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

User:   lacmarco@node494.cluster
Date:   Mon Mar 27 13:34:56 2023
Arch:   x86_64
Pid:    44426
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: -14094373.452967

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: 253.72 MiB
  Calculator: 1152.42 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: 1041.46 MiB
      Arrays psit_nG: 481.30 MiB
      Eigensolver: 536.29 MiB
      Projections: 5.07 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: 726
Number of bands in calculation: 577
Number of valence electrons: 954
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

                                                            
                                                            
                                                            
                                                            
                                                            
                      Pd     Au     Pd     Pd               
                 Au     Pd    PAu    PPd    Au     Pd       
                                                            
            Pd     Pd    PPd    PPd    Pd     Pd            
       Pd     Pd    PPd    PPd    Pd     Pd                 
                          Pd     Pd     Pd     Au           
               Pd    PPd    PPd    PPd    Au                
                                                            
                Pd    PPd    PPd    APd    Pd               
           Pd    PAu    AAu    APd    Pd                    
                                                            
            Pd     Pd     Au     Au                         
       Au     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 Au     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 Au     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 Au     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 Au     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 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 Au    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 Pd     6.539801    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  31 Pd    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 Au    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Au     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 Pd    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 Au     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 Pd     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 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 13:43:30  -240.412866
iter:   2 13:46:25  -224.946137  -1.30  -1.20
iter:   3 13:49:23  -236.896541  -1.37  -1.26
iter:   4 13:52:31  -212.025113  -1.21  -1.24
iter:   5 13:55:36  -201.260488  -0.75  -1.37
iter:   6 13:58:32  -194.377892  -1.80  -1.70
iter:   7 14:01:28  -189.177760  -2.05  -1.78
iter:   8 14:04:23  -187.140842  -2.22  -1.84
iter:   9 14:07:17  -187.486677  -2.22  -1.95
iter:  10 14:10:11  -186.345633  -2.52  -2.03
iter:  11 14:13:05  -185.975125  -3.21  -2.10
iter:  12 14:15:59  -185.805345  -3.22  -2.15
iter:  13 14:18:53  -185.584476c -3.00  -2.23
iter:  14 14:21:57  -185.530397c -3.06  -2.36
iter:  15 14:25:39  -185.532364c -3.58  -2.52
iter:  16 14:28:37  -185.467380c -3.56  -2.59
iter:  17 14:31:34  -185.442613c -3.86  -2.68
iter:  18 14:34:33  -185.382547c -3.81  -2.77
iter:  19 14:37:31  -185.378020c -4.60  -3.01
iter:  20 14:40:26  -185.374285c -4.67  -3.10
iter:  21 14:43:22  -185.376066c -4.72  -3.20
iter:  22 14:46:22  -185.374732c -5.09  -3.25
iter:  23 14:49:19  -185.373433c -5.26  -3.27
iter:  24 14:52:18  -185.371663c -5.49  -3.41
iter:  25 14:55:16  -185.372750c -5.42  -3.51
iter:  26 14:58:14  -185.371849c -5.94  -3.65
iter:  27 15:01:12  -185.372144c -6.16  -3.68
iter:  28 15:04:10  -185.371944c -6.22  -3.73
iter:  29 15:07:08  -185.372377c -6.33  -3.70
iter:  30 15:10:07  -185.371949c -6.55  -3.80
iter:  31 15:13:03  -185.372222c -6.23  -3.86
iter:  32 15:16:02  -185.371870c -6.44  -3.99
iter:  33 15:19:01  -185.372071c -6.60  -4.05c
iter:  34 15:22:03  -185.371875c -6.89  -4.21c
iter:  35 15:25:03  -185.372244c -7.06  -4.21c
iter:  36 15:28:07  -185.371916c -7.27  -4.26c
iter:  37 15:31:04  -185.371912c -7.43c -4.41c

Converged after 37 iterations.

Dipole moment: (-30.009543, -1.099411, 0.004307) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -309.819654
Potential:      +40.234930
External:        +0.000000
XC:             +90.193864
Entropy (-ST):   -3.462566
Local:           -4.249769
--------------------------
Free energy:   -187.103195
Extrapolated:  -185.371912

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43450    1.45174
  0   476     -0.42819    1.42626
  0   477     -0.40076    1.30783
  0   478     -0.37999    1.21108

  1   475     -0.37027    1.16423
  1   476     -0.35380    1.08319
  1   477     -0.33999    1.01433
  1   478     -0.33019    0.96533


Fermi level: -0.33713

No gap

Forces in eV/Ang:
  0 Pd   -0.01019    0.07353   -0.03667
  1 Pd   -0.21303   -0.01809   -0.05775
  2 Pd   -0.02411   -0.08942   -0.20539
  3 Au   -0.18121   -0.20826   -0.65574
  4 Pd    0.11581    0.13631    0.56575
  5 Au    0.08604    0.15527    0.04303
  6 Pd   -0.14059    0.22126    0.36451
  7 Au   -0.27552    0.02286    0.02414
  8 Pd   -0.09415    0.23411    0.26223
  9 Pd   -0.10980   -0.07273   -0.22363
 10 Pd    0.15845    0.18741    0.12324
 11 Pd    0.09279   -0.08336   -0.17601
 12 Pd   -0.00327   -0.00089   -0.06571
 13 Pd    0.08107   -0.10175   -0.09431
 14 Au    0.10603   -0.17105    0.44696
 15 Pd   -0.06159   -0.08751   -0.08745
 16 Au   -0.32392    0.17245   -0.46134
 17 Pd   -0.07020    0.12758    0.03476
 18 Au    0.11828    0.18429   -0.48655
 19 Au    0.08469    0.16203   -0.46418
 20 Pd   -0.24844   -0.14661    0.06055
 21 Pd   -0.05258   -0.03527    0.38432
 22 Pd   -0.16703   -0.06677    0.25123
 23 Pd   -0.04268    0.13999    0.44215
 24 Pd    0.11890    0.07560   -0.37453
 25 Pd   -0.16401   -0.07075    0.09301
 26 Pd   -0.16394   -0.09557    0.09629
 27 Au   -0.09859   -0.05236    0.44172
 28 Pd    0.10096    0.04866   -0.00057
 29 Pd   -0.07061    0.00619    0.01471
 30 Pd   -0.10450    0.04811   -0.00428
 31 Pd    0.16941    0.09853   -0.04812
 32 Pd   -0.04718   -0.17900   -0.21852
 33 Au    0.22644    0.00139   -0.48030
 34 Au    0.12348   -0.15653   -0.44311
 35 Pd    0.17289    0.10192    0.04966
 36 Pd   -0.01613   -0.02027    0.10043
 37 Pd   -0.01854    0.04537    0.23684
 38 Pd    0.05306   -0.05797    0.23233
 39 Pd    0.16333    0.06332    0.36267
 40 Pd   -0.00588   -0.00381   -0.07114
 41 Pd   -0.11645   -0.14772   -0.05657
 42 Pd   -0.06713    0.01834    0.07514
 43 Pd    0.11681   -0.05323   -0.15732
 44 Pd   -0.07770   -0.10755   -0.05055
 45 Pd    0.05148   -0.12700   -0.09429
 46 Au   -0.01071    0.00250    0.40839
 47 Pd   -0.07754   -0.13571   -0.07703
 48 Pd    0.17991   -0.03263   -0.06808
 49 Pd    0.05454    0.03642   -0.17945
 50 Pd   -0.04732   -0.08165   -0.02183
 51 Pd   -0.01513   -0.03282   -0.05387
 52 Pd    0.17537   -0.09280    0.26834
 53 Pd    0.16372   -0.08547    0.20688
 54 Au    0.32965   -0.09778   -0.19004
 55 Au   -0.10172   -0.23563    0.00421
 56 Pd    0.15764   -0.07102    0.11406
 57 Pd    0.24962    0.04748    0.11446
 58 Pd   -0.10404   -0.04281   -0.21497
 59 Pd   -0.02976    0.11134   -0.19441
 60 Pd    0.06976    0.13350   -0.10192
 61 Au   -0.10653    0.17626    0.44899
 62 Pd   -0.04565    0.11727   -0.09584
 63 Pd   -0.02505    0.11135   -0.05064

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701253    0.007353    9.996333    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.099733    2.455563    9.994225    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537390   -0.008942    9.979461    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.940444    2.436546    9.934426    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.388910    3.290127   12.373407    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.967168    0.834651   12.321135    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.525741    3.298622   12.353283    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.093485    0.821410   12.319247    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.530386    1.661659   14.659888    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.947585    4.088347   14.611302    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.393174    1.656989   14.645989    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.805373    4.087284   14.616064    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.214531    4.914655   16.943927    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.804201    2.447197   16.941067    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387933    4.897639   16.995194    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952406    2.448621   16.941753    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.507408    4.931989    9.953866    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951545    7.384874   10.003476    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.389157    4.933173    9.951345    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.804563    7.388319    9.953582    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.190015    8.176579   12.322887    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.790836    5.730341   12.355265    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.360627    8.184563   12.341955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954297    5.747868   12.361047    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389220    6.560552   14.596212    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.779693    9.003289   14.642966    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198464    6.543435   14.643294    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623764    9.005128   14.677837    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.387425    0.004866   16.950441    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.626562    7.372735   16.951968    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.529350    0.004811   16.950070    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813035    7.381969   16.945685    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.372611   -0.017900    9.978148    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.818738    2.457511    9.951970    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.877091   -0.015653    9.955689    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.300796    2.467564   10.004966    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700659    3.274469   12.326876    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.281653    0.823661   12.340516    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.220164    3.270699   12.340066    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.812427    0.825456   12.353100    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214270    1.637867   14.626551    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.621978    4.080848   14.628009    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695558    1.640082   14.641179    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.132717    4.090297   14.617933    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.532030    4.903989   16.945443    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.126184    2.444672   16.941068    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.701201    4.914994   16.991337    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.275753    2.443801   16.942795    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.232849    4.911481    9.993192    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.639077    7.375758    9.982055    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.697540    4.906579    9.997817    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.119523    7.368834    9.994613    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.557338    8.181960   12.343666    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.137408    5.725321   12.337521    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.085353    8.181463   12.297829    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623450    5.710305   12.317254    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068151    6.545890   14.645071    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.496114    9.015113   14.645111    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.529396    6.548711   14.612168    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955589    9.021498   14.614224    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709248    0.013350   16.940306    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.947912    7.389742   16.995397    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.860178    0.011727   16.940914    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.118531    7.383251   16.945434    ( 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 15:36:02  -199.122772  -1.48
iter:   2 15:39:32  -228.819714  -1.25  -1.78
iter:   3 15:43:27  -189.882626  -1.87  -1.54
iter:   4 15:46:51  -186.405724  -2.40  -2.08
iter:   5 15:49:53  -185.931784  -2.99  -2.37
iter:   6 15:53:12  -185.886501  -3.11  -2.51
iter:   7 15:56:49  -185.832326c -3.69  -2.54
iter:   8 16:00:40  -185.714505c -3.57  -2.60
iter:   9 16:04:32  -185.686440c -3.81  -2.81
iter:  10 16:08:25  -185.680714c -4.39  -2.99
iter:  11 16:12:18  -185.677551c -4.80  -3.07
iter:  12 16:15:49  -185.673906c -4.93  -3.14
iter:  13 16:19:16  -185.673528c -4.60  -3.23
iter:  14 16:23:01  -185.675218c -5.11  -3.39
iter:  15 16:26:48  -185.677573c -5.22  -3.45
iter:  16 16:30:36  -185.672622c -5.40  -3.28
iter:  17 16:34:26  -185.671501c -5.43  -3.62
iter:  18 16:38:07  -185.670803c -5.66  -3.77
iter:  19 16:41:37  -185.670828c -6.18  -3.82
iter:  20 16:45:06  -185.670824c -6.36  -3.95
iter:  21 16:48:51  -185.670668c -6.30  -4.01c
iter:  22 16:52:38  -185.670863c -6.35  -3.87
iter:  23 16:56:24  -185.670752c -6.77  -4.14c
iter:  24 17:00:13  -185.670671c -7.06  -4.23c
iter:  25 17:03:59  -185.670792c -7.12  -4.31c
iter:  26 17:07:48  -185.670784c -7.28  -4.32c
iter:  27 17:11:37  -185.670653c -7.19  -4.38c
iter:  28 17:15:23  -185.670834c -7.49c -4.33c

Converged after 28 iterations.

Dipole moment: (-30.304937, -0.525353, 0.016223) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -329.545322
Potential:      +57.332812
External:        +0.000000
XC:             +92.522542
Entropy (-ST):   -3.471940
Local:           -4.244897
--------------------------
Free energy:   -187.406804
Extrapolated:  -185.670834

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43629    1.43888
  0   476     -0.42989    1.41270
  0   477     -0.40148    1.28839
  0   478     -0.38045    1.18932

  1   475     -0.37411    1.15860
  1   476     -0.36035    1.09091
  1   477     -0.34745    1.02666
  1   478     -0.33624    0.97059


Fermi level: -0.34212

No gap

Forces in eV/Ang:
  0 Pd   -0.02526    0.01682    0.02831
  1 Pd   -0.04320    0.00770    0.02735
  2 Pd   -0.01391   -0.02544   -0.02490
  3 Au   -0.02711    0.07008   -0.19036
  4 Pd    0.00944    0.06469   -0.15935
  5 Au   -0.02737    0.01364    0.02178
  6 Pd    0.02978    0.02364   -0.16084
  7 Au    0.06074   -0.01995    0.02283
  8 Pd   -0.02910   -0.02769    0.01899
  9 Pd    0.05317    0.07676    0.15504
 10 Pd    0.00503   -0.02054    0.11655
 11 Pd   -0.00112    0.01374    0.16083
 12 Pd    0.00694   -0.03717   -0.05856
 13 Pd    0.05949   -0.02765   -0.04758
 14 Au   -0.00640    0.00732    0.09327
 15 Pd    0.00565   -0.02791   -0.03187
 16 Au    0.01231   -0.00956   -0.15240
 17 Pd    0.00960   -0.00344    0.10759
 18 Au   -0.04618   -0.00597   -0.06897
 19 Au    0.00661    0.02974   -0.17481
 20 Pd   -0.00876   -0.00877    0.02841
 21 Pd   -0.05231   -0.01525   -0.12870
 22 Pd   -0.01049   -0.01019   -0.08573
 23 Pd    0.00961   -0.05189   -0.11958
 24 Pd   -0.07367   -0.03086    0.22143
 25 Pd   -0.05558    0.04176    0.02634
 26 Pd    0.03334   -0.05718    0.06227
 27 Au    0.03724    0.01534   -0.08078
 28 Pd    0.06152    0.04775    0.03972
 29 Pd   -0.01413   -0.04699    0.07541
 30 Pd   -0.07024    0.03731    0.08507
 31 Pd   -0.01971    0.00852   -0.03448
 32 Pd    0.03109   -0.01148   -0.06499
 33 Au   -0.00106   -0.02097   -0.09871
 34 Au    0.00721   -0.01030   -0.12125
 35 Pd    0.05802    0.00646    0.09999
 36 Pd   -0.00436    0.00501    0.05697
 37 Pd   -0.09499    0.00807   -0.03766
 38 Pd   -0.03077   -0.08934   -0.07337
 39 Pd    0.08941    0.02294   -0.05656
 40 Pd    0.03367    0.00431    0.03889
 41 Pd    0.05507   -0.02078    0.12285
 42 Pd   -0.02657    0.03898    0.06093
 43 Pd   -0.11997    0.01874    0.11826
 44 Pd    0.00677   -0.02397   -0.11410
 45 Pd   -0.03624   -0.00898   -0.01640
 46 Au   -0.01389   -0.05934    0.16371
 47 Pd   -0.03102   -0.03862   -0.04427
 48 Pd    0.03166    0.01664    0.02249
 49 Pd    0.02004   -0.01515   -0.04511
 50 Pd   -0.02950   -0.00658    0.03543
 51 Pd    0.01223   -0.02280   -0.03309
 52 Pd    0.06789    0.04802   -0.01221
 53 Pd    0.01038   -0.05218   -0.02942
 54 Au   -0.03535   -0.00296    0.07825
 55 Au    0.02983    0.05433    0.02279
 56 Pd   -0.01118   -0.06371    0.05000
 57 Pd    0.01142    0.00650    0.04527
 58 Pd    0.05074    0.01547    0.16404
 59 Pd   -0.00183   -0.01140    0.10357
 60 Pd   -0.00517    0.04270   -0.05838
 61 Au    0.02733    0.01106    0.09610
 62 Pd    0.02126    0.06691   -0.04740
 63 Pd   -0.00768    0.04244   -0.03777

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698562    0.009957    9.998763    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.092751    2.456125    9.996302    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.535683   -0.012615    9.974432    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.935484    2.441134    9.907103    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391279    3.298360   12.364096    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.965433    0.837927   12.323872    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.527058    3.303716   12.341373    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.096306    0.819661   12.321860    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526283    1.661693   14.665008    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.951652    4.095264   14.624337    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395613    1.657182   14.659332    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.806388    4.087666   14.630267    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215197    4.910866   16.937176    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.811233    2.443149   16.935084    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388573    4.896302   17.010110    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952231    2.444720   16.937450    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.504718    4.933116    9.932766    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.951667    7.386076   10.014832    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.385903    4.934808    9.938416    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.806266    7.393312    9.930170    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.186102    8.173904   12.326511    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.784881    5.728362   12.346861    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.357529    8.182716   12.336299    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.954754    5.744297   12.354274    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.383180    6.558335   14.614158    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.772048    9.006672   14.646774    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.199858    6.536462   14.650794    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626348    9.006050   14.675002    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.394905    0.010310   16.954470    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.624267    7.368035   16.959810    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.520941    0.009188   16.958664    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.813093    7.384034   16.941596    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.375197   -0.021244    9.968885    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.821385    2.455397    9.936095    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.879326   -0.018604    9.937977    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308796    2.469461   10.015732    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700020    3.274732   12.333888    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271775    0.825033   12.339570    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.217683    3.260915   12.335436    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.823500    0.828558   12.351764    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217620    1.638259   14.629638    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.626158    4.076940   14.639805    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692042    1.644267   14.648285    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121946    4.091554   14.628038    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531773    4.900245   16.933233    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.123128    2.442215   16.938254    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.699659    4.908994   17.012943    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.271658    2.438225   16.937359    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238255    4.912775    9.994649    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.641778    7.374662    9.975288    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.693966    4.904917   10.001152    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120581    7.366118    9.990595    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.566370    8.185712   12.345690    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.140455    5.718978   12.337048    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.085771    8.179972   12.303468    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625244    5.712959   12.319621    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068933    6.538552   14.651540    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.500311    9.016351   14.651105    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533287    6.549762   14.626224    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.955041    9.021695   14.622385    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.709571    0.019314   16.933133    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.949394    7.393011   17.010625    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.861783    0.019954   16.934931    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.117445    7.388919   16.940980    ( 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 17:19:54  -187.817838  -2.40
iter:   2 17:23:00  -197.322676  -1.95  -2.17
iter:   3 17:26:04  -186.612052  -2.42  -1.84
iter:   4 17:29:00  -185.821118  -3.18  -2.44
iter:   5 17:32:01  -185.753249  -3.85  -2.89
iter:   6 17:34:57  -185.736146c -4.26  -3.02
iter:   7 17:38:01  -185.729512c -4.76  -3.13
iter:   8 17:41:44  -185.724417c -4.65  -3.20
iter:   9 17:45:17  -185.729843c -5.05  -3.35
iter:  10 17:48:38  -185.721820c -5.21  -3.26
iter:  11 17:51:41  -185.721840c -5.64  -3.54
iter:  12 17:54:41  -185.721465c -5.81  -3.59
iter:  13 17:57:40  -185.721135c -5.65  -3.70
iter:  14 18:00:38  -185.721099c -5.93  -3.83
iter:  15 18:03:39  -185.722119c -6.20  -3.81
iter:  16 18:06:41  -185.720943c -6.36  -3.81
iter:  17 18:09:44  -185.720756c -6.53  -3.91
iter:  18 18:12:50  -185.720673c -6.43  -4.02c
iter:  19 18:15:50  -185.720582c -6.69  -4.07c
iter:  20 18:18:48  -185.720599c -7.03  -4.24c
iter:  21 18:21:46  -185.720956c -6.56  -4.32c
iter:  22 18:25:27  -185.720644c -7.28  -4.41c
iter:  23 18:29:18  -185.720760c -7.62c -4.53c

Converged after 23 iterations.

Dipole moment: (-31.367660, -1.256366, 0.023975) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -332.764678
Potential:      +59.897688
External:        +0.000000
XC:             +93.168373
Entropy (-ST):   -3.472291
Local:           -4.285998
--------------------------
Free energy:   -187.456906
Extrapolated:  -185.720760

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44196    1.44323
  0   476     -0.43538    1.41640
  0   477     -0.40492    1.28310
  0   478     -0.38409    1.18475

  1   475     -0.37730    1.15177
  1   476     -0.36365    1.08447
  1   477     -0.35272    1.03001
  1   478     -0.34197    0.97629


Fermi level: -0.34671

No gap

Forces in eV/Ang:
  0 Pd   -0.00617    0.00809    0.01591
  1 Pd    0.01041   -0.00232    0.01159
  2 Pd    0.01771    0.01809    0.00850
  3 Au    0.00153    0.00489   -0.10074
  4 Pd   -0.01837   -0.02041   -0.11489
  5 Au    0.03660    0.04209   -0.05078
  6 Pd    0.05148   -0.01282   -0.08913
  7 Au    0.01954   -0.00164    0.02255
  8 Pd    0.00158   -0.00710   -0.05276
  9 Pd    0.03065    0.01419    0.02477
 10 Pd   -0.01638   -0.01158   -0.03716
 11 Pd   -0.01945    0.01616    0.02689
 12 Pd    0.00368   -0.02442    0.02171
 13 Pd    0.02435    0.01364    0.03231
 14 Au   -0.00595    0.00655    0.10239
 15 Pd    0.00657   -0.01252    0.02168
 16 Au    0.01165   -0.01252   -0.11740
 17 Pd    0.01418   -0.02264    0.03404
 18 Au   -0.00982   -0.01365   -0.06789
 19 Au    0.00276   -0.00681   -0.10398
 20 Pd    0.00044   -0.01233   -0.00798
 21 Pd   -0.01399    0.01535   -0.07343
 22 Pd    0.04460   -0.01358   -0.02481
 23 Pd   -0.00673   -0.04217   -0.06202
 24 Pd   -0.03560   -0.01847    0.10174
 25 Pd    0.00467    0.00506   -0.02175
 26 Pd    0.01759   -0.00241   -0.01718
 27 Au    0.00114   -0.00822    0.00223
 28 Pd   -0.00542   -0.00140    0.04091
 29 Pd    0.00330    0.00334    0.03853
 30 Pd    0.00202   -0.00805    0.04448
 31 Pd   -0.02314    0.00036    0.00805
 32 Pd    0.00399    0.02286    0.00504
 33 Au   -0.02679   -0.00854   -0.07111
 34 Au   -0.01321    0.00901   -0.08434
 35 Pd    0.00017   -0.01035    0.03861
 36 Pd    0.00099   -0.00582    0.06669
 37 Pd    0.01058   -0.02180   -0.02247
 38 Pd   -0.02789    0.02592   -0.02058
 39 Pd   -0.04338   -0.01015   -0.07912
 40 Pd    0.01312    0.01413   -0.01846
 41 Pd    0.01883    0.01505    0.03579
 42 Pd   -0.00837   -0.00019   -0.03482
 43 Pd   -0.03839    0.00716    0.03836
 44 Pd    0.00244   -0.00017   -0.02578
 45 Pd   -0.02798    0.01490    0.03808
 46 Au   -0.00450   -0.01947    0.13401
 47 Pd   -0.00503   -0.00211    0.03510
 48 Pd   -0.01780    0.01337    0.01143
 49 Pd    0.01553   -0.00281   -0.00509
 50 Pd   -0.00380    0.01112    0.01628
 51 Pd   -0.00087   -0.00427    0.00223
 52 Pd   -0.02457    0.01337   -0.00590
 53 Pd    0.02149    0.00984   -0.02022
 54 Au   -0.00415    0.02655    0.02888
 55 Au   -0.01112    0.01968    0.04875
 56 Pd   -0.01919   -0.02515    0.04009
 57 Pd   -0.03098   -0.00405   -0.02756
 58 Pd    0.03631    0.01914    0.05483
 59 Pd    0.01736   -0.02597    0.05351
 60 Pd   -0.02170    0.00422    0.01090
 61 Au    0.01540    0.00770    0.09495
 62 Pd    0.03204    0.00681    0.02144
 63 Pd   -0.01172    0.00854    0.00940

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696508    0.012681   10.001892    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090228    2.455873    9.998500    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.537556   -0.011876    9.972429    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932605    2.442310    9.876856    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390160    3.299348   12.346666    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.970888    0.846620   12.317489    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.534491    3.305189   12.325540    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.098586    0.818879   12.326468    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.524312    1.662151   14.660680    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.957186    4.099645   14.631731    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395102    1.656714   14.659677    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.804427    4.089732   14.638747    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215995    4.905667   16.937423    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.818207    2.442986   16.937057    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388607    4.895665   17.034416    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952761    2.440725   16.938504    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.503334    4.932772    9.903673    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.953415    7.383930   10.024664    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383910    4.934566    9.919877    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.807901    7.395276    9.902202    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183026    8.170032   12.327102    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.780088    5.729698   12.334913    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.362022    8.179494   12.331955    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953630    5.737399   12.345074    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.376183    6.555152   14.634197    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.768713    9.008300   14.645552    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.202011    6.532755   14.651727    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.626887    9.004816   14.677114    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.397652    0.012535   16.962262    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.623416    7.366753   16.968826    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517291    0.009982   16.968754    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810696    7.385534   16.940915    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.376505   -0.020234    9.964621    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819812    2.453283    9.915960    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878990   -0.019401    9.915354    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.313064    2.469288   10.026125    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.699816    3.273817   12.347424    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269416    0.822545   12.337324    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.212817    3.260670   12.332014    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822275    0.828634   12.341564    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.220884    1.640537   14.627567    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.629894    4.076746   14.649479    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.688961    1.645987   14.646243    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112668    4.092786   14.636789    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531538    4.898060   16.924222    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.118013    2.442699   16.942339    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.698304    4.903709   17.044417    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.268792    2.434848   16.940083    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.238824    4.915103    9.996513    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.645549    7.374044    9.970708    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691687    4.905429   10.004786    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120762    7.364197    9.989019    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.567292    8.188604   12.347328    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.145979    5.717448   12.335133    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.087449    8.182796   12.308824    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.623589    5.715455   12.327990    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067343    6.531403   14.660905    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.498856    9.016526   14.649991    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.539652    6.552806   14.638646    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.957276    9.018543   14.632442    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706849    0.023149   16.931334    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.951622    7.396604   17.033932    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.866988    0.024958   16.935239    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.115076    7.393152   16.940345    ( 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 18:33:55  -186.608208  -2.53
iter:   2 18:36:53  -188.304581  -2.48  -2.33
iter:   3 18:39:49  -186.480461  -2.79  -2.16
iter:   4 18:42:47  -185.785495  -3.73  -2.42
iter:   5 18:45:44  -185.768348  -4.42  -3.01
iter:   6 18:48:43  -185.760359c -4.36  -3.10
iter:   7 18:51:41  -185.754297c -4.94  -3.20
iter:   8 18:54:39  -185.751997c -4.91  -3.36
iter:   9 18:57:35  -185.751094c -5.42  -3.50
iter:  10 19:00:36  -185.751977c -5.63  -3.55
iter:  11 19:03:55  -185.750761c -5.66  -3.62
iter:  12 19:07:25  -185.750849c -5.94  -3.71
iter:  13 19:10:46  -185.750577c -6.13  -3.89
iter:  14 19:14:03  -185.750587c -6.51  -3.93
iter:  15 19:17:21  -185.750287c -6.57  -4.03c
iter:  16 19:20:42  -185.750409c -6.77  -3.96
iter:  17 19:24:02  -185.750103c -6.71  -4.12c
iter:  18 19:27:23  -185.750167c -6.91  -4.14c
iter:  19 19:30:43  -185.750054c -7.03  -4.29c
iter:  20 19:34:05  -185.750136c -6.87  -4.35c
iter:  21 19:37:26  -185.749997c -7.34  -4.51c
iter:  22 19:40:47  -185.750121c -7.58c -4.48c

Converged after 22 iterations.

Dipole moment: (-32.294962, -2.066950, 0.024821) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -338.758052
Potential:      +64.880182
External:        +0.000000
XC:             +94.158710
Entropy (-ST):   -3.466790
Local:           -4.297566
--------------------------
Free energy:   -187.483517
Extrapolated:  -185.750121

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44601    1.44391
  0   476     -0.44104    1.42373
  0   477     -0.40776    1.27831
  0   478     -0.38753    1.18264

  1   475     -0.37920    1.14208
  1   476     -0.36577    1.07574
  1   477     -0.35637    1.02889
  1   478     -0.34686    0.98134


Fermi level: -0.35059

No gap

Forces in eV/Ang:
  0 Pd    0.01066   -0.00952    0.01173
  1 Pd    0.01880    0.00037    0.01408
  2 Pd    0.01075    0.01183    0.02266
  3 Au    0.00763   -0.01522   -0.05481
  4 Pd    0.00523   -0.00631   -0.05638
  5 Au   -0.00035   -0.00559   -0.04740
  6 Pd    0.01353    0.00730   -0.02759
  7 Au    0.02315    0.00525   -0.01740
  8 Pd    0.01668    0.01891   -0.02064
  9 Pd    0.00937   -0.02768   -0.04571
 10 Pd   -0.00092    0.00557   -0.05391
 11 Pd   -0.03785    0.01410   -0.04374
 12 Pd    0.00133    0.01024    0.04981
 13 Pd   -0.01670    0.01068    0.03104
 14 Au   -0.00471   -0.00647    0.06706
 15 Pd   -0.00040   -0.00414    0.01411
 16 Au   -0.00356   -0.00735   -0.05736
 17 Pd    0.00229   -0.00747   -0.00590
 18 Au    0.00942   -0.01021   -0.05086
 19 Au    0.00728   -0.00172   -0.03115
 20 Pd    0.01732    0.01127   -0.04686
 21 Pd   -0.02764    0.01874   -0.01090
 22 Pd    0.02485   -0.03399    0.02175
 23 Pd   -0.00213   -0.00707   -0.00057
 24 Pd    0.00417   -0.01553   -0.00550
 25 Pd    0.03360   -0.02190   -0.00159
 26 Pd   -0.03016    0.01882   -0.00586
 27 Au   -0.02294    0.00532    0.02597
 28 Pd   -0.01530   -0.01031    0.01344
 29 Pd    0.00028    0.00540    0.01929
 30 Pd    0.01478   -0.01228   -0.00285
 31 Pd    0.00187   -0.00272    0.02216
 32 Pd   -0.00344    0.00807    0.00300
 33 Au   -0.00605    0.00944   -0.03633
 34 Au   -0.00744    0.00039   -0.02317
 35 Pd   -0.03065   -0.00112    0.01620
 36 Pd    0.00951    0.01537    0.02248
 37 Pd    0.00704   -0.04410   -0.01045
 38 Pd   -0.02973    0.04125    0.00543
 39 Pd   -0.01357    0.00424   -0.06917
 40 Pd   -0.02429   -0.00107   -0.04426
 41 Pd   -0.01418    0.02275    0.02933
 42 Pd    0.00303   -0.02521   -0.01088
 43 Pd    0.03934    0.00698   -0.00464
 44 Pd   -0.00424    0.01040    0.03191
 45 Pd   -0.00091    0.00129    0.02516
 46 Au    0.00054    0.02104    0.06917
 47 Pd    0.01814    0.01532    0.05297
 48 Pd   -0.02032    0.00226    0.00811
 49 Pd    0.00609    0.00606    0.03240
 50 Pd    0.00396    0.00415    0.03811
 51 Pd    0.00075    0.01068    0.02119
 52 Pd   -0.01039    0.00197   -0.00212
 53 Pd    0.02074    0.01303   -0.00081
 54 Au   -0.02455   -0.00758   -0.00664
 55 Au    0.01197   -0.00206    0.00906
 56 Pd    0.00636   -0.00824    0.04785
 57 Pd   -0.01619    0.01350   -0.01071
 58 Pd    0.00965    0.01167   -0.01658
 59 Pd    0.00470   -0.02724   -0.00318
 60 Pd    0.00296   -0.00363    0.03295
 61 Au   -0.01187   -0.00715    0.07526
 62 Pd   -0.00293   -0.02413    0.02696
 63 Pd   -0.00341   -0.00886    0.03091

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.696693    0.012857   10.005269    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.090297    2.455998   10.001830    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539275   -0.010891    9.973757    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.931465    2.441679    9.851750    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.391210    3.300956   12.330313    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.972118    0.849467   12.309219    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539209    3.308110   12.313223    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.103468    0.818930   12.326090    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.525025    1.665091   14.657647    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961426    4.098839   14.630883    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395465    1.657440   14.655460    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.798513    4.092565   14.638852    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.216626    4.904488   16.943002    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.819880    2.443411   16.940637    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.388101    4.894146   17.056076    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952824    2.437786   16.939754    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.501635    4.931890    9.880242    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954342    7.382473   10.030001    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383785    4.933434    9.902977    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.809955    7.397000    9.882360    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.183528    8.169724   12.321384    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.772890    5.732345   12.327237    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.366273    8.172970   12.332244    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953079    5.733195   12.340234    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.372933    6.551257   14.644622    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770522    9.006512   14.645955    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.198640    6.532455   14.653186    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.624383    9.005449   14.680854    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.398299    0.013198   16.967815    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622564    7.365872   16.976657    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.516028    0.009610   16.973877    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.810224    7.386173   16.942851    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377113   -0.019630    9.961199    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819138    2.453423    9.899892    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878393   -0.020398    9.899930    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.312084    2.469582   10.034731    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700975    3.275853   12.356949    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.267037    0.815639   12.334821    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206225    3.264018   12.330476    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.822872    0.830118   12.327786    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.219262    1.641214   14.621230    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.630128    4.078971   14.660058    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687472    1.643961   14.645905    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112583    4.094544   14.641623    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530769    4.897878   16.922740    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.115420    2.442379   16.946583    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.697535    4.903494   17.070480    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.269435    2.434514   16.947273    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.237481    4.916527    9.998692    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.648380    7.374442    9.972177    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.690577    4.905754   10.012446    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121214    7.364419    9.990545    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.568495    8.190825   12.348094    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.151619    5.717164   12.334279    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.084500    8.182182   12.311075    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.625297    5.716659   12.332639    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.067983    6.525928   14.672677    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.497148    9.018899   14.649676    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544151    6.555776   14.643962    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.958534    9.013587   14.637385    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.706501    0.025451   16.933667    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.950986    7.397588   17.056561    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.868655    0.025231   16.937686    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.113524    7.394733   16.943485    ( 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 19:45:38  -186.282627  -2.73
iter:   2 19:49:00  -187.241407  -2.78  -2.44
iter:   3 19:52:21  -186.137669  -3.04  -2.28
iter:   4 19:55:40  -185.785272  -3.88  -2.56
iter:   5 19:58:59  -185.770940c -4.52  -3.10
iter:   6 20:02:21  -185.765648c -4.72  -3.23
iter:   7 20:05:43  -185.764244c -5.03  -3.38
iter:   8 20:09:07  -185.762746c -5.34  -3.50
iter:   9 20:12:31  -185.763089c -5.65  -3.60
iter:  10 20:16:00  -185.762606c -5.71  -3.69
iter:  11 20:19:25  -185.762516c -5.81  -3.69
iter:  12 20:22:51  -185.762442c -6.40  -3.96
iter:  13 20:26:15  -185.762148c -6.40  -4.02c
iter:  14 20:29:39  -185.761978c -6.34  -4.18c
iter:  15 20:33:08  -185.761961c -7.01  -4.35c
iter:  16 20:36:31  -185.761868c -7.10  -4.41c
iter:  17 20:39:52  -185.762063c -7.26  -4.45c
iter:  18 20:43:14  -185.761909c -7.36  -4.39c
iter:  19 20:46:37  -185.761892c -7.69c -4.67c

Converged after 19 iterations.

Dipole moment: (-32.558020, -2.382230, 0.024783) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -343.119704
Potential:      +68.420182
External:        +0.000000
XC:             +94.962427
Entropy (-ST):   -3.462292
Local:           -4.293650
--------------------------
Free energy:   -187.493038
Extrapolated:  -185.761892

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44978    1.44283
  0   476     -0.44642    1.42924
  0   477     -0.41150    1.27694
  0   478     -0.39191    1.18428

  1   475     -0.38155    1.13378
  1   476     -0.36876    1.07050
  1   477     -0.36004    1.02706
  1   478     -0.35152    0.98443


Fermi level: -0.35463

No gap

Forces in eV/Ang:
  0 Pd    0.01115   -0.01934    0.00776
  1 Pd    0.01316    0.00637    0.00255
  2 Pd    0.00083    0.00554   -0.00292
  3 Au    0.01156   -0.01472   -0.01527
  4 Pd   -0.00551   -0.02127   -0.00783
  5 Au    0.01080   -0.00432   -0.01846
  6 Pd   -0.00550   -0.00243    0.01585
  7 Au   -0.02191    0.00693   -0.00056
  8 Pd    0.01292    0.01436   -0.00520
  9 Pd   -0.01071   -0.03136   -0.05554
 10 Pd    0.00350    0.00117   -0.05626
 11 Pd   -0.01726    0.00416   -0.03930
 12 Pd   -0.01347    0.02087    0.03958
 13 Pd   -0.02740    0.00640   -0.00599
 14 Au   -0.00559   -0.00654    0.00723
 15 Pd   -0.00163    0.00986   -0.00399
 16 Au    0.00025    0.00076   -0.00567
 17 Pd    0.00092   -0.00403   -0.02987
 18 Au    0.00362    0.00485   -0.03309
 19 Au    0.00012   -0.00761    0.01973
 20 Pd    0.01165    0.00302   -0.02968
 21 Pd    0.01147    0.01830    0.01829
 22 Pd    0.01087   -0.00236    0.03213
 23 Pd   -0.00116    0.01799    0.01805
 24 Pd    0.01251   -0.00224   -0.04283
 25 Pd    0.02437   -0.01279   -0.00530
 26 Pd   -0.02262    0.02134   -0.01844
 27 Au   -0.00705   -0.00046    0.01331
 28 Pd   -0.01980   -0.01187   -0.01724
 29 Pd   -0.00070    0.01207   -0.00383
 30 Pd    0.02090   -0.00642   -0.02852
 31 Pd   -0.00174   -0.00922    0.02717
 32 Pd   -0.00407    0.00109   -0.00150
 33 Au    0.00383    0.01062   -0.02009
 34 Au    0.00358    0.00117    0.01193
 35 Pd   -0.03119   -0.00160    0.00237
 36 Pd   -0.00552   -0.00934   -0.00448
 37 Pd    0.03578   -0.01332    0.00367
 38 Pd    0.01330    0.03630    0.02176
 39 Pd   -0.02008   -0.00649   -0.03028
 40 Pd   -0.01687   -0.00199   -0.00704
 41 Pd   -0.02837    0.00788    0.00169
 42 Pd    0.00428   -0.02744   -0.00076
 43 Pd    0.05659   -0.00152   -0.01968
 44 Pd    0.00214    0.01108    0.04649
 45 Pd    0.01530    0.00246    0.00033
 46 Au    0.00812    0.02068    0.01157
 47 Pd    0.01391    0.01534    0.02079
 48 Pd   -0.01519    0.00417    0.00561
 49 Pd   -0.00865    0.00197    0.02628
 50 Pd    0.01556   -0.00256    0.02600
 51 Pd    0.00350    0.00964    0.02695
 52 Pd   -0.02205   -0.01082   -0.00479
 53 Pd    0.00622    0.02541    0.00960
 54 Au    0.00303   -0.00373    0.00795
 55 Au   -0.01159   -0.01800    0.02379
 56 Pd    0.00599    0.02372    0.00583
 57 Pd   -0.01431    0.01070   -0.01419
 58 Pd   -0.00968    0.00184   -0.04051
 59 Pd    0.00310   -0.01071   -0.01296
 60 Pd    0.00600   -0.02198    0.02668
 61 Au   -0.00796   -0.01342    0.02517
 62 Pd   -0.01621   -0.02198    0.00403
 63 Pd    0.00726   -0.01461    0.03278

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697776    0.010742   10.006869    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.091651    2.456830   10.002876    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539461   -0.010297    9.973655    ( 0.0000,  0.0000,  0.0000)
   3 Au     7.932597    2.440843    9.846012    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.390733    3.299270   12.325286    ( 0.0000,  0.0000,  0.0000)
   5 Au     7.973007    0.849151   12.306284    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539551    3.308207   12.311597    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102578    0.819507   12.326064    ( 0.0000,  0.0000,  0.0000)
   8 Pd     6.526437    1.666568   14.656621    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961357    4.095958   14.626166    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.395790    1.657271   14.649571    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.795667    4.093618   14.636064    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.215265    4.906405   16.947715    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.817392    2.444033   16.940075    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.387220    4.893479   17.059839    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.952764    2.438382   16.939249    ( 0.0000,  0.0000,  0.0000)
  16 Au     6.501940    4.931567    9.875944    ( 0.0000,  0.0000,  0.0000)
  17 Pd     7.954712    7.381685   10.028223    ( 0.0000,  0.0000,  0.0000)
  18 Au     9.383629    4.933552    9.897158    ( 0.0000,  0.0000,  0.0000)
  19 Au    10.810194    7.396461    9.881170    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.185167    8.170188   12.317446    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.772794    5.734627   12.326753    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.368079    8.171820   12.334846    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.953040    5.734092   12.340091    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.373167    6.550133   14.643474    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.773219    9.005281   14.645602    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.196094    6.534426   14.651818    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.623701    9.005728   14.681532    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.396608    0.012331   16.966896    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.622324    7.366654   16.977869    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.517693    0.009134   16.972034    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809631    7.385172   16.945894    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.377075   -0.019356    9.960246    ( 0.0000,  0.0000,  0.0000)
  33 Au    10.819239    2.454471    9.895382    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.878646   -0.020316    9.898882    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.308736    2.469397   10.036917    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.700505    3.275196   12.357948    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.269832    0.813246   12.334284    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.206514    3.267745   12.331780    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.821440    0.829758   12.321696    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.217408    1.641083   14.620046    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627580    4.080138   14.662814    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.687623    1.640929   14.646334    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117794    4.094842   14.641257    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.531058    4.899026   16.926862    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.116460    2.442653   16.947080    ( 0.0000,  0.0000,  0.0000)
  46 Au     3.698239    4.905308   17.075931    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.270931    2.436031   16.950215    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.235686    4.917343    9.999887    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.647868    7.374543    9.975188    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.691971    4.905530   10.016738    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.121803    7.365385    9.993545    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.566654    8.190446   12.347206    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.152912    5.719581   12.334749    ( 0.0000,  0.0000,  0.0000)
  54 Au    15.083656    8.181694   12.313148    ( 0.0000,  0.0000,  0.0000)
  55 Au    13.624695    5.715565   12.335988    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.068492    6.527411   14.675163    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.495167    9.020441   14.648388    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.544185    6.556538   14.641771    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.959025    9.011515   14.637653    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.707054    0.023507   16.936564    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.950344    7.396056   17.062516    ( 0.0000,  0.0000,  0.0000)
  62 Pd     0.867223    0.023226   16.938121    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.114120    7.393522   16.947297    ( 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 20:51:32  -185.847887  -3.50
iter:   2 20:54:56  -186.283474  -3.39  -2.87
iter:   3 20:58:19  -185.799228  -3.76  -2.49
iter:   4 21:01:40  -185.768175  -4.78  -3.05
iter:   5 21:05:04  -185.767348c -5.41  -3.59
iter:   6 21:08:29  -185.766808c -5.73  -3.65
iter:   7 21:11:54  -185.766402c -5.76  -3.78
iter:   8 21:15:18  -185.766434c -6.09  -3.93
iter:   9 21:18:38  -185.766216c -6.55  -4.04c
iter:  10 21:21:58  -185.766744c -6.52  -4.02c
iter:  11 21:25:20  -185.766253c -6.60  -4.04c
iter:  12 21:28:44  -185.766328c -6.92  -4.27c
iter:  13 21:32:07  -185.766303c -7.17  -4.36c
iter:  14 21:35:32  -185.766305c -7.44c -4.42c

Converged after 14 iterations.

Dipole moment: (-32.005495, -2.091523, 0.023381) |e|*Ang

Energy contributions relative to reference atoms: (reference = -14094373.452967)

Kinetic:       -345.057699
Potential:      +70.104703
External:        +0.000000
XC:             +95.206862
Entropy (-ST):   -3.461378
Local:           -4.289483
--------------------------
Free energy:   -187.496994
Extrapolated:  -185.766305

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45047    1.44266
  0   476     -0.44749    1.43063
  0   477     -0.41278    1.27947
  0   478     -0.39328    1.18735

  1   475     -0.38230    1.13390
  1   476     -0.36942    1.07017
  1   477     -0.36044    1.02542
  1   478     -0.35194    0.98292


Fermi level: -0.35536

No gap

Forces in eV/Ang:
  0 Pd    0.00064   -0.00670   -0.00295
  1 Pd    0.00163    0.00675   -0.00349
  2 Pd   -0.00723    0.00755   -0.01334
  3 Au    0.00168   -0.00061   -0.00115
  4 Pd    0.00244    0.00296   -0.02055
  5 Au   -0.00901    0.00217   -0.00960
  6 Pd   -0.00599   -0.00015   -0.00380
  7 Au   -0.00194    0.00520    0.00850
  8 Pd   -0.00214   -0.00118   -0.00346
  9 Pd   -0.00382    0.00112   -0.00800
 10 Pd    0.01054    0.00258   -0.01941
 11 Pd   -0.00116   -0.00216    0.00230
 12 Pd   -0.00711    0.00065    0.00281
 13 Pd   -0.00912   -0.00095   -0.02203
 14 Au   -0.00523   -0.00685   -0.02656
 15 Pd    0.00589    0.00832   -0.00879
 16 Au    0.00094   -0.00061    0.01036
 17 Pd    0.00394   -0.00202   -0.01689
 18 Au   -0.00223    0.00462   -0.00769
 19 Au   -0.00684   -0.00570    0.01651
 20 Pd    0.00400    0.01091   -0.00606
 21 Pd   -0.00729   -0.00527   -0.00031
 22 Pd   -0.00705    0.00259    0.01081
 23 Pd    0.00794    0.00417   -0.00800
 24 Pd   -0.00540   -0.00146    0.00360
 25 Pd    0.00107   -0.00079    0.00842
 26 Pd   -0.00515    0.00300    0.01444
 27 Au   -0.00368   -0.00074   -0.00200
 28 Pd   -0.00206    0.00466   -0.01298
 29 Pd    0.00004    0.00061   -0.01258
 30 Pd    0.00495    0.00514   -0.01578
 31 Pd   -0.01097   -0.00702    0.00556
 32 Pd    0.00364   -0.00529   -0.00994
 33 Au    0.00922    0.00906   -0.00777
 34 Au    0.01086    0.00615    0.01066
 35 Pd   -0.00959   -0.00126   -0.00326
 36 Pd   -0.00459   -0.00179    0.01787
 37 Pd   -0.00322    0.00340    0.01833
 38 Pd    0.00306   -0.00958    0.01474
 39 Pd    0.01439    0.00750   -0.00825
 40 Pd    0.00614   -0.00270    0.00576
 41 Pd    0.00593   -0.00741    0.02597
 42 Pd   -0.01035    0.00349    0.02221
 43 Pd   -0.00279    0.00444    0.00483
 44 Pd    0.00446    0.00317    0.00864
 45 Pd   -0.00098    0.00368   -0.01348
 46 Au    0.00158    0.00018   -0.03168
 47 Pd    0.00254    0.00443   -0.01252
 48 Pd    0.00225   -0.00012    0.00226
 49 Pd    0.00287   -0.01158    0.00932
 50 Pd    0.00464   -0.00172    0.01364
 51 Pd   -0.00214   -0.00268    0.00948
 52 Pd    0.00237    0.00681    0.00243
 53 Pd   -0.00380   -0.00461    0.00880
 54 Au    0.00225   -0.00280    0.00344
 55 Au    0.00672   -0.01231    0.01800
 56 Pd    0.00508   -0.00815    0.01816
 57 Pd    0.01324    0.00579    0.00467
 58 Pd   -0.00307    0.00069    0.00931
 59 Pd   -0.00744    0.00046    0.01313
 60 Pd   -0.00578   -0.00960    0.00247
 61 Au   -0.00225   -0.00504   -0.01624
 62 Pd   -0.00459   -0.00101   -0.01577
 63 Pd    0.01010   -0.00341    0.00378

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    58.824    58.824   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    325.291   325.291   1.1% |
Hamiltonian:                                36.336     0.140   0.0% |
 Atomic:                                     8.035     5.897   0.0% |
  XC Correction:                             2.138     2.138   0.0% |
 Calculate atomic Hamiltonians:             21.010    21.010   0.1% |
 Communicate:                                0.079     0.079   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.082     0.082   0.0% |
 XC 3D grid:                                 6.987     6.987   0.0% |
LCAO initialization:                       290.490     0.407   0.0% |
 LCAO eigensolver:                          14.669     0.003   0.0% |
  Calculate projections:                     0.176     0.176   0.0% |
  DenseAtomicCorrection:                     0.167     0.167   0.0% |
  Distribute overlap matrix:                 3.818     3.818   0.0% |
  Orbital Layouts:                           1.585     1.585   0.0% |
  Potential matrix:                          8.830     8.830   0.0% |
  Sum over cells:                            0.089     0.089   0.0% |
 LCAO to grid:                             271.924   271.924   0.9% |
 Set positions (LCAO WFS):                   3.491     1.428   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.459     1.459   0.0% |
  ST tci:                                    0.490     0.490   0.0% |
  mktci:                                     0.110     0.110   0.0% |
PWDescriptor:                                0.986     0.986   0.0% |
Redistribute:                                0.074     0.074   0.0% |
SCF-cycle:                               28056.148  1714.618   5.9% |-|
 Davidson:                               23953.026  5366.669  18.6% |------|
  Apply H:                                1679.067  1650.634   5.7% |-|
   HMM T:                                   28.433    28.433   0.1% |
  Subspace diag:                          3780.796     0.045   0.0% |
   calc_h_matrix:                         2457.079   763.074   2.6% ||
    Apply H:                              1694.005  1661.917   5.8% |-|
     HMM T:                                 32.088    32.088   0.1% |
   diagonalize:                             70.463    70.463   0.2% |
   rotate_psi:                            1253.209  1253.209   4.3% |-|
  calc. matrices:                         8276.342  4942.313  17.1% |------|
   Apply H:                               3334.029  3275.813  11.3% |----|
    HMM T:                                  58.216    58.216   0.2% |
  diagonalize:                            2334.987  2334.987   8.1% |--|
  rotate_psi:                             2515.166  2515.166   8.7% |--|
 Density:                                 1487.042     0.008   0.0% |
  Atomic density matrices:                   5.457     5.457   0.0% |
  Mix:                                     532.288   532.288   1.8% ||
  Multipole moments:                         0.197     0.197   0.0% |
  Pseudo density:                          949.092   949.085   3.3% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              800.962     3.154   0.0% |
  Atomic:                                  162.324   111.820   0.4% |
   XC Correction:                           50.504    50.504   0.2% |
  Calculate atomic Hamiltonians:           477.050   477.050   1.7% ||
  Communicate:                               0.875     0.875   0.0% |
  Poisson:                                   1.855     1.855   0.0% |
  XC 3D grid:                              155.704   155.704   0.5% |
 Orthonormalize:                           100.500     0.003   0.0% |
  calc_s_matrix:                            15.875    15.875   0.1% |
  inverse-cholesky:                          1.881     1.881   0.0% |
  projections:                              55.753    55.753   0.2% |
  rotate_psi_s:                             26.988    26.988   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     125.087   125.087   0.4% |
-------------------------------------------------------------------
Total:                                             28893.238 100.0%

Memory usage: 2.07 GiB
Date: Mon Mar 27 21:36:29 2023
