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

User:   lacmarco@node046.cluster
Date:   Mon Mar 27 15:19:04 2023
Arch:   x86_64
Pid:    89664
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: -13335619.218556

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: 254.09 MiB
  Calculator: 1163.55 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: 1052.58 MiB
      Arrays psit_nG: 486.30 MiB
      Eigensolver: 542.35 MiB
      Projections: 5.12 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: 732
Number of bands in calculation: 583
Number of valence electrons: 964
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Pd     Au     Pd               
                 Pd     Pd    PPd    PPd    Pd     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Au     Au    PAu    PPd    Pd     Au                 
                          Pd     Pd     Au     Au           
               Pd    APd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Pd    PPd    PPd    PAu    Pd                    
                                                            
            Pd     Pd     Au     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 Au     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 Pd     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 Pd     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 Au    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Au    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 Pd     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 Au    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 Pd     3.702272    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  43 Pd     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 Pd     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 Au    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 Pd    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 Pd     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Au     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 Au     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 15:26:06  -240.871673
iter:   2 15:28:30  -223.704914  -1.32  -1.20
iter:   3 15:30:55  -213.629831  -1.33  -1.27
iter:   4 15:33:19  -235.573380  -0.72  -1.34
iter:   5 15:35:44  -198.951168  -1.16  -1.42
iter:   6 15:38:09  -190.730708  -1.95  -1.77
iter:   7 15:40:35  -189.321184  -2.34  -1.81
iter:   8 15:43:01  -188.891379  -2.04  -1.87
iter:   9 15:45:29  -186.445686  -2.43  -1.91
iter:  10 15:47:55  -186.109906  -2.93  -2.07
iter:  11 15:50:16  -185.937984  -2.81  -2.12
iter:  12 15:52:20  -185.765505c -3.34  -2.25
iter:  13 15:54:26  -185.819882c -3.18  -2.33
iter:  14 15:56:32  -185.874150c -3.40  -2.44
iter:  15 15:59:30  -185.584424c -3.47  -2.45
iter:  16 16:02:25  -185.549236c -3.77  -2.68
iter:  17 16:04:50  -185.528863c -3.91  -2.87
iter:  18 16:07:16  -185.516542c -4.36  -2.98
iter:  19 16:09:43  -185.513917c -4.77  -3.12
iter:  20 16:12:10  -185.514187c -4.88  -3.18
iter:  21 16:14:38  -185.511581c -5.19  -3.20
iter:  22 16:17:04  -185.509655c -5.18  -3.30
iter:  23 16:19:31  -185.510441c -5.36  -3.40
iter:  24 16:21:58  -185.509297c -5.65  -3.47
iter:  25 16:24:27  -185.509359c -5.85  -3.54
iter:  26 16:26:52  -185.509585c -5.95  -3.64
iter:  27 16:29:19  -185.509510c -6.04  -3.65
iter:  28 16:31:46  -185.509241c -6.25  -3.74
iter:  29 16:34:11  -185.509420c -6.10  -3.85
iter:  30 16:36:35  -185.509226c -6.52  -3.90
iter:  31 16:38:59  -185.509317c -6.42  -3.98
iter:  32 16:41:23  -185.509358c -6.73  -4.09c
iter:  33 16:43:49  -185.509264c -6.82  -4.04c
iter:  34 16:46:15  -185.509256c -7.14  -4.21c
iter:  35 16:48:39  -185.509176c -7.03  -4.26c
iter:  36 16:51:05  -185.509086c -6.90  -4.39c
iter:  37 16:53:34  -185.509078c -7.54c -4.44c

Converged after 37 iterations.

Dipole moment: (-27.592597, -0.919725, -0.004522) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -309.509248
Potential:      +33.009845
External:        +0.000000
XC:             +97.493393
Entropy (-ST):   -3.628019
Local:           -4.689058
--------------------------
Free energy:   -187.323088
Extrapolated:  -185.509078

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45273    1.43258
  0   481     -0.44182    1.38721
  0   482     -0.42088    1.29478
  0   483     -0.41168    1.25223

  1   480     -0.38560    1.12672
  1   481     -0.35950    0.99692
  1   482     -0.34990    0.94893
  1   483     -0.34189    0.90910


Fermi level: -0.36012

No gap

Forces in eV/Ang:
  0 Pd   -0.08813    0.13875    0.08841
  1 Pd   -0.13032   -0.04422    0.08212
  2 Pd   -0.00754    0.11187   -0.10051
  3 Au   -0.01858    0.00288   -0.43586
  4 Pd    0.02376    0.22439    0.24556
  5 Pd   -0.16556    0.18435    0.22643
  6 Pd   -0.02685   -0.06716    0.20714
  7 Pd   -0.10633    0.16732    0.08444
  8 Pd    0.02273    0.15896   -0.23771
  9 Pd    0.02653   -0.00261   -0.06815
 10 Pd   -0.06695    0.09120    0.06817
 11 Pd   -0.19879   -0.00388   -0.02836
 12 Pd   -0.02995   -0.08833    0.02884
 13 Pd   -0.10071    0.11246   -0.10315
 14 Pd   -0.05495   -0.11411   -0.11334
 15 Pd    0.05062    0.12064   -0.11287
 16 Pd    0.02309    0.07787   -0.02798
 17 Pd   -0.12180    0.01387    0.08050
 18 Pd    0.00214    0.00111    0.06232
 19 Au   -0.13211   -0.06176   -0.61513
 20 Au   -0.19769    0.29823    0.20938
 21 Pd   -0.28246   -0.27433    0.21155
 22 Pd   -0.28474    0.04808    0.19156
 23 Pd    0.13717    0.01319    0.09906
 24 Pd   -0.13802   -0.12441   -0.24250
 25 Pd   -0.08820    0.05257   -0.38780
 26 Pd   -0.07886   -0.00165    0.10517
 27 Pd    0.11462    0.04798    0.12457
 28 Pd    0.01499    0.01404   -0.07652
 29 Pd    0.20425   -0.08124   -0.06976
 30 Au    0.28626    0.17096    0.45521
 31 Au   -0.00919   -0.34683    0.44382
 32 Pd   -0.00551   -0.06164   -0.20689
 33 Pd    0.12566    0.09286   -0.04459
 34 Pd    0.10376   -0.04177   -0.02704
 35 Pd    0.02377   -0.00376    0.09601
 36 Pd    0.06740   -0.34012   -0.10852
 37 Pd    0.18244   -0.02292    0.06107
 38 Pd   -0.07792   -0.04910   -0.09978
 39 Au    0.13406    0.18501    0.02152
 40 Pd   -0.03517    0.03612   -0.08678
 41 Au   -0.02134   -0.14314    0.22404
 42 Pd    0.07785    0.00477   -0.27593
 43 Pd    0.19385   -0.08508    0.11390
 44 Pd   -0.00450   -0.00290   -0.13738
 45 Pd    0.02184    0.21810   -0.05107
 46 Pd    0.08609    0.02031    0.00509
 47 Pd    0.01941    0.13225    0.05444
 48 Pd   -0.01255   -0.19538   -0.07159
 49 Pd    0.11523    0.02640   -0.33501
 50 Pd   -0.00684   -0.12732   -0.17493
 51 Pd    0.10655    0.04342   -0.18456
 52 Pd    0.34585   -0.00698    0.05067
 53 Au    0.37995   -0.19213   -0.02307
 54 Au    0.12903    0.22278   -0.02269
 55 Au   -0.21642   -0.30073   -0.19665
 56 Pd    0.11531    0.13502    0.42999
 57 Pd   -0.02164   -0.08298    0.11003
 58 Pd    0.09163    0.00094    0.06730
 59 Pd   -0.02359   -0.13281   -0.37433
 60 Au   -0.10685    0.18479    0.48941
 61 Pd   -0.13818   -0.23234   -0.04774
 62 Au   -0.19071    0.01303    0.43381
 63 Pd   -0.04947   -0.13428   -0.09466

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.693459    0.013875   10.008841    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108004    2.452950   10.008212    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539047    0.011187    9.989949    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.956707    2.457660    9.956414    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.379705    3.298935   12.341389    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.942009    0.837559   12.339476    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.537115    3.269780   12.337547    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.110403    0.835856   12.325277    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.542074    1.654144   14.609894    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961218    4.095359   14.626850    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370635    1.647368   14.640482    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.776215    4.095232   14.630829    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.211863    4.905911   16.953382    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786023    2.468618   16.940183    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.371834    4.903333   16.939163    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.963627    2.469436   16.939211    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.542110    4.922531    9.997202    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.946385    7.373503   10.008050    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377543    4.914855   10.006232    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782883    7.365940    9.938487    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.195090    8.221063   12.337771    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.767848    5.706436   12.337988    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.348856    8.196048   12.335988    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.972282    5.735187   12.326738    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.363527    6.540551   14.609415    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.787273    9.015621   14.594885    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206972    6.552827   14.644182    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.645084    9.015162   14.646123    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.378829    0.001404   16.942846    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.654048    7.363992   16.943521    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568427    0.017096   16.996019    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.795175    7.337433   16.994880    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376778   -0.006164    9.979311    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808660    2.466658    9.995541    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.875119   -0.004177    9.997296    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.285884    2.456996   10.009601    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709012    3.242484   12.305981    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.301752    0.816832   12.322940    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.207066    3.271586   12.306855    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.809499    0.837625   12.318984    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211341    1.641860   14.624987    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631489    4.081306   14.656069    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.710057    1.638725   14.606073    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.140422    4.087112   14.645055    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.539350    4.914454   16.936760    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123220    2.479182   16.945391    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.710881    4.916775   16.951007    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285449    2.470597   16.955942    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213603    4.895206    9.992841    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645146    7.374756    9.966499    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.701587    4.902012    9.982507    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.131691    7.376459    9.981544    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.574385    8.190542   12.321900    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.159031    5.714655   12.314525    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065290    8.213518   12.314563    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.611980    5.703795   12.297168    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063918    6.566494   14.676664    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.468987    9.002067   14.644668    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548963    6.553087   14.640395    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956206    8.997083   14.596232    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691587    0.018479   16.999439    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.944747    7.348882   16.945723    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.845672    0.001303   16.993879    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.116089    7.358688   16.941032    ( 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 16:57:43  -192.579343  -1.55
iter:   2 17:00:16  -197.067283  -1.70  -1.93
iter:   3 17:02:50  -192.328688  -2.01  -1.82
iter:   4 17:05:23  -186.795287  -2.60  -1.94
iter:   5 17:08:00  -186.083896  -3.08  -2.33
iter:   6 17:10:10  -185.889666  -3.37  -2.52
iter:   7 17:12:21  -185.824374c -3.40  -2.67
iter:   8 17:14:49  -185.788251c -3.94  -2.77
iter:   9 17:18:16  -185.774950c -3.91  -2.90
iter:  10 17:21:21  -185.772390c -4.56  -3.05
iter:  11 17:24:26  -185.773509c -4.88  -3.10
iter:  12 17:27:31  -185.768562c -4.82  -3.13
iter:  13 17:30:15  -185.766161c -4.92  -3.23
iter:  14 17:32:50  -185.767432c -5.16  -3.39
iter:  15 17:35:25  -185.765775c -5.53  -3.39
iter:  16 17:38:00  -185.765675c -5.68  -3.52
iter:  17 17:40:35  -185.766378c -5.71  -3.58
iter:  18 17:43:09  -185.764459c -5.84  -3.50
iter:  19 17:45:42  -185.764191c -5.97  -3.72
iter:  20 17:48:18  -185.764187c -6.13  -3.78
iter:  21 17:50:52  -185.763855c -6.10  -3.80
iter:  22 17:53:28  -185.763897c -6.17  -3.90
iter:  23 17:56:10  -185.763969c -6.49  -3.99
iter:  24 17:58:42  -185.763850c -6.63  -3.97
iter:  25 18:01:16  -185.763866c -7.08  -4.10c
iter:  26 18:03:49  -185.763972c -6.90  -4.16c
iter:  27 18:06:23  -185.763980c -7.06  -4.21c
iter:  28 18:08:57  -185.764056c -7.21  -4.24c
iter:  29 18:11:30  -185.764112c -7.30  -4.33c
iter:  30 18:14:03  -185.764101c -7.53c -4.27c

Converged after 30 iterations.

Dipole moment: (-28.690000, -2.978506, -0.006046) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -323.998099
Potential:      +45.503702
External:        +0.000000
XC:             +99.205269
Entropy (-ST):   -3.635889
Local:           -4.657028
--------------------------
Free energy:   -187.582045
Extrapolated:  -185.764101

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45700    1.43190
  0   481     -0.44314    1.37385
  0   482     -0.42208    1.27992
  0   483     -0.41506    1.24729

  1   480     -0.39236    1.13811
  1   481     -0.36735    1.01397
  1   482     -0.35431    0.94879
  1   483     -0.34542    0.90461


Fermi level: -0.36456

No gap

Forces in eV/Ang:
  0 Pd   -0.01836    0.02386    0.07983
  1 Pd   -0.00623   -0.00587    0.03456
  2 Pd   -0.02196    0.01921   -0.00382
  3 Au    0.02151    0.02370   -0.15259
  4 Pd   -0.09433   -0.02341   -0.01681
  5 Pd    0.01592    0.15730   -0.01950
  6 Pd    0.08629   -0.02944   -0.06153
  7 Pd   -0.01581    0.04332   -0.06483
  8 Pd   -0.00788   -0.02895    0.06465
  9 Pd   -0.02017    0.01905   -0.01743
 10 Pd   -0.00602    0.00789    0.01516
 11 Pd   -0.01600   -0.01061    0.04241
 12 Pd   -0.01597   -0.06820    0.03527
 13 Pd   -0.02768    0.05292   -0.07345
 14 Pd   -0.06000   -0.05897   -0.07947
 15 Pd   -0.00194    0.08732   -0.08195
 16 Pd    0.04200   -0.01228   -0.01732
 17 Pd   -0.02828    0.00272    0.04093
 18 Pd   -0.01458   -0.02007    0.03878
 19 Au   -0.00853   -0.00523   -0.17098
 20 Au   -0.05196   -0.09724   -0.19347
 21 Pd   -0.03040    0.07278   -0.03131
 22 Pd    0.04847   -0.05216   -0.14809
 23 Pd    0.02758   -0.03606   -0.01171
 24 Pd   -0.00721    0.00254    0.04926
 25 Pd   -0.07358    0.05006    0.24810
 26 Pd   -0.03279   -0.00180    0.04238
 27 Pd   -0.01537    0.05261    0.10533
 28 Pd    0.04115    0.02482   -0.01489
 29 Pd    0.02873   -0.02666    0.02160
 30 Au   -0.04078    0.01765    0.14168
 31 Au   -0.04040    0.03166    0.14959
 32 Pd    0.00911    0.02593   -0.06895
 33 Pd    0.00510    0.01571   -0.02813
 34 Pd    0.03963   -0.00021    0.01419
 35 Pd   -0.01236   -0.02595    0.02931
 36 Pd   -0.00609    0.00618    0.00399
 37 Pd    0.01111    0.01636    0.00273
 38 Pd    0.00511   -0.04021    0.01568
 39 Au   -0.00063    0.03541   -0.04257
 40 Pd    0.00167   -0.06884    0.06437
 41 Au    0.03355    0.02544   -0.04370
 42 Pd    0.01606   -0.06664    0.05026
 43 Pd    0.00999    0.02161    0.00734
 44 Pd    0.01908   -0.01406   -0.05740
 45 Pd    0.02153    0.05811   -0.06277
 46 Pd    0.05055   -0.01763    0.06503
 47 Pd    0.00027    0.01081    0.04248
 48 Pd   -0.04709   -0.05041   -0.08857
 49 Pd    0.00720    0.01012   -0.06578
 50 Pd    0.02870   -0.04463   -0.06660
 51 Pd    0.03886    0.01312   -0.04066
 52 Pd   -0.00626   -0.00009   -0.01486
 53 Au   -0.08472    0.02251    0.03317
 54 Au    0.02202   -0.10563   -0.05037
 55 Au    0.06616    0.06075    0.00224
 56 Pd    0.02478   -0.05828   -0.08489
 57 Pd    0.08228    0.03285    0.04629
 58 Pd    0.01798   -0.01882   -0.00347
 59 Pd   -0.03499    0.04318    0.15616
 60 Au    0.02221   -0.01362    0.11138
 61 Pd   -0.02520   -0.03977   -0.08097
 62 Au   -0.01659    0.00203    0.16722
 63 Pd    0.03708   -0.04931    0.04343

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690434    0.018113   10.018275    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.105709    2.451780   10.012849    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536664    0.014601    9.988282    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.958714    2.460166    9.935013    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.370175    3.299327   12.342736    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.941579    0.856276   12.340302    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.545768    3.265865   12.333750    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.107415    0.842482   12.319587    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.541539    1.653134   14.613631    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959451    4.097312   14.624174    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.369163    1.649342   14.642921    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.772039    4.094076   14.634890    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.209821    4.897690   16.957421    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781868    2.475552   16.931228    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.364888    4.895747   16.929452    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.964064    2.480058   16.929246    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.546778    4.922235    9.995044    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.941900    7.373961   10.013330    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.376050    4.912778   10.011060    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.780327    7.364616    9.912906    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.187180    8.214694   12.320253    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.761116    5.710557   12.337395    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.350313    8.191220   12.322974    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.976887    5.731596   12.326768    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.361034    6.539245   14.611487    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.778493    9.021501   14.615843    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202560    6.552618   14.649926    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.644930    9.021250   14.658670    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.383306    0.004168   16.940329    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.659619    7.360189   16.944892    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.567791    0.021093   17.016528    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.790849    7.336355   17.016069    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377658   -0.004239    9.969515    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.810778    2.469468    9.992048    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.880558   -0.004727    9.998433    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.284896    2.454244   10.013867    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709228    3.238836   12.305027    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.305212    0.818248   12.323995    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206615    3.266777   12.307229    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.811125    0.843650   12.314820    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.211072    1.635143   14.630599    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.634715    4.082151   14.654343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712713    1.631841   14.607828    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143909    4.088291   14.647257    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.541282    4.912953   16.929044    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125739    2.487990   16.938206    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.717235    4.915193   16.957848    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.285722    2.473392   16.961056    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208538    4.887487    9.982708    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647350    7.376143    9.955416    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.704492    4.895754    9.973360    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.137085    7.378373    9.974977    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.578098    8.190445   12.320991    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.154999    5.714576   12.317691    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.069214    8.205323   12.309029    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.616143    5.706330   12.294919    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067956    6.562125   14.673246    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.477288    9.004443   14.650879    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551993    6.551138   14.640883    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.952262    8.999906   14.607781    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692552    0.019393   17.017221    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.940378    7.341805   16.936683    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841536    0.001679   17.016778    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.119328    7.351855   16.944363    ( 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 18:17:44  -186.813652  -2.45
iter:   2 18:20:10  -186.131641  -2.64  -2.35
iter:   3 18:22:21  -185.985309  -3.51  -2.68
iter:   4 18:24:36  -185.872512c -3.95  -2.65
iter:   5 18:26:59  -185.820469c -4.41  -2.85
iter:   6 18:30:13  -185.811783c -4.39  -3.16
iter:   7 18:33:27  -185.809113c -4.93  -3.29
iter:   8 18:36:38  -185.807529c -4.92  -3.38
iter:   9 18:39:41  -185.807446c -5.43  -3.51
iter:  10 18:42:43  -185.811286c -5.44  -3.54
iter:  11 18:45:16  -185.807132c -5.65  -3.40
iter:  12 18:47:41  -185.806750c -5.89  -3.62
iter:  13 18:50:10  -185.806688c -5.97  -3.76
iter:  14 18:52:38  -185.806629c -6.01  -3.82
iter:  15 18:55:06  -185.806657c -6.50  -3.92
iter:  16 18:57:33  -185.807069c -6.32  -3.98
iter:  17 19:00:02  -185.806697c -6.49  -3.84
iter:  18 19:02:32  -185.806486c -6.40  -3.96
iter:  19 19:05:00  -185.806453c -6.86  -4.22c
iter:  20 19:07:28  -185.806396c -7.04  -4.30c
iter:  21 19:10:01  -185.806403c -6.85  -4.39c
iter:  22 19:12:33  -185.806395c -7.26  -4.54c
iter:  23 19:15:06  -185.806371c -7.42c -4.43c

Converged after 23 iterations.

Dipole moment: (-29.155062, -3.136249, -0.006959) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -326.617492
Potential:      +47.600951
External:        +0.000000
XC:             +99.757105
Entropy (-ST):   -3.634026
Local:           -4.729921
--------------------------
Free energy:   -187.623383
Extrapolated:  -185.806371

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.45933    1.42810
  0   481     -0.44528    1.36904
  0   482     -0.42646    1.28510
  0   483     -0.41788    1.24522

  1   480     -0.39464    1.13333
  1   481     -0.36925    1.00717
  1   482     -0.35783    0.95011
  1   483     -0.34741    0.89834


Fermi level: -0.36782

No gap

Forces in eV/Ang:
  0 Pd    0.00689   -0.01382    0.01288
  1 Pd    0.02654    0.01827   -0.01129
  2 Pd   -0.00095    0.00596   -0.00609
  3 Au    0.01565   -0.00055   -0.10917
  4 Pd   -0.01524   -0.03515   -0.05766
  5 Pd    0.03748   -0.03921   -0.05870
  6 Pd    0.01453    0.03095   -0.07539
  7 Pd    0.04409   -0.05554    0.01445
  8 Pd   -0.02354   -0.05640    0.06382
  9 Pd   -0.03134    0.00757   -0.04812
 10 Pd    0.01750   -0.02326   -0.02904
 11 Pd    0.04758    0.00030   -0.02860
 12 Pd   -0.00359   -0.01600    0.02570
 13 Pd    0.00519    0.00186   -0.01096
 14 Pd   -0.02229    0.00794   -0.00670
 15 Pd   -0.02274    0.01531   -0.01655
 16 Pd    0.00718   -0.01064    0.00165
 17 Pd    0.00178   -0.01129   -0.00883
 18 Pd   -0.00191   -0.00827    0.00495
 19 Au    0.00772   -0.00784   -0.12629
 20 Au    0.00987   -0.00669   -0.03047
 21 Pd    0.06650    0.04833   -0.05788
 22 Pd    0.07320   -0.01149   -0.04104
 23 Pd   -0.04839   -0.00951   -0.01435
 24 Pd    0.03963    0.06281    0.05451
 25 Pd    0.00510   -0.02179    0.13516
 26 Pd   -0.02185    0.04192    0.01803
 27 Pd   -0.05296   -0.00715   -0.03113
 28 Pd    0.01141    0.02133    0.02390
 29 Pd   -0.01157   -0.01644    0.01799
 30 Au   -0.02599    0.00382    0.10561
 31 Au   -0.01294    0.01650    0.09182
 32 Pd    0.00742    0.02482   -0.00631
 33 Pd   -0.01929   -0.00839   -0.02524
 34 Pd    0.00305    0.00887    0.00084
 35 Pd   -0.01791   -0.00639   -0.01029
 36 Pd   -0.00306    0.07990    0.03753
 37 Pd   -0.02932   -0.01669    0.05354
 38 Pd   -0.00166    0.04132    0.04156
 39 Au   -0.04971   -0.04960   -0.02133
 40 Pd    0.02188   -0.03641    0.07025
 41 Au    0.01127    0.00552   -0.02912
 42 Pd   -0.01677   -0.02462    0.09040
 43 Pd   -0.02643    0.00468   -0.05568
 44 Pd    0.01172   -0.00482    0.00917
 45 Pd    0.00334   -0.00546   -0.01657
 46 Pd    0.00644   -0.01164    0.04866
 47 Pd    0.00367   -0.01714    0.02378
 48 Pd   -0.01196    0.00732   -0.02703
 49 Pd   -0.00351   -0.01169   -0.02695
 50 Pd    0.01931   -0.00489   -0.02107
 51 Pd    0.00586   -0.00840   -0.01849
 52 Pd   -0.04521    0.01042    0.02312
 53 Au   -0.02862   -0.01626   -0.03014
 54 Au   -0.04466    0.03735   -0.00559
 55 Au   -0.00869    0.03091   -0.03597
 56 Pd   -0.00963   -0.01576   -0.07599
 57 Pd    0.03327    0.01418   -0.00471
 58 Pd   -0.01345    0.00559   -0.05241
 59 Pd    0.00234    0.03455    0.13188
 60 Au   -0.00340   -0.00750    0.09310
 61 Pd    0.00885    0.01402   -0.01990
 62 Au    0.02366    0.01071    0.12772
 63 Pd    0.02449   -0.01824    0.04194

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.689288    0.019219   10.025564    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.107493    2.453524   10.014146    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535255    0.017963    9.985873    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.961879    2.461389    9.905346    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.363251    3.295958   12.336745    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.945660    0.861438   12.333766    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.552120    3.267879   12.322304    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.111540    0.838975   12.319327    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538017    1.645536   14.623168    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.954196    4.099387   14.615393    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370487    1.647605   14.640434    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.775439    4.093502   14.632647    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.208055    4.890573   16.963397    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779812    2.480129   16.924363    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.357740    4.892241   16.922747    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.961343    2.488521   16.920992    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.550363    4.921068    9.993989    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939041    7.372658   10.015300    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375025    4.910526   10.014666    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.779246    7.362390    9.877420    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.183226    8.212470   12.308283    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.765377    5.717809   12.330149    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.359721    8.187408   12.311665    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973175    5.728471   12.325374    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364555    6.546816   14.618795    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.774138    9.021718   14.643502    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196613    6.558558   14.656180    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.637968    9.023658   14.661438    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387349    0.008761   16.941979    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.662174    7.355319   16.947725    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.565633    0.024841   17.045352    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.786702    7.335856   17.043174    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379143   -0.000081    9.962194    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809920    2.470319    9.986311    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884481   -0.004007    9.998955    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281961    2.451887   10.015210    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709348    3.246226   12.309232    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303975    0.816408   12.332683    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.205620    3.269954   12.312756    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.805677    0.840813   12.309749    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213858    1.626683   14.643041    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637853    4.082418   14.650758    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.712173    1.624790   14.619934    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.143181    4.088999   14.641106    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543935    4.911468   16.925493    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.127659    2.493180   16.931788    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.722000    4.912838   16.968418    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.286523    2.473237   16.967477    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.204131    4.883278    9.973131    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648746    7.375343    9.943594    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708724    4.890986    9.964454    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.141410    7.378433    9.967701    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.575792    8.191853   12.324207    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.151351    5.710896   12.314802    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.065637    8.208020   12.305233    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.615565    5.710074   12.287248    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.069408    6.558518   14.663405    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486201    9.007151   14.654120    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.552218    6.550953   14.634013    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.950422    9.005451   14.630236    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691838    0.020019   17.043073    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938490    7.338643   16.928856    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841555    0.003508   17.049879    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124195    7.344817   16.951494    ( 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 19:18:46  -186.668707  -2.47
iter:   2 19:21:17  -188.729595  -2.53  -2.34
iter:   3 19:23:44  -186.542221  -2.79  -2.12
iter:   4 19:26:11  -185.862643  -3.71  -2.41
iter:   5 19:28:39  -185.848230  -4.35  -3.03
iter:   6 19:30:57  -185.843399c -4.67  -3.14
iter:   7 19:33:02  -185.839322c -4.81  -3.22
iter:   8 19:35:09  -185.837424c -4.87  -3.36
iter:   9 19:37:16  -185.837241c -5.45  -3.49
iter:  10 19:39:25  -185.839037c -5.60  -3.54
iter:  11 19:42:09  -185.836430c -5.56  -3.46
iter:  12 19:45:12  -185.836080c -5.80  -3.68
iter:  13 19:48:20  -185.835863c -5.93  -3.84
iter:  14 19:51:27  -185.835707c -6.45  -3.85
iter:  15 19:54:01  -185.835599c -6.65  -3.97
iter:  16 19:56:31  -185.835906c -6.52  -4.01c
iter:  17 19:59:04  -185.835383c -6.39  -3.87
iter:  18 20:01:38  -185.835354c -6.66  -4.18c
iter:  19 20:04:12  -185.835337c -7.08  -4.29c
iter:  20 20:06:44  -185.835333c -7.09  -4.35c
iter:  21 20:09:17  -185.835324c -7.32  -4.42c
iter:  22 20:11:51  -185.835359c -7.48c -4.51c

Converged after 22 iterations.

Dipole moment: (-30.655262, -4.173360, -0.006798) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -331.881887
Potential:      +51.950385
External:        +0.000000
XC:            +100.655016
Entropy (-ST):   -3.626550
Local:           -4.745599
--------------------------
Free energy:   -187.648634
Extrapolated:  -185.835359

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46125    1.42140
  0   481     -0.44888    1.36925
  0   482     -0.43076    1.28853
  0   483     -0.42008    1.23884

  1   480     -0.39595    1.12231
  1   481     -0.37075    0.99688
  1   482     -0.36169    0.95165
  1   483     -0.34957    0.89142


Fermi level: -0.37137

No gap

Forces in eV/Ang:
  0 Pd    0.01820   -0.01951   -0.01218
  1 Pd    0.02048    0.01413   -0.01267
  2 Pd    0.01549   -0.00673   -0.02372
  3 Au   -0.00055   -0.01585   -0.04782
  4 Pd    0.04786   -0.00759   -0.05554
  5 Pd   -0.01685   -0.06718   -0.05280
  6 Pd   -0.02404   -0.02994   -0.03948
  7 Pd    0.01923   -0.02503    0.08328
  8 Pd   -0.00073   -0.03273   -0.01626
  9 Pd    0.00816   -0.00912   -0.05340
 10 Pd    0.00347   -0.01703   -0.04356
 11 Pd    0.02028    0.02373   -0.05882
 12 Pd    0.00569    0.02374   -0.00858
 13 Pd    0.01371   -0.02497    0.02421
 14 Pd    0.02195    0.03800    0.00579
 15 Pd   -0.01455   -0.03787    0.00487
 16 Pd   -0.00799   -0.00361   -0.02420
 17 Pd    0.02020   -0.01379   -0.01967
 18 Pd    0.00715    0.00691   -0.02347
 19 Au    0.01846    0.00144   -0.05293
 20 Au    0.01443    0.02544    0.04085
 21 Pd    0.02537    0.01108   -0.03772
 22 Pd    0.01045    0.00753    0.06826
 23 Pd    0.00008    0.04509    0.00657
 24 Pd    0.03544    0.03252   -0.01517
 25 Pd    0.03957   -0.04371    0.01789
 26 Pd    0.00456    0.02260    0.01243
 27 Pd   -0.02788   -0.02419   -0.02151
 28 Pd   -0.01857   -0.00664    0.00819
 29 Pd   -0.01604    0.00557   -0.00925
 30 Au    0.01976   -0.02172    0.04871
 31 Au    0.02091   -0.01000    0.04732
 32 Pd   -0.00098   -0.00334   -0.00952
 33 Pd   -0.01205   -0.01392   -0.00519
 34 Pd   -0.01516    0.00403    0.00543
 35 Pd   -0.00524    0.01297    0.01346
 36 Pd   -0.00042   -0.01160    0.01153
 37 Pd   -0.01535   -0.00759    0.06829
 38 Pd   -0.02302    0.00468    0.01124
 39 Au    0.01633   -0.00073    0.01354
 40 Pd    0.00222    0.00172    0.02745
 41 Au   -0.01364    0.01553    0.04025
 42 Pd   -0.01274    0.00816    0.04241
 43 Pd   -0.01892   -0.01897   -0.03602
 44 Pd   -0.00948    0.00789    0.00784
 45 Pd   -0.01616   -0.03018    0.02555
 46 Pd   -0.02458    0.00029   -0.01326
 47 Pd    0.00581   -0.00354    0.01830
 48 Pd    0.01580    0.02469   -0.00419
 49 Pd   -0.00133   -0.00897   -0.01748
 50 Pd   -0.00425    0.01406   -0.00619
 51 Pd   -0.02342   -0.00742    0.01071
 52 Pd   -0.00591    0.00319    0.02870
 53 Au   -0.01318    0.03629   -0.07068
 54 Au   -0.04033    0.02247   -0.00298
 55 Au   -0.02976    0.02677   -0.03958
 56 Pd   -0.02993    0.03454    0.00300
 57 Pd   -0.03121   -0.01417    0.03087
 58 Pd   -0.01825    0.01642   -0.03638
 59 Pd    0.03294   -0.00366    0.03529
 60 Au   -0.00438   -0.00066    0.08430
 61 Pd    0.01078    0.03430    0.03642
 62 Au    0.00526   -0.00397    0.06709
 63 Pd   -0.00393    0.01601   -0.01135

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690567    0.018062   10.028484    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110058    2.455495   10.014103    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536221    0.018816    9.981809    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.963207    2.460371    9.885900    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.364905    3.294010   12.328179    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.944539    0.859320   12.325285    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.553159    3.263415   12.312988    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.114299    0.836624   12.328307    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.536862    1.638926   14.624789    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.953395    4.099298   14.605556    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370905    1.645447   14.634805    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777901    4.096104   14.625678    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207783    4.889551   16.964933    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.779962    2.479952   16.923266    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.356819    4.894186   16.919088    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.958851    2.488717   16.916751    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551570    4.920139    9.989980    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.939759    7.370664   10.014707    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375256    4.910250   10.013874    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.780760    7.361697    9.854817    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.181994    8.213028   12.305223    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.768050    5.722558   12.323048    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364155    8.185964   12.313671    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973470    5.732473   12.325784    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.369445    6.552673   14.619516    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.775697    9.017774   14.659302    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.194506    6.562914   14.660933    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632446    9.022859   14.662897    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387248    0.009843   16.942794    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.662153    7.353793   16.947708    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.567170    0.023954   17.064422    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.787118    7.334481   17.061845    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.379651    0.001154    9.956468    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808632    2.469453    9.983225    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884984   -0.003423   10.000154    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280233    2.452175   10.018446    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.709316    3.245850   12.311611    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.302500    0.815405   12.343960    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.202333    3.269991   12.315809    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.806774    0.841588   12.308994    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214800    1.622781   14.651451    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.637837    4.084899   14.654343    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.711084    1.622060   14.629267    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141364    4.087150   14.635423    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.543940    4.911683   16.923500    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126758    2.492920   16.931442    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.721777    4.911801   16.971342    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287538    2.473422   16.972902    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.203604    4.883367    9.967291    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.649449    7.374359    9.935468    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.710090    4.889915    9.958922    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.140925    7.378003    9.965537    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.575177    8.192597   12.328413    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.147143    5.714866   12.305864    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.060529    8.208963   12.302294    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.613012    5.715546   12.279743    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.066951    6.560672   14.659879    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.486839    9.006774   14.660647    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.550701    6.552463   14.627649    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.953102    9.007331   14.644213    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.691488    0.020164   17.065181    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.938277    7.340469   16.929019    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.841226    0.003546   17.073127    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.125904    7.343270   16.952880    ( 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 20:15:30  -186.278471  -2.84
iter:   2 20:17:55  -189.303371  -2.70  -2.49
iter:   3 20:20:22  -185.993838  -2.99  -2.08
iter:   4 20:22:48  -185.857274  -3.90  -2.80
iter:   5 20:25:13  -185.855464c -4.60  -3.24
iter:   6 20:27:24  -185.850895c -4.95  -3.27
iter:   7 20:29:28  -185.849633c -5.03  -3.43
iter:   8 20:31:33  -185.849342c -5.64  -3.59
iter:   9 20:33:35  -185.849760c -5.84  -3.62
iter:  10 20:35:36  -185.848714c -5.94  -3.63
iter:  11 20:38:35  -185.848450c -5.73  -3.76
iter:  12 20:41:35  -185.848259c -6.35  -3.99
iter:  13 20:44:30  -185.848217c -6.66  -4.02c
iter:  14 20:47:24  -185.848145c -6.69  -4.11c
iter:  15 20:50:15  -185.848286c -6.61  -4.16c
iter:  16 20:52:41  -185.848003c -6.93  -4.03c
iter:  17 20:55:05  -185.847929c -7.05  -4.33c
iter:  18 20:57:27  -185.847938c -7.38  -4.45c
iter:  19 20:59:50  -185.847917c -7.43c -4.49c

Converged after 19 iterations.

Dipole moment: (-30.936905, -4.442890, -0.006167) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -335.843020
Potential:      +55.244225
External:        +0.000000
XC:            +101.314560
Entropy (-ST):   -3.621160
Local:           -4.753102
--------------------------
Free energy:   -187.658497
Extrapolated:  -185.847917

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46248    1.41641
  0   481     -0.45172    1.37098
  0   482     -0.43286    1.28697
  0   483     -0.42206    1.23666

  1   480     -0.39729    1.11687
  1   481     -0.37221    0.99201
  1   482     -0.36402    0.95111
  1   483     -0.35188    0.89080


Fermi level: -0.37381

No gap

Forces in eV/Ang:
  0 Pd    0.01508   -0.01059    0.01321
  1 Pd    0.00031   -0.00918   -0.00409
  2 Pd    0.00011   -0.01477   -0.01473
  3 Au   -0.00527   -0.00853   -0.00249
  4 Pd    0.02458    0.00850   -0.04727
  5 Pd   -0.00754   -0.04795   -0.03817
  6 Pd   -0.02285   -0.00004   -0.01334
  7 Pd   -0.02169   -0.01978    0.05070
  8 Pd    0.01697   -0.00488   -0.02183
  9 Pd    0.01786   -0.01401   -0.02705
 10 Pd   -0.00711   -0.00191   -0.03308
 11 Pd   -0.00939    0.01532   -0.03202
 12 Pd   -0.00213    0.03059   -0.01305
 13 Pd    0.00361   -0.02117    0.01402
 14 Pd    0.02676    0.02457   -0.01369
 15 Pd   -0.00073   -0.03630   -0.00827
 16 Pd   -0.00413   -0.00066   -0.02001
 17 Pd    0.02407    0.00369   -0.00541
 18 Pd    0.00336    0.01393   -0.03198
 19 Au    0.01199    0.01694    0.01676
 20 Au   -0.00989    0.02712    0.03389
 21 Pd    0.00550   -0.00078   -0.02914
 22 Pd   -0.01372    0.03415    0.06059
 23 Pd   -0.00149    0.02122   -0.00726
 24 Pd    0.01284   -0.00398   -0.01078
 25 Pd    0.03315   -0.02252   -0.00618
 26 Pd    0.01279   -0.00276   -0.00991
 27 Pd   -0.00123   -0.00931   -0.01423
 28 Pd   -0.02130   -0.01220   -0.00017
 29 Pd   -0.00773    0.01212   -0.00291
 30 Au    0.01587   -0.01951   -0.00067
 31 Au    0.01987   -0.00924    0.00843
 32 Pd    0.00500   -0.01721    0.00180
 33 Pd    0.00076   -0.01182   -0.00414
 34 Pd   -0.00468   -0.00569    0.01769
 35 Pd    0.00914    0.00503    0.02880
 36 Pd   -0.01605   -0.01670    0.00434
 37 Pd    0.01233   -0.01046    0.02995
 38 Pd    0.01708    0.01893   -0.00396
 39 Au    0.00917   -0.03119    0.02512
 40 Pd   -0.00944    0.01512    0.02091
 41 Au   -0.01561    0.01036    0.00107
 42 Pd   -0.00845    0.01275    0.03039
 43 Pd    0.00202   -0.00402   -0.03116
 44 Pd   -0.01257    0.00738   -0.01922
 45 Pd   -0.00635   -0.03219    0.02755
 46 Pd   -0.01640    0.01343   -0.03193
 47 Pd   -0.00362   -0.00495    0.01377
 48 Pd    0.02193    0.01736    0.00487
 49 Pd   -0.00597    0.00168   -0.01566
 50 Pd   -0.01802    0.00797   -0.00194
 51 Pd   -0.01731    0.00850    0.00780
 52 Pd    0.00594    0.02051    0.01543
 53 Au    0.01741   -0.00562   -0.02975
 54 Au   -0.00123    0.05305    0.00910
 55 Au   -0.02858   -0.03322    0.00161
 56 Pd   -0.01902    0.02448    0.01340
 57 Pd   -0.03646   -0.00611    0.01457
 58 Pd   -0.01313   -0.00166   -0.00527
 59 Pd    0.02099   -0.01029    0.00527
 60 Au    0.00754   -0.00284    0.04014
 61 Pd    0.00905    0.02264    0.03884
 62 Au   -0.00375   -0.00431    0.00780
 63 Pd   -0.01522    0.01947   -0.02669

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692805    0.016478   10.032104    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110923    2.454832   10.013904    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.536231    0.017256    9.978678    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.963216    2.459241    9.878055    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.367389    3.294021   12.318817    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.943631    0.854103   12.317148    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.551580    3.261858   12.307366    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.112164    0.833601   12.336814    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.538629    1.635729   14.623512    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.955203    4.097663   14.598806    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.370086    1.644544   14.628821    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.777410    4.098773   14.619886    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.207225    4.892500   16.964123    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.780219    2.477669   16.923926    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.359349    4.897380   16.915228    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.957916    2.484988   16.913395    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.551913    4.919534    9.985938    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.942926    7.370583   10.014263    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.375576    4.911755   10.009826    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.782818    7.363733    9.848509    ( 0.0000,  0.0000,  0.0000)
  20 Au    12.179811    8.215296   12.306109    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.769538    5.725109   12.316377    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.364625    8.189378   12.320186    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.973497    5.735969   12.324663    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372685    6.554105   14.619242    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779710    9.014181   14.666906    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.195198    6.563873   14.661487    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.630273    9.022016   14.662621    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.384916    0.008882   16.942926    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.661296    7.354657   16.947693    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.568918    0.021184   17.071566    ( 0.0000,  0.0000,  0.0000)
  31 Au    10.789351    7.333578   17.070177    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.380608   -0.000352    9.954305    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808285    2.467730    9.981388    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.884945   -0.003966   10.003083    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280738    2.452581   10.023527    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.707013    3.244038   12.313105    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.303661    0.813907   12.351340    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.203801    3.272146   12.316540    ( 0.0000,  0.0000,  0.0000)
  39 Au    10.808092    0.837832   12.311521    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.213905    1.622668   14.657756    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.636222    4.087466   14.654701    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.709747    1.622048   14.637122    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.141026    4.086440   14.629483    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.542536    4.912542   16.919724    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.125919    2.489101   16.934218    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.720122    4.913030   16.968862    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.287341    2.472808   16.976882    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.205760    4.885234    9.965093    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648844    7.374385    9.930367    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708494    4.890181    9.956284    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.138900    7.379136    9.965533    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.575333    8.195592   12.331513    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.146782    5.715672   12.299679    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.058974    8.214869   12.302011    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.609465    5.713779   12.277899    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063902    6.563669   14.659027    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.483305    9.006375   14.664993    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.548634    6.552441   14.624887    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.956256    9.007244   14.651602    ( 0.0000,  0.0000,  0.0000)
  60 Au     3.692768    0.019480   17.078223    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.939230    7.343729   16.933207    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.840618    0.003019   17.083016    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.124938    7.344855   16.950440    ( 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 21:03:14  -185.990121  -3.12
iter:   2 21:05:33  -186.113079  -3.37  -2.77
iter:   3 21:07:53  -186.104411c -3.62  -2.63
iter:   4 21:10:14  -185.858898c -4.29  -2.60
iter:   5 21:12:36  -185.857498c -5.03  -3.37
iter:   6 21:15:02  -185.856161c -5.27  -3.46
iter:   7 21:17:21  -185.855397c -5.42  -3.59
iter:   8 21:19:46  -185.855315c -5.79  -3.72
iter:   9 21:22:08  -185.855130c -5.99  -3.82
iter:  10 21:24:32  -185.855910c -6.05  -3.89
iter:  11 21:26:56  -185.854822c -6.13  -3.73
iter:  12 21:29:18  -185.854845c -6.67  -4.11c
iter:  13 21:31:40  -185.854784c -6.95  -4.18c
iter:  14 21:34:02  -185.854787c -7.08  -4.24c
iter:  15 21:36:26  -185.854730c -7.13  -4.29c
iter:  16 21:38:26  -185.854748c -7.21  -4.39c
iter:  17 21:40:25  -185.854683c -7.46c -4.32c

Converged after 17 iterations.

Dipole moment: (-30.359789, -4.182675, -0.006483) |e|*Ang

Energy contributions relative to reference atoms: (reference = -13335619.218556)

Kinetic:       -337.389877
Potential:      +56.529146
External:        +0.000000
XC:            +101.570162
Entropy (-ST):   -3.618636
Local:           -4.754796
--------------------------
Free energy:   -187.664002
Extrapolated:  -185.854683

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   480     -0.46303    1.41441
  0   481     -0.45329    1.37329
  0   482     -0.43343    1.28486
  0   483     -0.42332    1.23774

  1   480     -0.39789    1.11473
  1   481     -0.37288    0.99020
  1   482     -0.36474    0.94956
  1   483     -0.35330    0.89273


Fermi level: -0.37484

No gap

Forces in eV/Ang:
  0 Pd    0.00354    0.00021    0.01579
  1 Pd   -0.00694   -0.01814    0.00560
  2 Pd   -0.00859   -0.00439   -0.00581
  3 Au   -0.00481   -0.00424    0.01738
  4 Pd    0.00645   -0.00098   -0.02860
  5 Pd   -0.01346    0.01221   -0.01743
  6 Pd   -0.00267   -0.00413    0.00024
  7 Pd   -0.01262    0.01301    0.01524
  8 Pd    0.00965    0.01926   -0.01795
  9 Pd    0.00936   -0.01073   -0.00519
 10 Pd   -0.00494    0.01843   -0.01929
 11 Pd   -0.02058   -0.01091   -0.01083
 12 Pd   -0.00469    0.00753   -0.01134
 13 Pd   -0.00979   -0.00301   -0.00303
 14 Pd    0.00427   -0.00230   -0.02107
 15 Pd    0.00416   -0.00597   -0.01772
 16 Pd   -0.00156    0.00268   -0.01324
 17 Pd    0.01338    0.01239    0.00848
 18 Pd    0.00194    0.01410   -0.02856
 19 Au    0.00081    0.01082    0.03741
 20 Au    0.00531   -0.00302    0.01423
 21 Pd   -0.02125   -0.00123   -0.01382
 22 Pd   -0.02424    0.01003    0.03697
 23 Pd    0.00473    0.00144   -0.01563
 24 Pd   -0.01249   -0.01550   -0.00230
 25 Pd    0.00721    0.00347    0.00346
 26 Pd    0.00100   -0.00805   -0.02184
 27 Pd    0.00428    0.00671   -0.01081
 28 Pd   -0.00907    0.00374    0.00182
 29 Pd   -0.00309    0.00560    0.01191
 30 Au    0.00011   -0.00276   -0.01336
 31 Au    0.00326   -0.00152   -0.00429
 32 Pd    0.00711   -0.00620   -0.00575
 33 Pd    0.01151   -0.01163    0.01061
 34 Pd    0.00866   -0.00231    0.01504
 35 Pd    0.00746   -0.01089    0.01921
 36 Pd    0.00586   -0.01550    0.00331
 37 Pd   -0.00200    0.00607    0.01481
 38 Pd   -0.01056   -0.02584   -0.01119
 39 Au    0.02237    0.03074    0.01490
 40 Pd   -0.01196    0.01597    0.00430
 41 Au   -0.00380   -0.01950    0.01386
 42 Pd    0.00151    0.01182    0.02956
 43 Pd    0.00962   -0.00983   -0.00237
 44 Pd   -0.00291   -0.00601   -0.03485
 45 Pd    0.00874   -0.00736    0.00825
 46 Pd    0.00183    0.00168   -0.03520
 47 Pd   -0.00641    0.00312    0.00025
 48 Pd    0.00723    0.00574   -0.00418
 49 Pd   -0.00212    0.00145    0.01260
 50 Pd   -0.01015    0.00457    0.00231
 51 Pd   -0.00155    0.00597    0.00924
 52 Pd    0.01199   -0.00396    0.00967
 53 Au    0.00088    0.00289   -0.00341
 54 Au   -0.00768   -0.02681    0.00222
 55 Au    0.01635    0.01729    0.00187
 56 Pd    0.00197    0.00128   -0.01485
 57 Pd   -0.00022    0.00557    0.00711
 58 Pd    0.00653   -0.00433    0.01175
 59 Pd   -0.00198   -0.00872    0.00992
 60 Au    0.00702   -0.00504    0.01217
 61 Pd    0.00457    0.00030    0.01913
 62 Au   -0.00128   -0.00187   -0.01827
 63 Pd   -0.00420    0.00493   -0.01631

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    54.344    54.343   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    263.314   263.314   1.1% |
Hamiltonian:                                30.005     0.139   0.0% |
 Atomic:                                     3.951     1.894   0.0% |
  XC Correction:                             2.058     2.058   0.0% |
 Calculate atomic Hamiltonians:             19.185    19.185   0.1% |
 Communicate:                                0.064     0.064   0.0% |
 Initialize Hamiltonian:                     0.003     0.003   0.0% |
 Poisson:                                    0.073     0.073   0.0% |
 XC 3D grid:                                 6.590     6.590   0.0% |
LCAO initialization:                       243.400     0.399   0.0% |
 LCAO eigensolver:                          10.111     0.003   0.0% |
  Calculate projections:                     0.149     0.149   0.0% |
  DenseAtomicCorrection:                     0.110     0.110   0.0% |
  Distribute overlap matrix:                 0.012     0.012   0.0% |
  Orbital Layouts:                           1.776     1.776   0.0% |
  Potential matrix:                          7.970     7.970   0.0% |
  Sum over cells:                            0.092     0.092   0.0% |
 LCAO to grid:                             230.741   230.741   1.0% |
 Set positions (LCAO WFS):                   2.148     0.448   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.263     1.263   0.0% |
  ST tci:                                    0.352     0.352   0.0% |
  mktci:                                     0.081     0.081   0.0% |
PWDescriptor:                                0.628     0.628   0.0% |
Redistribute:                                0.073     0.073   0.0% |
SCF-cycle:                               22232.012   798.828   3.5% ||
 Davidson:                               19235.414  3794.273  16.6% |------|
  Apply H:                                1551.353  1520.488   6.6% |--|
   HMM T:                                   30.865    30.865   0.1% |
  Subspace diag:                          3022.340     0.049   0.0% |
   calc_h_matrix:                         2098.033   583.619   2.5% ||
    Apply H:                              1514.414  1481.635   6.5% |--|
     HMM T:                                 32.779    32.779   0.1% |
   diagonalize:                             75.235    75.235   0.3% |
   rotate_psi:                             849.024   849.024   3.7% ||
  calc. matrices:                         6663.097  3591.116  15.7% |-----|
   Apply H:                               3071.981  3009.474  13.1% |----|
    HMM T:                                  62.507    62.507   0.3% |
  diagonalize:                            2496.506  2496.506  10.9% |---|
  rotate_psi:                             1707.845  1707.845   7.5% |--|
 Density:                                 1400.705     0.010   0.0% |
  Atomic density matrices:                   3.654     3.654   0.0% |
  Mix:                                     554.628   554.628   2.4% ||
  Multipole moments:                         0.184     0.184   0.0% |
  Pseudo density:                          842.228   842.219   3.7% ||
   Symmetrize density:                       0.009     0.009   0.0% |
 Hamiltonian:                              726.052     3.395   0.0% |
  Atomic:                                  148.234   102.890   0.4% |
   XC Correction:                           45.344    45.344   0.2% |
  Calculate atomic Hamiltonians:           427.115   427.115   1.9% ||
  Communicate:                               2.216     2.216   0.0% |
  Poisson:                                   1.545     1.545   0.0% |
  XC 3D grid:                              143.547   143.547   0.6% |
 Orthonormalize:                            71.014     0.003   0.0% |
  calc_s_matrix:                            12.437    12.437   0.1% |
  inverse-cholesky:                          1.168     1.168   0.0% |
  projections:                              39.070    39.070   0.2% |
  rotate_psi_s:                             18.336    18.336   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      91.379    91.379   0.4% |
-------------------------------------------------------------------
Total:                                             22915.156 100.0%

Memory usage: 2.08 GiB
Date: Mon Mar 27 21:40:59 2023
