760    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.787316    1.804415   15.830389    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.618116    4.042352   15.829677    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.519504    1.455879   16.642002    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.331529    3.641425   16.610871    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.258782    1.135704   17.528155    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.997161    3.303108   17.596127    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910447    0.704157   18.319901    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.682764    2.919812   18.308214    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.555363    0.385858   19.064123    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373779    2.579655   19.022375    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.873530    4.412109   10.092752    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676193    6.577397   10.083174    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.352620    6.259170   10.866619    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007062    5.852981   11.644098    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.775231    5.507078   12.525588    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.489255    5.143914   13.332554    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.127019    4.770670   14.166202    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.660738    6.600076   15.015527    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.861472    4.392416   15.033923    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410897    6.226352   15.814300    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.088526    5.852071   16.622433    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.785706    5.504655   17.577960    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.489592    5.125691   18.279131    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.121194    4.772320   18.985034    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.863278    6.953660   18.947230    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:30:14  -112.309951  -2.63
iter:   2 08:30:53  -113.098171  -3.03  -2.68
iter:   3 08:31:31  -112.322281  -3.31  -2.25
iter:   4 08:32:08  -112.209845  -4.01  -2.62
iter:   5 08:32:47  -112.206989c -4.70  -3.25
iter:   6 08:33:26  -112.205594c -4.89  -3.32
iter:   7 08:34:05  -112.204752c -4.90  -3.44
iter:   8 08:34:42  -112.204394c -5.37  -3.64
iter:   9 08:35:20  -112.205886c -5.60  -3.65
iter:  10 08:35:58  -112.203764c -5.84  -3.67
iter:  11 08:36:37  -112.204476c -5.77  -3.82
iter:  12 08:37:14  -112.204230c -6.19  -4.00
iter:  13 08:37:52  -112.204058c -6.34  -4.11c
iter:  14 08:38:31  -112.204031c -6.46  -4.31c
iter:  15 08:39:10  -112.203933c -6.82  -4.43c
iter:  16 08:39:47  -112.204205c -7.12  -4.44c
iter:  17 08:40:26  -112.203956c -7.39  -4.44c
iter:  18 08:41:05  -112.204012c -7.62c -4.66c

Converged after 18 iterations.

Dipole moment: (0.313449, -1.046425, 0.138136) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.698130
Potential:      +20.200342
External:        +0.000000
XC:             +60.410151
Entropy (-ST):   -2.197114
Local:           -3.017818
--------------------------
Free energy:   -113.302568
Extrapolated:  -112.204012

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41769    1.46140
  0   293     -0.40001    1.38902
  0   294     -0.35302    1.17393
  0   295     -0.33861    1.10329

  1   292     -0.38425    1.32021
  1   293     -0.37363    1.27175
  1   294     -0.35077    1.16301
  1   295     -0.32822    1.05165


Fermi level: -0.31788

No gap

Forces in eV/Ang:
  0 Pd    0.00956   -0.01431   -0.00980
  1 Pd    0.00703   -0.00297   -0.00522
  2 Pd   -0.00173   -0.00054    0.00503
  3 Au    0.02089    0.01270    0.02938
  4 Au    0.01810   -0.01197   -0.00935
  5 Pd    0.00459   -0.00636    0.00423
  6 Au   -0.00100   -0.00451    0.00777
  7 Pd    0.00412    0.00684   -0.01431
  8 Pd   -0.03171    0.01848   -0.01840
  9 Pd    0.00010    0.00810    0.02113
 10 Pd   -0.01544    0.00460   -0.03410
 11 Pd   -0.00653    0.01277   -0.01152
 12 Pd    0.03400   -0.00250    0.02401
 13 Au    0.00536   -0.01371    0.02416
 14 Au    0.00341   -0.04548    0.04046
 15 Au    0.03361   -0.01365   -0.00852
 16 Pd    0.01098    0.00236   -0.02275
 17 Pd   -0.01519    0.01220   -0.02246
 18 Pd   -0.03761   -0.02002   -0.01343
 19 Pd   -0.01130    0.02105    0.00409
 20 Pd   -0.00731    0.01167    0.00778
 21 Pd    0.02772    0.00238    0.00641
 22 Pd    0.00571   -0.01422   -0.02489
 23 Pd    0.00340   -0.00415   -0.00808
 24 Pd   -0.02003    0.01786    0.01433
 25 Pd   -0.01187    0.01119    0.05325
 26 Pd    0.01596   -0.00845    0.00444
 27 Pd    0.01762    0.02331    0.02579
 28 Pd   -0.01142    0.01360    0.01454
 29 Pd   -0.01361    0.00662   -0.03475
 30 Pd    0.02513   -0.00961   -0.05693
 31 Pd    0.03628   -0.01153    0.02722
 32 Au   -0.00647   -0.00390    0.00884
 33 Pd   -0.01158   -0.03273   -0.02974
 34 Pd   -0.01133   -0.00537   -0.01751
 35 Pd   -0.03499    0.01318   -0.00352
 36 Pd   -0.01796   -0.01505   -0.02423
 37 Pd   -0.00384    0.02382    0.00589
 38 Pd   -0.01266    0.01895    0.03815

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     6.368062    0.013355   10.197816    ( 0.0000,  0.0000,  0.0000)
   1 Pd     8.128936    2.147676   10.122937    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.556908    4.064267   10.870311    ( 0.0000,  0.0000,  0.0000)
   3 Au     1.850072    1.812173   10.738289    ( 0.0000,  0.0000,  0.0000)
   4 Au     6.222160    3.655097   11.502296    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.473619    1.449360   11.631392    ( 0.0000,  0.0000,  0.0000)
   6 Au     8.948883    3.306235   12.531723    ( 0.0000,  0.0000,  0.0000)
   7 Pd     7.151194    1.101283   12.552401    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.718494    2.915165   13.304453    ( 0.0000,  0.0000,  0.0000)
   9 Pd     0.894552    0.723738   13.344071    ( 0.0000,  0.0000,  0.0000)
  10 Pd     5.381168    2.580138   14.132881    ( 0.0000,  0.0000,  0.0000)
  11 Pd     3.585825    0.370727   14.143070    ( 0.0000,  0.0000,  0.0000)
  12 Pd     8.059960    2.190018   15.020121    ( 0.0000,  0.0000,  0.0000)
  13 Au     6.267488    0.012059   14.985960    ( 0.0000,  0.0000,  0.0000)
  14 Au     1.788998    1.799866   15.836876    ( 0.0000,  0.0000,  0.0000)
  15 Au     3.620850    4.039069   15.828273    ( 0.0000,  0.0000,  0.0000)
  16 Pd     4.521558    1.456242   16.637837    ( 0.0000,  0.0000,  0.0000)
  17 Pd     6.330935    3.642630   16.605354    ( 0.0000,  0.0000,  0.0000)
  18 Pd     7.256832    1.133379   17.527183    ( 0.0000,  0.0000,  0.0000)
  19 Pd     8.998340    3.307086   17.601898    ( 0.0000,  0.0000,  0.0000)
  20 Pd     0.910818    0.704903   18.324038    ( 0.0000,  0.0000,  0.0000)
  21 Pd     2.686756    2.919985   18.310473    ( 0.0000,  0.0000,  0.0000)
  22 Pd     3.554320    0.384668   19.060359    ( 0.0000,  0.0000,  0.0000)
  23 Pd     5.373097    2.579972   19.020382    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.870495    4.413558   10.095675    ( 0.0000,  0.0000,  0.0000)
  25 Pd    11.676481    6.579191   10.091602    ( 0.0000,  0.0000,  0.0000)
  26 Pd     5.353069    6.258992   10.865729    ( 0.0000,  0.0000,  0.0000)
  27 Pd     8.007029    5.854892   11.648150    ( 0.0000,  0.0000,  0.0000)
  28 Pd    10.772231    5.509485   12.530036    ( 0.0000,  0.0000,  0.0000)
  29 Pd     4.486931    5.144963   13.326756    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.130021    4.768580   14.155147    ( 0.0000,  0.0000,  0.0000)
  31 Pd    11.664730    6.596821   15.021286    ( 0.0000,  0.0000,  0.0000)
  32 Au     9.863499    4.389639   15.037596    ( 0.0000,  0.0000,  0.0000)
  33 Pd     5.410137    6.222030   15.810309    ( 0.0000,  0.0000,  0.0000)
  34 Pd     8.087277    5.850565   16.617299    ( 0.0000,  0.0000,  0.0000)
  35 Pd    10.781629    5.505192   17.581376    ( 0.0000,  0.0000,  0.0000)
  36 Pd     4.486639    5.123290   18.277153    ( 0.0000,  0.0000,  0.0000)
  37 Pd     7.118448    4.776829   18.984098    ( 0.0000,  0.0000,  0.0000)
  38 Pd     8.856636    6.956706   18.950876    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.974162    0.000000    0.000000    42     0.1993
  2. axis:    yes    2.692249    6.961004   -0.819225    35     0.1989
  3. axis:    yes    0.000000    0.000000   29.968730   140     0.2126

  Lengths:   8.974162   7.508322  29.968730
  Angles:   96.263953  90.000000  68.987686

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:42:01  -112.283467  -3.16
iter:   2 08:42:41  -114.893175  -2.84  -2.69
iter:   3 08:43:21  -112.229854  -3.22  -2.01
iter:   4 08:44:00  -112.210155  -4.16  -3.10
iter:   5 08:44:38  -112.209072c -5.02  -3.56
iter:   6 08:45:16  -112.209104c -5.44  -3.57
iter:   7 08:45:56  -112.208758c -5.38  -3.70
iter:   8 08:46:35  -112.209078c -5.86  -3.85
iter:   9 08:47:11  -112.208687c -6.19  -4.02c
iter:  10 08:47:51  -112.209086c -6.12  -4.12c
iter:  11 08:48:30  -112.208885c -6.60  -4.12c
iter:  12 08:49:10  -112.208690c -6.78  -4.31c
iter:  13 08:49:46  -112.208755c -7.20  -4.45c
iter:  14 08:50:25  -112.208593c -7.04  -4.49c
iter:  15 08:51:05  -112.208633c -7.51c -4.72c

Converged after 15 iterations.

Dipole moment: (0.292065, -1.010363, 0.133241) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8007837.612181)

Kinetic:       -188.601267
Potential:      +20.109875
External:        +0.000000
XC:             +60.396365
Entropy (-ST):   -2.196097
Local:           -3.015557
--------------------------
Free energy:   -113.306681
Extrapolated:  -112.208633

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   292     -0.41895    1.46342
  0   293     -0.40020    1.38672
  0   294     -0.35428    1.17646
  0   295     -0.33914    1.10226

  1   292     -0.38542    1.32211
  1   293     -0.37284    1.26466
  1   294     -0.35042    1.15770
  1   295     -0.32914    1.05257


Fermi level: -0.31862

No gap

Forces in eV/Ang:
  0 Pd   -0.00528   -0.00815   -0.00552
  1 Pd    0.00505   -0.00190   -0.00593
  2 Pd    0.00721    0.00356    0.00428
  3 Au    0.00543   -0.00329    0.02741
  4 Au    0.01001    0.00610   -0.00495
  5 Pd    0.00229   -0.00391    0.00537
  6 Au    0.00043   -0.00361   -0.01060
  7 Pd    0.00059   -0.00042   -0.00253
  8 Pd   -0.00207    0.00541    0.00558
  9 Pd    0.00528   -0.00731    0.02864
 10 Pd    0.01050   -0.00569   -0.01009
 11 Pd   -0.00123    0.00207   -0.00363
 12 Pd   -0.01105   -0.01016    0.00822
 13 Au    0.00832    0.02113    0.00000
 14 Au    0.00519   -0.01811    0.02018
 15 Au    0.00617   -0.01152   -0.01628
 16 Pd    0.00357   -0.00636   -0.00888
 17 Pd    0.00865    0.00040   -0.00502
 18 Pd   -0.02300   -0.00292   -0.00065
 19 Pd   -0.02396   -0.00527   -0.00329
 20 Pd   -0.01988    0.00828    0.00465
 21 Pd    0.00314    0.00377   -0.00008
 22 Pd    0.00291   -0.01178   -0.03221
 23 Pd    0.01320   -0.00138   -0.01304
 24 Pd   -0.00888    0.01017    0.01670
 25 Pd   -0.00404    0.00824    0.03527
 26 Pd    0.01698   -0.00299    0.00422
 27 Pd    0.01901    0.02297    0.00207
 28 Pd    0.00043    0.00629    0.00431
 29 Pd    0.00322    0.00126   -0.01472
 30 Pd   -0.00955   -0.00122   -0.00869
 31 Pd    0.01093   -0.00603    0.00821
 32 Au   -0.00379   -0.00285    0.00728
 33 Pd    0.01163   -0.02115   -0.02538
 34 Pd   -0.01497    0.00152    0.02111
 35 Pd   -0.01833    0.01447   -0.00708
 36 Pd   -0.00904    0.00134   -0.02366
 37 Pd   -0.00507    0.00697   -0.00883
 38 Pd    0.00405    0.00750    0.00690

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    17.753    17.753   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     81.003    81.003   1.4% ||
Hamiltonian:                                15.813     0.072   0.0% |
 Atomic:                                     5.556     4.702   0.1% |
  XC Correction:                             0.854     0.854   0.0% |
 Calculate atomic Hamiltonians:              5.989     5.989   0.1% |
 Communicate:                                0.300     0.300   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.044     0.044   0.0% |
 XC 3D grid:                                 3.853     3.853   0.1% |
LCAO initialization:                        52.777     0.386   0.0% |
 LCAO eigensolver:                           4.531     0.002   0.0% |
  Calculate projections:                     0.023     0.023   0.0% |
  DenseAtomicCorrection:                     0.021     0.021   0.0% |
  Distribute overlap matrix:                 0.389     0.389   0.0% |
  Orbital Layouts:                           0.278     0.278   0.0% |
  Potential matrix:                          3.779     3.779   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              46.715    46.715   0.8% |
 Set positions (LCAO WFS):                   1.144     0.290   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.567     0.567   0.0% |
  ST tci:                                    0.221     0.221   0.0% |
  mktci:                                     0.064     0.064   0.0% |
PWDescriptor:                                0.648     0.648   0.0% |
Redistribute:                                0.069     0.069   0.0% |
SCF-cycle:                                5607.935   241.591   4.2% |-|
 Davidson:                                4649.386   915.864  15.8% |-----|
  Apply H:                                 477.076   465.812   8.0% |--|
   HMM T:                                   11.263    11.263   0.2% |
  Subspace diag:                           805.350     0.042   0.0% |
   calc_h_matrix:                          592.266   124.962   2.2% ||
    Apply H:                               467.305   455.587   7.8% |--|
     HMM T:                                 11.717    11.717   0.2% |
   diagonalize:                             16.375    16.375   0.3% |
   rotate_psi:                             196.666   196.666   3.4% ||
  calc. matrices:                         1709.026   760.913  13.1% |----|
   Apply H:                                948.113   925.865  15.9% |-----|
    HMM T:                                  22.248    22.248   0.4% |
  diagonalize:                             361.761   361.761   6.2% |-|
  rotate_psi:                              380.309   380.309   6.6% |--|
 Density:                                  430.455     0.008   0.0% |
  Atomic density matrices:                   1.896     1.896   0.0% |
  Mix:                                     177.605   177.605   3.1% ||
  Multipole moments:                         0.103     0.103   0.0% |
  Pseudo density:                          250.844   250.836   4.3% |-|
   Symmetrize density:                       0.008     0.008   0.0% |
 Hamiltonian:                              270.338     1.654   0.0% |
  Atomic:                                   41.641    21.767   0.4% |
   XC Correction:                           19.874    19.874   0.3% |
  Calculate atomic Hamiltonians:           139.721   139.721   2.4% ||
  Communicate:                               0.518     0.518   0.0% |
  Poisson:                                   1.021     1.021   0.0% |
  XC 3D grid:                               85.783    85.783   1.5% ||
 Orthonormalize:                            16.165     0.003   0.0% |
  calc_s_matrix:                             2.503     2.503   0.0% |
  inverse-cholesky:                          0.263     0.263   0.0% |
  projections:                               9.016     9.016   0.2% |
  rotate_psi_s:                              4.380     4.380   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      29.724    29.724   0.5% |
-------------------------------------------------------------------
Total:                                              5805.723 100.0%

Memory usage: 925.43 MiB
Date: Mon Mar 27 08:51:18 2023
