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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 19:01:10 2023
Arch:   x86_64
Pid:    45111
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: -13714996.335761

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 54566, 54666
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 54*54*125 grid
  Fine grid: 108*108*250 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 108*108*250 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 254.32 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

Number of atoms: 64
Number of atomic orbitals: 729
Number of bands in calculation: 580
Number of valence electrons: 959
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    APd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Au            
       Pd     Pd    AAu    AAu    Pd     Au                 
                          Pd     Pd     Pd     Pd           
               Au    APd    PPd    PPd    Au                
                                                            
                Pd    APd    PPd    PPd    Pd               
           Pd    PPd    APd    PPd    Pd                    
                                                            
            Pd     Pd     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

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

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 19:09:28  -239.143476
iter:   2 19:12:35  -223.707468  -1.32  -1.20
iter:   3 19:15:45  -246.501170  -1.27  -1.26
iter:   4 19:18:51  -207.726916  -1.16  -1.22
iter:   5 19:22:00  -199.166150  -0.79  -1.40
iter:   6 19:25:05  -190.604935  -1.87  -1.73
iter:   7 19:28:16  -187.631476  -2.28  -1.79
iter:   8 19:31:26  -186.198174  -2.14  -1.86
iter:   9 19:34:39  -188.308592  -2.12  -1.94
iter:  10 19:37:53  -185.260956  -2.77  -1.95
iter:  11 19:41:07  -185.043204  -3.07  -2.06
iter:  12 19:44:24  -184.907967c -3.05  -2.14
iter:  13 19:47:38  -184.828028c -3.11  -2.24
iter:  14 19:50:53  -184.751766c -3.38  -2.38
iter:  15 19:54:10  -185.174133c -3.21  -2.47
iter:  16 19:57:25  -184.854495c -3.43  -2.37
iter:  17 20:00:41  -184.619989  -3.71  -2.50
iter:  18 20:03:56  -184.588401c -3.97  -2.77
iter:  19 20:07:13  -184.578754c -4.19  -2.94
iter:  20 20:10:34  -184.573857c -4.66  -3.02
iter:  21 20:13:52  -184.579107c -4.26  -3.09
iter:  22 20:17:06  -184.634221c -4.39  -3.08
iter:  23 20:20:21  -184.566401c -4.62  -2.86
iter:  24 20:23:40  -184.566501c -5.16  -3.34
iter:  25 20:27:02  -184.566230c -5.69  -3.35
iter:  26 20:30:21  -184.565881c -5.65  -3.43
iter:  27 20:33:38  -184.565958c -5.69  -3.54
iter:  28 20:36:58  -184.569145c -5.53  -3.68
iter:  29 20:40:17  -184.565881c -5.90  -3.53
iter:  30 20:43:41  -184.565827c -6.38  -3.84
iter:  31 20:47:02  -184.565883c -6.34  -3.94
iter:  32 20:50:22  -184.565722c -6.46  -4.11c
iter:  33 20:53:42  -184.565713c -6.91  -4.18c
iter:  34 20:57:03  -184.565706c -7.05  -4.30c
iter:  35 21:00:24  -184.565455c -7.06  -4.29c
iter:  36 21:03:46  -184.565437c -7.06  -4.35c
iter:  37 21:07:08  -184.565414c -7.68c -4.64c

Converged after 37 iterations.

Dipole moment: (-29.130338, 1.082060, -0.000378) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -301.785512
Potential:      +31.095540
External:        +0.000000
XC:             +92.351319
Entropy (-ST):   -3.501767
Local:           -4.475877
--------------------------
Free energy:   -186.316297
Extrapolated:  -184.565414

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44406    1.43791
  0   478     -0.43027    1.38055
  0   479     -0.42318    1.34984
  0   480     -0.41118    1.29611

  1   477     -0.37085    1.10325
  1   478     -0.35342    1.01648
  1   479     -0.34687    0.98371
  1   480     -0.33465    0.92278


Fermi level: -0.35013

No gap

Forces in eV/Ang:
  0 Pd   -0.01338   -0.00246    0.13586
  1 Pd   -0.07125   -0.14954    0.06994
  2 Pd    0.02712   -0.00876    0.11973
  3 Pd    0.09430   -0.11877    0.09210
  4 Pd    0.09676   -0.04866   -0.07699
  5 Pd   -0.00061   -0.01757    0.06241
  6 Pd    0.11926   -0.37666   -0.13511
  7 Pd    0.10039   -0.04188   -0.14290
  8 Pd    0.13789   -0.16485   -0.22474
  9 Au    0.25300   -0.00597    0.00307
 10 Pd    0.10790   -0.01859   -0.27436
 11 Pd   -0.02414   -0.01983   -0.07865
 12 Pd   -0.04165   -0.09167    0.05099
 13 Pd    0.08783    0.09237   -0.07523
 14 Pd    0.01459   -0.06770    0.03826
 15 Pd    0.01168    0.13396    0.07402
 16 Au    0.22493   -0.25314   -0.62398
 17 Pd    0.22574    0.15118    0.03913
 18 Pd    0.14919   -0.00881    0.09539
 19 Pd   -0.01867    0.00394    0.10831
 20 Pd   -0.10022    0.17146    0.03220
 21 Pd   -0.16706    0.00783    0.02990
 22 Pd    0.06965   -0.07024   -0.12190
 23 Pd    0.32631    0.11103    0.02428
 24 Pd    0.05677   -0.06047   -0.21087
 25 Pd    0.13570   -0.07287   -0.36771
 26 Pd   -0.24094    0.10409   -0.08839
 27 Pd   -0.06998    0.03953   -0.36896
 28 Au    0.20959    0.03131    0.45711
 29 Pd    0.05817   -0.17360    0.09390
 30 Au   -0.09149    0.17128    0.48941
 31 Au   -0.08009   -0.19222    0.45288
 32 Pd   -0.06523    0.12228    0.08375
 33 Pd   -0.00861   -0.01051    0.11432
 34 Pd    0.05662    0.11790    0.08646
 35 Pd   -0.01101   -0.01446    0.09699
 36 Pd   -0.02903   -0.36123   -0.43619
 37 Pd   -0.07412    0.02452   -0.26465
 38 Pd   -0.18852   -0.19059   -0.11221
 39 Pd   -0.01555    0.03993    0.07784
 40 Pd   -0.32756    0.01826   -0.09313
 41 Au   -0.49945   -0.14179    0.23024
 42 Au    0.09900   -0.20667   -0.01848
 43 Au    0.27784   -0.14125    0.24327
 44 Pd    0.02556    0.09077    0.18178
 45 Pd    0.01622    0.03998    0.20341
 46 Pd   -0.00474    0.03396    0.31020
 47 Pd   -0.10964   -0.04857    0.18242
 48 Pd   -0.07217   -0.05347   -0.01374
 49 Pd   -0.14938    0.11405   -0.07149
 50 Pd   -0.20902   -0.20078   -0.21548
 51 Au   -0.09454    0.33169   -0.65316
 52 Pd    0.13109    0.21525    0.05315
 53 Au    0.19638   -0.00774    0.01022
 54 Pd   -0.11171    0.48662    0.03957
 55 Au   -0.40884    0.06370   -0.41042
 56 Au    0.00168    0.52840    0.40573
 57 Pd    0.02047    0.10160   -0.20495
 58 Pd    0.18425    0.20653    0.09600
 59 Au   -0.14042   -0.19218   -0.01665
 60 Pd   -0.11235    0.06652    0.19458
 61 Pd   -0.14626   -0.05621    0.06972
 62 Pd    0.03554    0.03590    0.06366
 63 Pd    0.13533   -0.06627    0.07885

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700934   -0.000246   10.013586    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113911    2.442418   10.006994    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.542512   -0.000876   10.011973    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.967995    2.445495   10.009210    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387005    3.271630   12.309133    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958504    0.817367   12.323074    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551726    3.238830   12.303322    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131075    0.814936   12.302543    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.553590    1.621763   14.611191    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983865    4.095023   14.633972    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.388119    1.636389   14.606229    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793679    4.093637   14.625800    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.210693    4.905577   16.955597    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804877    2.466609   16.942975    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378788    4.907974   16.954323    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.959733    2.470768   16.957899    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.562294    4.889430    9.937602    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.981139    7.387234   10.003913    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392249    4.913863   10.009539    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.794227    7.372510   10.010831    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.204837    8.208387   12.320052    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.779387    5.734651   12.319822    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384295    8.184216   12.304642    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.991196    5.744971   12.319261    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383006    6.546946   14.612578    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.809664    9.003077   14.596895    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.190764    6.563401   14.624827    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.626625    9.014317   14.596769    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.398289    0.003131   16.996208    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639439    7.354756   16.959888    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.530652    0.017128   16.999439    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.788085    7.352894   16.995786    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.370807    0.012228   10.008375    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795233    2.456321   10.011432    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870405    0.011790   10.008646    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.282406    2.455926   10.009699    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699368    3.240373   12.273214    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276096    0.821576   12.290368    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196006    3.257437   12.305611    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.794539    0.823117   12.324616    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.182102    1.640074   14.624352    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.583678    4.081441   14.656689    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.712172    1.617581   14.631817    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.148820    4.081495   14.657992    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542357    4.923821   16.968676    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.122658    2.461370   16.970839    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.701798    4.918140   16.981518    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.272543    2.452515   16.968740    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.207641    4.909397    9.998626    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618684    7.383521    9.992851    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681370    4.894666    9.978452    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.111582    7.405285    9.934684    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.552910    8.212765   12.322148    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.140674    5.733094   12.317855    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.041216    8.239902   12.320790    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.592739    5.740238   12.275791    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.052555    6.605832   14.674238    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.473198    9.020524   14.613170    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558226    6.573645   14.643265    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.944523    8.991147   14.632000    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.691037    0.006652   16.969956    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943939    7.366495   16.957470    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868297    0.003590   16.956864    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.134570    7.365489   16.958383    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 21:12:05  -200.229638  -1.36
iter:   2 21:15:30  -237.409859  -1.20  -1.73
iter:   3 21:18:56  -188.057908  -1.80  -1.49
iter:   4 21:22:24  -185.819815  -2.36  -2.11
iter:   5 21:25:49  -185.379671  -3.07  -2.31
iter:   6 21:29:15  -185.306630  -3.04  -2.42
iter:   7 21:32:41  -185.002492c -3.52  -2.40
iter:   8 21:36:07  -184.930695c -3.42  -2.65
iter:   9 21:39:29  -184.905461c -3.92  -2.80
iter:  10 21:42:56  -184.905329c -4.50  -2.95
iter:  11 21:46:23  -184.894273c -4.67  -2.98
iter:  12 21:49:50  -184.894473c -4.79  -3.11
iter:  13 21:53:15  -184.891341c -4.52  -3.17
iter:  14 21:56:39  -184.891477c -5.12  -3.25
iter:  15 22:00:04  -184.889209c -5.23  -3.34
iter:  16 22:03:35  -184.887187c -5.53  -3.36
iter:  17 22:07:03  -184.886828c -5.48  -3.49
iter:  18 22:10:30  -184.885607c -5.65  -3.48
iter:  19 22:13:58  -184.885303c -5.95  -3.69
iter:  20 22:17:28  -184.885823c -5.77  -3.67
iter:  21 22:20:59  -184.885255c -6.10  -3.81
iter:  22 22:24:31  -184.885433c -5.92  -3.82
iter:  23 22:27:58  -184.885205c -6.51  -4.02c
iter:  24 22:31:29  -184.885380c -6.80  -4.11c
iter:  25 22:34:57  -184.885316c -7.14  -4.17c
iter:  26 22:38:29  -184.885593c -6.96  -4.21c
iter:  27 22:41:59  -184.885455c -7.12  -4.21c
iter:  28 22:45:28  -184.885641c -7.07  -4.25c
iter:  29 22:48:59  -184.885595c -7.30  -4.41c
iter:  30 22:52:29  -184.885725c -7.42c -4.44c

Converged after 30 iterations.

Dipole moment: (-27.284915, -2.056321, -0.009151) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -316.719529
Potential:      +43.743710
External:        +0.000000
XC:             +94.335942
Entropy (-ST):   -3.511713
Local:           -4.489992
--------------------------
Free energy:   -186.641581
Extrapolated:  -184.885725

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.44773    1.43434
  0   478     -0.43060    1.36233
  0   479     -0.42478    1.33682
  0   480     -0.41433    1.28968

  1   477     -0.37851    1.11859
  1   478     -0.35460    0.99956
  1   479     -0.35256    0.98938
  1   480     -0.33955    0.92447


Fermi level: -0.35468

No gap

Forces in eV/Ang:
  0 Pd    0.01515    0.00139    0.03742
  1 Pd    0.00749   -0.08720   -0.06857
  2 Pd    0.02368   -0.00211    0.03868
  3 Pd    0.07323   -0.08768    0.01545
  4 Pd    0.00353   -0.01692   -0.05380
  5 Pd    0.02658    0.04183   -0.03754
  6 Pd    0.06177   -0.00149   -0.08082
  7 Pd   -0.00698   -0.05486   -0.05874
  8 Pd    0.09958   -0.10576    0.03500
  9 Au    0.04340   -0.01428   -0.02758
 10 Pd   -0.02396   -0.06959    0.00407
 11 Pd   -0.07918    0.02935   -0.05514
 12 Pd   -0.04692   -0.00896    0.08973
 13 Pd    0.00597    0.03886   -0.05979
 14 Pd    0.00509   -0.01794    0.02656
 15 Pd    0.02601    0.02323   -0.01867
 16 Au    0.02674    0.00681   -0.24060
 17 Pd    0.02051    0.03295    0.02325
 18 Pd    0.08264   -0.01643    0.02840
 19 Pd    0.03311   -0.00355    0.04749
 20 Pd   -0.04396    0.03637   -0.07158
 21 Pd   -0.03940   -0.02933   -0.00543
 22 Pd    0.01771    0.05080   -0.02412
 23 Pd   -0.02916   -0.03179   -0.10934
 24 Pd    0.07699    0.03982    0.05446
 25 Pd    0.00691   -0.05912    0.06722
 26 Pd   -0.05926    0.03786    0.00318
 27 Pd   -0.07064    0.12510    0.13301
 28 Au    0.01057    0.00713    0.13439
 29 Pd   -0.07967    0.03185    0.08435
 30 Au    0.00116   -0.01650    0.15488
 31 Au   -0.05257    0.01120    0.18577
 32 Pd   -0.02792    0.10195    0.02282
 33 Pd   -0.00239   -0.02941    0.00924
 34 Pd   -0.00900    0.07270    0.01614
 35 Pd   -0.06767   -0.01307   -0.07493
 36 Pd   -0.02712    0.02234    0.05053
 37 Pd   -0.00951   -0.02785    0.02415
 38 Pd   -0.04628   -0.04217   -0.02364
 39 Pd   -0.00356    0.01899   -0.05156
 40 Pd   -0.01851   -0.09149   -0.03801
 41 Au    0.15170    0.07257   -0.09311
 42 Au   -0.05851   -0.03615   -0.00941
 43 Au   -0.11793    0.05601   -0.00174
 44 Pd    0.04193    0.04435    0.12615
 45 Pd   -0.01395    0.01824    0.11210
 46 Pd   -0.00695   -0.03303    0.11052
 47 Pd   -0.01698   -0.05950    0.08814
 48 Pd   -0.10359   -0.06222   -0.10597
 49 Pd   -0.05245    0.09388   -0.07266
 50 Pd    0.01631   -0.00301   -0.10187
 51 Au   -0.00934    0.00006   -0.22303
 52 Pd   -0.03501    0.00108   -0.15220
 53 Au   -0.02158    0.02923   -0.11262
 54 Pd    0.04184   -0.01030   -0.12061
 55 Au    0.10791   -0.00189    0.09921
 56 Au   -0.04773   -0.14554   -0.10472
 57 Pd   -0.02053    0.13017    0.02695
 58 Pd    0.02008   -0.05650   -0.00208
 59 Au    0.09508    0.08190    0.03819
 60 Pd   -0.03218   -0.03439    0.03912
 61 Pd   -0.00339   -0.02638    0.07062
 62 Pd    0.02646    0.01904    0.00750
 63 Pd    0.10751    0.01876    0.12964

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702364   -0.000133   10.019559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.113684    2.430915   10.000658    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.545441   -0.001229   10.017848    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.977204    2.434385   10.012197    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388782    3.269115   12.302256    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961343    0.821595   12.319954    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.560068    3.233225   12.292710    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131778    0.808453   12.294183    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.566252    1.608049   14.611693    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.992172    4.093407   14.631061    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.387111    1.628665   14.602699    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.784847    4.096494   14.618755    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.205065    4.903292   16.965947    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806787    2.472108   16.935481    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379544    4.905074   16.957722    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.962688    2.475193   16.956969    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.568410    4.886501    9.902805    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986599    7.392950   10.006969    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.403259    4.911976   10.013961    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.797505    7.372186   10.017485    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.198678    8.214761   12.312849    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.772752    5.731623   12.319673    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.387199    8.188643   12.300296    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.992789    5.743170   12.307897    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392075    6.550337   14.615365    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812366    8.995690   14.598781    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.180932    6.568961   14.623890    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618045    9.028291   14.605686    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.402451    0.004347   17.017213    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.631745    7.355659   16.970282    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.529454    0.017836   17.023107    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.781294    7.351315   17.022235    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.366872    0.024918   10.012030    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794852    2.453018   10.014074    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.870258    0.021284   10.011625    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.274997    2.454318   10.003074    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696043    3.237545   12.272323    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274005    0.818947   12.289130    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.188323    3.250163   12.301457    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.793932    0.825728   12.320218    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.175385    1.630536   14.618933    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.592711    4.087167   14.650042    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.707334    1.610721   14.630542    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.140201    4.085454   14.661322    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.547218    4.929885   16.984819    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121399    2.463903   16.985789    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.700986    4.915092   16.997843    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269139    2.445438   16.980820    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.195499    4.901957    9.987074    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.610906    7.395227    9.984033    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680096    4.891441    9.964423    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.109215    7.410085    9.901347    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.551054    8.215992   12.306610    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.141201    5.736114   12.305937    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.044084    8.245832   12.308440    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.598391    5.740957   12.280487    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.047465    6.597877   14.668884    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.471295    9.035939   14.613095    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.563041    6.570577   14.644431    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.952680    8.997144   14.635851    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685965    0.003929   16.976960    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.941462    7.362856   16.966044    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.871645    0.006148   16.958588    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.148044    7.366541   16.973411    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 22:57:29  -187.401143  -2.22
iter:   2 23:00:55  -199.423690  -1.91  -2.12
iter:   3 23:04:18  -185.620768  -2.40  -1.79
iter:   4 23:07:40  -185.013630  -3.14  -2.46
iter:   5 23:11:03  -184.974065  -3.86  -2.84
iter:   6 23:14:26  -184.964314c -4.06  -2.95
iter:   7 23:17:51  -184.950616c -4.59  -3.00
iter:   8 23:21:15  -184.950547c -4.55  -3.17
iter:   9 23:24:40  -184.944983c -4.97  -3.20
iter:  10 23:28:03  -184.944357c -5.37  -3.37
iter:  11 23:31:18  -184.942956c -5.51  -3.41
iter:  12 23:34:37  -184.942162c -5.57  -3.55
iter:  13 23:37:58  -184.941399c -5.45  -3.63
iter:  14 23:41:19  -184.941937c -6.05  -3.70
iter:  15 23:44:38  -184.941453c -6.07  -3.81
iter:  16 23:47:55  -184.940923c -6.30  -3.71
iter:  17 23:51:13  -184.940590c -6.23  -3.93
iter:  18 23:54:32  -184.940422c -6.59  -3.98
iter:  19 23:57:49  -184.940364c -6.74  -4.07c
iter:  20 00:01:07  -184.940726c -6.37  -4.18c
iter:  21 00:04:28  -184.940418c -7.06  -4.31c
iter:  22 00:07:48  -184.940555c -7.06  -4.32c
iter:  23 00:11:08  -184.940544c -7.63c -4.53c

Converged after 23 iterations.

Dipole moment: (-27.508572, -2.950064, -0.013144) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -323.276962
Potential:      +49.194255
External:        +0.000000
XC:             +95.457285
Entropy (-ST):   -3.510213
Local:           -4.560016
--------------------------
Free energy:   -186.695651
Extrapolated:  -184.940544

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45205    1.43413
  0   478     -0.43431    1.35947
  0   479     -0.42703    1.32738
  0   480     -0.41800    1.28646

  1   477     -0.38363    1.12226
  1   478     -0.35944    1.00194
  1   479     -0.35596    0.98455
  1   480     -0.34284    0.91911


Fermi level: -0.35905

No gap

Forces in eV/Ang:
  0 Pd    0.00072    0.00258   -0.02365
  1 Pd    0.01011   -0.01402   -0.05398
  2 Pd    0.00977    0.00640   -0.03178
  3 Pd    0.01811    0.00140   -0.05002
  4 Pd   -0.01847   -0.00795   -0.00913
  5 Pd    0.01510   -0.00455    0.00234
  6 Pd   -0.02893    0.07743   -0.02947
  7 Pd   -0.01779    0.01936    0.04271
  8 Pd   -0.05967    0.04079    0.06517
  9 Au   -0.10056    0.00113   -0.02261
 10 Pd   -0.01393   -0.01663    0.04724
 11 Pd    0.05703   -0.00472   -0.01959
 12 Pd    0.00099   -0.00574    0.00670
 13 Pd   -0.00451    0.00981   -0.04946
 14 Pd   -0.00243   -0.00056    0.02734
 15 Pd    0.00622   -0.00533   -0.01296
 16 Au    0.00024    0.00867   -0.12567
 17 Pd   -0.01638   -0.00056   -0.01915
 18 Pd    0.00874   -0.01215   -0.02776
 19 Pd    0.02045   -0.01254   -0.00465
 20 Pd    0.04603   -0.03329    0.00138
 21 Pd    0.05140   -0.00864   -0.00184
 22 Pd   -0.02632    0.01516    0.04618
 23 Pd   -0.08458   -0.02515   -0.06613
 24 Pd   -0.01332    0.04421    0.06596
 25 Pd   -0.00915    0.00218    0.12858
 26 Pd    0.01785    0.00414    0.05185
 27 Pd    0.02931   -0.03862    0.11821
 28 Au   -0.00732   -0.00748    0.07919
 29 Pd   -0.01877    0.01780    0.01246
 30 Au   -0.01299   -0.00837    0.10219
 31 Au   -0.02414    0.02408    0.11626
 32 Pd    0.01490    0.02105   -0.03713
 33 Pd   -0.00065   -0.01817   -0.05788
 34 Pd   -0.01927    0.02206   -0.03703
 35 Pd   -0.02247    0.00986   -0.05828
 36 Pd    0.01388    0.03594    0.02207
 37 Pd    0.00827   -0.00636    0.03997
 38 Pd    0.02896    0.03696    0.01308
 39 Pd   -0.00688   -0.00905   -0.03589
 40 Pd    0.05450    0.04256   -0.00298
 41 Au    0.00555   -0.01604    0.02253
 42 Au    0.03627    0.04512    0.03709
 43 Au    0.02720   -0.02727    0.00184
 44 Pd    0.01756   -0.00906    0.04277
 45 Pd   -0.00862    0.00478    0.01786
 46 Pd   -0.01723    0.00018    0.04645
 47 Pd   -0.00094   -0.00496   -0.00091
 48 Pd    0.00373   -0.00662   -0.02671
 49 Pd   -0.00815    0.00466   -0.02884
 50 Pd    0.01128    0.02067   -0.03663
 51 Au   -0.00391   -0.02584   -0.13565
 52 Pd   -0.03895   -0.03995   -0.05046
 53 Au    0.02393   -0.00149   -0.14493
 54 Pd    0.01856   -0.06683   -0.04885
 55 Au    0.02197    0.01090   -0.04570
 56 Au    0.00500    0.03349    0.00845
 57 Pd   -0.03843   -0.06130    0.04452
 58 Pd   -0.01600   -0.01301   -0.03149
 59 Au    0.00938   -0.04233   -0.00315
 60 Pd    0.01567   -0.02288    0.03494
 61 Pd    0.02514   -0.00338    0.04160
 62 Pd    0.00724    0.00612    0.01915
 63 Pd   -0.00578    0.01043    0.01936

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702918    0.000213   10.019319    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114576    2.424530    9.992060    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.547783   -0.000609   10.016525    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983062    2.430130   10.007515    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.387522    3.267066   12.298393    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.964200    0.822499   12.319341    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.559977    3.239276   12.284817    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.130227    0.808326   12.295860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.564041    1.607486   14.618996    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.983831    4.092941   14.627273    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.385442    1.623795   14.606190    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788525    4.096876   14.613552    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.203009    4.901440   16.970670    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.807242    2.475614   16.926493    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379573    4.903717   16.962412    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964551    2.476619   16.955325    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.571451    4.885589    9.872736    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.987384    7.395483   10.005878    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.408822    4.909786   10.012516    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801107    7.370557   10.019703    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.201704    8.213621   12.310541    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.776019    5.729509   12.319504    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.385291    8.191827   12.303915    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984243    5.739861   12.295846    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.393921    6.556721   14.623636    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.812714    8.993036   14.613786    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.178699    6.571842   14.629546    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.618273    9.028759   14.621954    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.403813    0.003987   17.036059    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626902    7.357524   16.975877    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.527112    0.017689   17.045828    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.775623    7.352985   17.047538    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367035    0.032487   10.009127    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.794605    2.449580   10.008392    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.868065    0.027810   10.008500    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.269556    2.454886    9.993945    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.696432    3.239599   12.273115    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.273992    0.817315   12.292595    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.188404    3.251358   12.301149    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792821    0.825710   12.314547    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.178420    1.632351   14.616285    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.594834    4.086763   14.651224    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.710365    1.612999   14.634531    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.141415    4.083048   14.663623    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.551197    4.931291   16.996489    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119954    2.465540   16.994076    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.698578    4.914141   17.010489    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267403    2.442113   16.985713    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.191325    4.898282    9.979617    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606576    7.400418    9.977091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680257    4.892073    9.954140    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.107546    7.409863    9.870484    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.546118    8.213066   12.295069    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.145012    5.736991   12.284043    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.046971    8.241586   12.298193    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.601624    5.742773   12.275133    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.046249    6.600998   14.669450    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.466005    9.034389   14.617748    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.563491    6.568635   14.641363    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.956249    8.993454   14.636793    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685642    0.000404   16.984435    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943103    7.360933   16.974444    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.873860    0.007942   16.961769    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.152676    7.367950   16.981460    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 00:15:58  -185.806488  -2.58
iter:   2 00:19:14  -186.243781  -2.56  -2.33
iter:   3 00:22:29  -186.171340c -2.91  -2.31
iter:   4 00:25:46  -184.992314  -3.61  -2.29
iter:   5 00:29:03  -184.981588  -4.46  -3.07
iter:   6 00:32:12  -184.975472c -4.45  -3.16
iter:   7 00:35:39  -184.971807c -5.07  -3.28
iter:   8 00:39:04  -184.970511c -5.04  -3.41
iter:   9 00:42:29  -184.970304c -5.51  -3.53
iter:  10 00:45:52  -184.971024c -5.71  -3.55
iter:  11 00:49:13  -184.969727c -5.73  -3.57
iter:  12 00:52:39  -184.969230c -5.91  -3.81
iter:  13 00:56:04  -184.969066c -6.22  -3.93
iter:  14 00:59:29  -184.969150c -6.62  -4.02c
iter:  15 01:02:54  -184.968755c -6.63  -4.10c
iter:  16 01:06:20  -184.968867c -6.63  -4.03c
iter:  17 01:09:47  -184.968634c -6.79  -4.13c
iter:  18 01:13:15  -184.968544c -7.16  -4.30c
iter:  19 01:16:43  -184.968553c -7.26  -4.37c
iter:  20 01:20:14  -184.968671c -7.01  -4.48c
iter:  21 01:23:44  -184.968554c -7.59c -4.65c

Converged after 21 iterations.

Dipole moment: (-27.984403, -3.837286, -0.014189) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -329.730751
Potential:      +54.585672
External:        +0.000000
XC:             +96.492170
Entropy (-ST):   -3.505635
Local:           -4.562827
--------------------------
Free energy:   -186.721372
Extrapolated:  -184.968554

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45564    1.43639
  0   478     -0.43814    1.36293
  0   479     -0.42912    1.32313
  0   480     -0.42053    1.28417

  1   477     -0.38605    1.11922
  1   478     -0.36264    1.00273
  1   479     -0.35879    0.98348
  1   480     -0.34479    0.91371


Fermi level: -0.36209

No gap

Forces in eV/Ang:
  0 Pd   -0.00788    0.00155   -0.01395
  1 Pd    0.00163    0.02500   -0.01704
  2 Pd   -0.00313    0.01040   -0.02157
  3 Pd   -0.02331    0.04377   -0.05030
  4 Pd   -0.01556    0.00503    0.02316
  5 Pd   -0.02250   -0.02504    0.05038
  6 Pd   -0.04542    0.03483   -0.04175
  7 Pd    0.01285    0.02365    0.05715
  8 Pd   -0.04944    0.01494    0.04307
  9 Au   -0.00229    0.02704   -0.00876
 10 Pd   -0.00566    0.00709    0.02856
 11 Pd   -0.00869    0.00944   -0.00105
 12 Pd    0.00826    0.01318   -0.00995
 13 Pd   -0.00718   -0.01097   -0.02701
 14 Pd   -0.00336   -0.00053   -0.01148
 15 Pd   -0.00670   -0.01640   -0.00195
 16 Au   -0.00311   -0.00827   -0.07766
 17 Pd   -0.01599   -0.00757   -0.02990
 18 Pd   -0.02210   -0.00239   -0.03277
 19 Pd   -0.00779   -0.00667   -0.00268
 20 Pd    0.03508   -0.00398    0.06847
 21 Pd    0.00976    0.01872    0.01969
 22 Pd   -0.00665   -0.02724    0.04364
 23 Pd   -0.01022   -0.00518   -0.02182
 24 Pd   -0.02991   -0.03416    0.03113
 25 Pd    0.01943    0.02647    0.09527
 26 Pd    0.02947   -0.01128    0.05540
 27 Pd    0.01785   -0.03043    0.05516
 28 Au   -0.00709   -0.00206    0.04343
 29 Pd   -0.00015   -0.00119    0.01443
 30 Au   -0.00078    0.01028    0.06022
 31 Au    0.01485   -0.00527    0.06649
 32 Pd    0.02348   -0.04162   -0.04938
 33 Pd    0.00898    0.01209   -0.05588
 34 Pd   -0.00575   -0.01813   -0.03845
 35 Pd    0.01580    0.01634   -0.00899
 36 Pd    0.01624    0.02484   -0.02503
 37 Pd    0.00440    0.01130    0.01566
 38 Pd    0.04479    0.03044   -0.01419
 39 Pd    0.00419   -0.02098    0.02255
 40 Pd    0.04128   -0.00222   -0.00200
 41 Au    0.01182    0.02288    0.04028
 42 Au    0.01845    0.00782    0.04547
 43 Au    0.00279    0.04569   -0.00004
 44 Pd   -0.00725   -0.01660   -0.00122
 45 Pd   -0.00271    0.00115    0.01249
 46 Pd   -0.00646    0.01606   -0.00361
 47 Pd    0.00994    0.01156   -0.01040
 48 Pd    0.04272    0.00776   -0.00473
 49 Pd    0.02270   -0.02215   -0.02910
 50 Pd    0.00255    0.00424   -0.03424
 51 Au   -0.00301   -0.00534   -0.08237
 52 Pd   -0.03312   -0.01694   -0.00573
 53 Au   -0.00879   -0.01080   -0.06613
 54 Pd    0.00835   -0.04607   -0.01312
 55 Au    0.01182   -0.00271   -0.03362
 56 Au    0.03453   -0.01740    0.00738
 57 Pd    0.00822   -0.04869    0.02196
 58 Pd   -0.03998   -0.00359   -0.02643
 59 Au   -0.05876   -0.01407    0.00331
 60 Pd    0.01027    0.00454    0.02865
 61 Pd    0.00245    0.00432    0.01850
 62 Pd   -0.00184   -0.00519   -0.00206
 63 Pd   -0.03098   -0.00469   -0.01418

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702267    0.000671   10.018423    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.115223    2.422445    9.983328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549207    0.001312   10.013802    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.984573    2.432303    9.997677    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384806    3.266196   12.298461    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.962712    0.819920   12.326471    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.554617    3.246579   12.271333    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.131715    0.810515   12.303933    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.557984    1.606240   14.629817    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.981241    4.096699   14.623184    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383450    1.620546   14.611688    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.786867    4.099293   14.608953    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201908    4.902037   16.974026    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806804    2.477011   16.915612    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.379232    4.902203   16.963812    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.965147    2.475811   16.953957    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.574077    4.882978    9.835913    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.986593    7.397002   10.001211    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.410833    4.907804   10.007551    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.802494    7.368553   10.022067    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.207440    8.213987   12.318731    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.777629    5.730723   12.322587    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383951    8.190101   12.311781    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978655    5.736906   12.283318    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.392236    6.555279   14.633580    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.816750    8.994146   14.637360    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.179865    6.572884   14.641215    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.619187    9.027462   14.641373    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.404445    0.003771   17.058114    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622523    7.358457   16.983670    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.525451    0.019511   17.073272    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.773427    7.352545   17.077999    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369958    0.032763   10.000519    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795840    2.448959    9.997054    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.865979    0.030585   10.001389    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.267506    2.457440    9.986186    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.698454    3.243891   12.269097    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274168    0.817677   12.296544    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.193794    3.255094   12.297641    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.792774    0.822939   12.314234    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.184958    1.630623   14.613244    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.599877    4.091612   14.656842    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713790    1.613717   14.643665    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.140498    4.090137   14.665695    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.553266    4.930823   17.006307    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118466    2.467201   17.004088    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696085    4.915529   17.020511    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267257    2.440537   16.989547    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.193134    4.895819    9.972183    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606085    7.402384    9.966609    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.680376    4.892239    9.939783    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.105587    7.410156    9.832829    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.537778    8.209656   12.284413    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.145750    5.736421   12.259084    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050480    8.233506   12.287777    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.606452    5.743468   12.267904    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.049993    6.598033   14.669778    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.464147    9.029452   14.623636    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.558460    6.566372   14.635796    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.950484    8.990649   14.638746    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685875   -0.001321   16.994721    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.943700    7.359738   16.983900    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.875531    0.008660   16.963519    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.153354    7.368150   16.986993    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 01:28:45  -186.146732  -2.44
iter:   2 01:32:16  -186.109802  -2.45  -2.24
iter:   3 01:35:42  -186.182311c -2.98  -2.40
iter:   4 01:39:10  -185.018377  -3.57  -2.25
iter:   5 01:42:42  -185.003303  -4.39  -2.98
iter:   6 01:46:10  -184.995454c -4.45  -3.08
iter:   7 01:49:32  -184.990436c -4.75  -3.20
iter:   8 01:52:56  -184.989603c -5.06  -3.37
iter:   9 01:56:24  -184.989184c -5.63  -3.45
iter:  10 01:59:50  -184.989161c -5.44  -3.52
iter:  11 02:03:18  -184.991036c -5.45  -3.54
iter:  12 02:06:43  -184.988439c -5.85  -3.55
iter:  13 02:10:10  -184.988052c -6.19  -3.84
iter:  14 02:13:36  -184.987952c -6.54  -3.87
iter:  15 02:17:01  -184.987955c -6.46  -3.95
iter:  16 02:20:24  -184.987505c -6.51  -3.96
iter:  17 02:23:46  -184.987724c -6.56  -4.11c
iter:  18 02:27:11  -184.987454c -6.64  -4.07c
iter:  19 02:30:32  -184.987449c -7.05  -4.22c
iter:  20 02:33:57  -184.987466c -6.98  -4.38c
iter:  21 02:37:21  -184.987505c -7.37  -4.51c
iter:  22 02:40:45  -184.987473c -7.69c -4.57c

Converged after 22 iterations.

Dipole moment: (-29.095894, -4.410083, -0.011719) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -336.697645
Potential:      +60.354034
External:        +0.000000
XC:             +97.688028
Entropy (-ST):   -3.498616
Local:           -4.582582
--------------------------
Free energy:   -186.736781
Extrapolated:  -184.987473

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46006    1.43796
  0   478     -0.44354    1.36882
  0   479     -0.43286    1.32181
  0   480     -0.42357    1.27958

  1   477     -0.38870    1.11239
  1   478     -0.36707    1.00472
  1   479     -0.36275    0.98314
  1   480     -0.34794    0.90933


Fermi level: -0.36612

No gap

Forces in eV/Ang:
  0 Pd   -0.00547    0.00181    0.02203
  1 Pd   -0.00945    0.02962   -0.00027
  2 Pd   -0.00618    0.00417    0.02043
  3 Pd   -0.01817    0.02233   -0.01409
  4 Pd    0.00666   -0.01634   -0.00708
  5 Pd   -0.01096   -0.01111    0.02153
  6 Pd   -0.01789   -0.00690   -0.00471
  7 Pd    0.00412    0.00166    0.02888
  8 Pd   -0.01177    0.04560    0.01724
  9 Au   -0.01355   -0.00854   -0.00437
 10 Pd    0.00718    0.01004    0.00506
 11 Pd    0.01999   -0.01320    0.00555
 12 Pd    0.00241    0.00924   -0.00832
 13 Pd    0.00176   -0.02292   -0.00104
 14 Pd   -0.00225    0.00247   -0.01262
 15 Pd   -0.01387   -0.01115    0.00770
 16 Au   -0.01455    0.01021   -0.02847
 17 Pd   -0.01359   -0.01123   -0.02916
 18 Pd   -0.02026    0.00235   -0.02256
 19 Pd   -0.01326    0.00646    0.01965
 20 Pd    0.00530    0.00414    0.06734
 21 Pd    0.00270    0.02279    0.01023
 22 Pd    0.00923   -0.01777    0.03571
 23 Pd    0.02179    0.01066    0.00166
 24 Pd   -0.02110   -0.00604    0.01242
 25 Pd   -0.01340   -0.00158    0.04685
 26 Pd    0.01895   -0.01413    0.02980
 27 Pd    0.03421   -0.02632    0.00734
 28 Au   -0.00275   -0.00070    0.00333
 29 Pd    0.02661   -0.00796    0.01728
 30 Au    0.00978    0.01066    0.03405
 31 Au    0.01985   -0.01329    0.01350
 32 Pd    0.00553   -0.03484   -0.01495
 33 Pd    0.00037    0.01907   -0.00757
 34 Pd    0.00809   -0.02814   -0.01961
 35 Pd    0.03499   -0.00232    0.01693
 36 Pd    0.00647   -0.00743   -0.01812
 37 Pd    0.01515    0.00712   -0.02213
 38 Pd    0.01355    0.01023   -0.01090
 39 Pd   -0.00735    0.00378    0.01933
 40 Pd    0.00688    0.02189   -0.00343
 41 Au   -0.02757   -0.00621    0.00856
 42 Au   -0.00807    0.00911    0.01600
 43 Au    0.02375    0.00398   -0.01181
 44 Pd   -0.01887   -0.01441   -0.03936
 45 Pd    0.00133    0.01040    0.00004
 46 Pd    0.00683    0.01829   -0.01654
 47 Pd    0.00767    0.02326   -0.01302
 48 Pd    0.03733    0.02485    0.01062
 49 Pd    0.02117   -0.02889   -0.01182
 50 Pd    0.00435   -0.00179   -0.04528
 51 Au    0.01215   -0.00863   -0.02646
 52 Pd   -0.00044    0.00198    0.00740
 53 Au   -0.00476   -0.00717   -0.02811
 54 Pd   -0.01007   -0.00170    0.01863
 55 Au   -0.02355   -0.00004   -0.00759
 56 Au    0.00354    0.01112   -0.00123
 57 Pd   -0.00730   -0.01607    0.00037
 58 Pd   -0.01268    0.00726   -0.01486
 59 Au   -0.01601   -0.01677    0.00289
 60 Pd   -0.00035    0.00755    0.02108
 61 Pd   -0.01175    0.00667   -0.01369
 62 Pd   -0.01405   -0.00791    0.00113
 63 Pd   -0.03687   -0.01196   -0.02677

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701588    0.001067   10.021349    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114323    2.424543    9.979724    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.549155    0.002365   10.015997    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983711    2.434632    9.993109    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.384895    3.263500   12.296720    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.961440    0.818314   12.330560    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551456    3.248207   12.266113    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.132329    0.810781   12.309387    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.555568    1.611094   14.635820    ( 0.0000,  0.0000,  0.0000)
   9 Au     7.978215    4.096280   14.621016    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.383490    1.620017   14.614200    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.788824    4.098419   14.607639    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201373    4.903182   16.974950    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.806982    2.474953   16.911522    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.378893    4.901918   16.963163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963865    2.474418   16.954279    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.573183    4.883830    9.818693    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.984738    7.396333    9.996330    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.409831    4.907286   10.003449    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.801736    7.368737   10.025799    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.209472    8.214720   12.328675    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.778454    5.733543   12.324581    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.384776    8.188159   12.318578    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.978903    5.736941   12.278395    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389880    6.555182   14.639001    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815941    8.993450   14.651422    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.182038    6.571825   14.648551    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.623373    9.024794   14.649941    ( 0.0000,  0.0000,  0.0000)
  28 Au     9.404340    0.003635   17.066566    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623789    7.358193   16.989037    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.526177    0.021089   17.087608    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.774542    7.351066   17.090880    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371184    0.029818    9.996377    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.796137    2.450731    9.992826    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.866223    0.028751    9.996898    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.270509    2.457684    9.984958    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699605    3.244530   12.266536    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.276172    0.818277   12.295264    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196563    3.257189   12.295206    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.791654    0.822930   12.315638    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.187741    1.632492   14.611529    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.599244    4.092599   14.658465    ( 0.0000,  0.0000,  0.0000)
  42 Au     3.713270    1.615130   14.648260    ( 0.0000,  0.0000,  0.0000)
  43 Au     5.142359    4.092646   14.664698    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.552016    4.929286   17.005597    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118013    2.469270   17.008150    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.696098    4.917868   17.022756    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.267974    2.442412   16.989889    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.197203    4.897638    9.970162    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.607954    7.400309    9.961284    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681259    4.892197    9.928611    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.106537    7.408867    9.815769    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.534877    8.208702   12.280350    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.145383    5.735689   12.246278    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.050697    8.230578   12.285672    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.605979    5.743759   12.265759    ( 0.0000,  0.0000,  0.0000)
  56 Au    15.050796    6.597554   14.668601    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462011    9.027087   14.625898    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.555719    6.565989   14.632137    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.948296    8.988220   14.640025    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.685635   -0.001428   17.000914    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.942511    7.359945   16.985744    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.874503    0.008113   16.964434    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.149973    7.366963   16.986661    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 02:45:43  -185.293890  -3.05
iter:   2 02:49:13  -186.693956  -2.93  -2.56
iter:   3 02:52:34  -185.185362  -3.18  -2.24
iter:   4 02:55:57  -184.999344  -4.09  -2.69
iter:   5 02:59:21  -184.998841c -4.71  -3.33
iter:   6 03:02:46  -184.994594c -5.15  -3.31
iter:   7 03:06:13  -184.993248c -5.19  -3.50
iter:   8 03:09:38  -184.993149c -5.73  -3.70
iter:   9 03:13:02  -184.993493c -6.06  -3.74
iter:  10 03:16:27  -184.992810c -6.17  -3.81
iter:  11 03:19:49  -184.993000c -5.86  -3.81
iter:  12 03:23:13  -184.992715c -6.55  -4.08c
iter:  13 03:26:37  -184.992742c -6.75  -4.14c
iter:  14 03:30:03  -184.992650c -6.80  -4.18c
iter:  15 03:33:29  -184.992653c -6.89  -4.35c
iter:  16 03:36:53  -184.992383c -7.06  -4.29c
iter:  17 03:40:17  -184.992463c -7.29  -4.56c
iter:  18 03:43:40  -184.992446c -7.59c -4.64c

Converged after 18 iterations.

Dipole moment: (-29.076686, -4.430307, -0.010008) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13714996.335761)

Kinetic:       -339.495782
Potential:      +62.657862
External:        +0.000000
XC:             +98.179167
Entropy (-ST):   -3.495435
Local:           -4.585976
--------------------------
Free energy:   -186.740163
Extrapolated:  -184.992446

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46161    1.43764
  0   478     -0.44583    1.37171
  0   479     -0.43445    1.32163
  0   480     -0.42504    1.27884

  1   477     -0.38955    1.10855
  1   478     -0.36890    1.00571
  1   479     -0.36462    0.98433
  1   480     -0.34959    0.90942


Fermi level: -0.36775

No gap

Forces in eV/Ang:
  0 Pd    0.00721   -0.00803    0.02929
  1 Pd   -0.00094    0.01338    0.01132
  2 Pd   -0.00561   -0.00691    0.04179
  3 Pd   -0.01357    0.00119    0.01282
  4 Pd    0.00629   -0.00160   -0.00851
  5 Pd   -0.00356    0.00014    0.00530
  6 Pd    0.00901   -0.01733    0.00128
  7 Pd    0.00227   -0.00637    0.01919
  8 Pd    0.00569   -0.00780   -0.00181
  9 Au    0.02838   -0.00473   -0.01273
 10 Pd    0.00339    0.00806   -0.00602
 11 Pd   -0.00904   -0.00641    0.00164
 12 Pd    0.00012   -0.00216   -0.00291
 13 Pd    0.00338   -0.01547    0.01477
 14 Pd   -0.00580   -0.00291   -0.01813
 15 Pd   -0.00426    0.00011    0.01053
 16 Au   -0.00413    0.00537    0.00698
 17 Pd    0.00238   -0.00560   -0.00666
 18 Pd   -0.00914    0.00764   -0.00250
 19 Pd   -0.00556    0.01704    0.03158
 20 Pd   -0.00665    0.00697    0.03578
 21 Pd   -0.00711    0.00217    0.00701
 22 Pd    0.00518   -0.00222    0.00836
 23 Pd    0.02060    0.00312    0.01101
 24 Pd    0.00152   -0.01729   -0.00109
 25 Pd    0.00248    0.00714    0.01668
 26 Pd   -0.00498   -0.00269    0.01056
 27 Pd   -0.00482    0.01191   -0.00904
 28 Au   -0.00038    0.00245   -0.01412
 29 Pd    0.02429   -0.00420    0.01040
 30 Au    0.00583    0.00174   -0.00111
 31 Au    0.01174   -0.00441   -0.01231
 32 Pd   -0.00321   -0.01705    0.01751
 33 Pd    0.00489    0.00690    0.01730
 34 Pd    0.00353   -0.01578    0.00355
 35 Pd    0.01859   -0.00915    0.01756
 36 Pd    0.00049   -0.00793   -0.00187
 37 Pd    0.00055   -0.00512   -0.01025
 38 Pd   -0.00701   -0.00446   -0.01207
 39 Pd    0.00184    0.00218   -0.00115
 40 Pd   -0.00853   -0.00367   -0.00716
 41 Au   -0.00515   -0.00534   -0.00987
 42 Au   -0.00769   -0.00415   -0.00521
 43 Au   -0.01335   -0.00222   -0.02494
 44 Pd   -0.01090   -0.00241   -0.04142
 45 Pd   -0.00079    0.00753   -0.00885
 46 Pd    0.00775    0.00595   -0.02913
 47 Pd    0.00074    0.01825   -0.00720
 48 Pd    0.01155    0.02034    0.01611
 49 Pd    0.00681   -0.01089    0.01708
 50 Pd   -0.00174   -0.00228   -0.02053
 51 Au    0.00814    0.00285    0.01005
 52 Pd    0.01428    0.01346    0.01114
 53 Au   -0.00138   -0.00232   -0.00281
 54 Pd   -0.01035    0.01798    0.01191
 55 Au   -0.01283    0.00037   -0.00310
 56 Au   -0.00406   -0.00604   -0.01263
 57 Pd    0.00821    0.01358   -0.01410
 58 Pd   -0.00154    0.00823   -0.01775
 59 Au   -0.01129    0.01403   -0.00286
 60 Pd   -0.00327    0.00651    0.00560
 61 Pd   -0.01504    0.00083   -0.02068
 62 Pd   -0.01207   -0.00466   -0.00578
 63 Pd   -0.01820   -0.00774   -0.02613

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    60.896    60.895   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    341.496   341.496   1.1% |
Hamiltonian:                                37.269     0.163   0.0% |
 Atomic:                                     4.048     1.878   0.0% |
  XC Correction:                             2.170     2.170   0.0% |
 Calculate atomic Hamiltonians:             25.701    25.701   0.1% |
 Communicate:                                0.088     0.088   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.112     0.112   0.0% |
 XC 3D grid:                                 7.155     7.155   0.0% |
LCAO initialization:                       280.426     0.422   0.0% |
 LCAO eigensolver:                          11.819     0.005   0.0% |
  Calculate projections:                     0.229     0.229   0.0% |
  DenseAtomicCorrection:                     0.167     0.167   0.0% |
  Distribute overlap matrix:                 0.020     0.020   0.0% |
  Orbital Layouts:                           1.701     1.701   0.0% |
  Potential matrix:                          9.616     9.616   0.0% |
  Sum over cells:                            0.079     0.079   0.0% |
 LCAO to grid:                             265.204   265.204   0.8% |
 Set positions (LCAO WFS):                   2.981     0.734   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.622     1.622   0.0% |
  ST tci:                                    0.508     0.508   0.0% |
  mktci:                                     0.112     0.112   0.0% |
PWDescriptor:                                0.685     0.685   0.0% |
Redistribute:                                0.094     0.094   0.0% |
SCF-cycle:                               30577.052   919.244   2.9% ||
 Davidson:                               26888.982  5858.178  18.7% |------|
  Apply H:                                1944.792  1904.666   6.1% |-|
   HMM T:                                   40.126    40.126   0.1% |
  Subspace diag:                          4288.288     0.052   0.0% |
   calc_h_matrix:                         2820.774   857.415   2.7% ||
    Apply H:                              1963.359  1919.140   6.1% |-|
     HMM T:                                 44.220    44.220   0.1% |
   diagonalize:                             74.742    74.742   0.2% |
   rotate_psi:                            1392.719  1392.719   4.4% |-|
  calc. matrices:                         9381.176  5533.508  17.6% |------|
   Apply H:                               3847.668  3768.787  12.0% |----|
    HMM T:                                  78.881    78.881   0.3% |
  diagonalize:                            2635.457  2635.457   8.4% |--|
  rotate_psi:                             2781.090  2781.090   8.9% |---|
 Density:                                 1764.584     0.011   0.0% |
  Atomic density matrices:                   3.897     3.897   0.0% |
  Mix:                                     684.393   684.393   2.2% ||
  Multipole moments:                         0.208     0.208   0.0% |
  Pseudo density:                         1076.076  1076.066   3.4% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              902.788     4.442   0.0% |
  Atomic:                                  127.202    75.102   0.2% |
   XC Correction:                           52.099    52.099   0.2% |
  Calculate atomic Hamiltonians:           589.964   589.964   1.9% ||
  Communicate:                               1.858     1.858   0.0% |
  Poisson:                                   2.746     2.746   0.0% |
  XC 3D grid:                              176.577   176.577   0.6% |
 Orthonormalize:                           101.454     0.004   0.0% |
  calc_s_matrix:                            17.240    17.240   0.1% |
  inverse-cholesky:                          1.281     1.281   0.0% |
  projections:                              54.730    54.730   0.2% |
  rotate_psi_s:                             28.198    28.198   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     111.090   111.090   0.4% |
-------------------------------------------------------------------
Total:                                             31409.011 100.0%

Memory usage: 2.07 GiB
Date: Tue Mar 28 03:44:39 2023
