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

User:   lacmarco@node501.cluster
Date:   Wed Mar 29 07:36:19 2023
Arch:   x86_64
Pid:    5971
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -13714996.335761

Spin-paired calculation

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

Symmetries present (total): 1

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

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

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

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

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

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

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

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 253.93 MiB
  Calculator: 1157.99 MiB
    Density: 86.43 MiB
      Arrays: 36.17 MiB
      Localized functions: 36.24 MiB
      Mixer: 14.02 MiB
    Hamiltonian: 24.53 MiB
      Arrays: 23.65 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.88 MiB
    Wavefunctions: 1047.02 MiB
      Arrays psit_nG: 483.80 MiB
      Eigensolver: 539.32 MiB
      Projections: 5.10 MiB
      Projectors: 4.38 MiB
      PW-descriptor: 14.43 MiB

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

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

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Au     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 Au     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 Au     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 Au     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 Au     7.958565    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.377329    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796094    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.214858    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796094    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.377329    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.958565    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.377329    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.796094    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.214858    6.552992   14.633665    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633623    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  28 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 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 Pd    10.796094    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.864743    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.283507    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.702272    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.283507    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.214858    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.796094    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214858    1.638248   14.633665    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633623    4.095620   14.633665    ( 0.0000,  0.0000,  0.0000)
  42 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 Au     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 Au    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 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 Pd    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 Au     7.958565    9.010364   14.633665    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.702272    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  61 Au     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 07:44:10  -239.891459
iter:   2 07:47:03  -223.376664  -1.32  -1.20
iter:   3 07:50:07  -230.225551  -1.28  -1.27
iter:   4 07:53:14  -219.295122  -0.98  -1.28
iter:   5 07:56:14  -203.391131  -0.84  -1.40
iter:   6 07:59:15  -192.896826  -1.88  -1.73
iter:   7 08:02:17  -188.094430  -1.90  -1.80
iter:   8 08:05:16  -187.182054  -2.55  -1.84
iter:   9 08:08:16  -187.831552  -2.09  -1.92
iter:  10 08:11:16  -185.826577  -2.50  -2.01
iter:  11 08:14:15  -185.483490  -3.11  -2.11
iter:  12 08:17:17  -185.348185c -3.15  -2.17
iter:  13 08:20:16  -185.129214c -2.93  -2.24
iter:  14 08:23:14  -185.125911c -3.21  -2.34
iter:  15 08:26:11  -185.116728c -3.59  -2.45
iter:  16 08:29:08  -185.180807c -3.70  -2.51
iter:  17 08:32:00  -185.062573c -3.53  -2.49
iter:  18 08:34:57  -185.020110c -4.07  -2.71
iter:  19 08:37:56  -185.007194c -4.47  -2.86
iter:  20 08:40:49  -185.003554c -4.53  -3.00
iter:  21 08:43:49  -185.005909c -4.66  -3.08
iter:  22 08:46:44  -185.000592c -4.95  -3.13
iter:  23 08:49:38  -184.997948c -5.10  -3.20
iter:  24 08:52:33  -184.995506c -5.21  -3.35
iter:  25 08:55:35  -184.995532c -5.27  -3.46
iter:  26 08:58:30  -184.994844c -5.69  -3.58
iter:  27 09:01:35  -184.995315c -5.95  -3.64
iter:  28 09:05:00  -184.994634c -6.26  -3.66
iter:  29 09:07:54  -184.995098c -6.47  -3.70
iter:  30 09:11:24  -184.994775c -6.30  -3.73
iter:  31 09:14:23  -184.995057c -6.30  -3.79
iter:  32 09:18:22  -184.994974c -6.49  -3.87
iter:  33 09:22:19  -184.995203c -6.71  -3.94
iter:  34 09:25:34  -184.995011c -6.66  -4.01c
iter:  35 09:29:22  -184.995356c -6.84  -3.99
iter:  36 09:33:22  -184.995107c -7.06  -4.11c
iter:  37 09:36:52  -184.995136c -7.18  -4.23c
iter:  38 09:40:15  -184.995030c -7.07  -4.30c
iter:  39 09:43:51  -184.995094c -7.40c -4.38c

Converged after 39 iterations.

Dipole moment: (-32.392914, -0.370069, -0.020047) |e|*Ang

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

Kinetic:       -305.324299
Potential:      +33.550971
External:        +0.000000
XC:             +93.045857
Entropy (-ST):   -3.568251
Local:           -4.483497
--------------------------
Free energy:   -186.779220
Extrapolated:  -184.995094

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45521    1.45861
  0   478     -0.44771    1.42850
  0   479     -0.43558    1.37771
  0   480     -0.42049    1.31127

  1   477     -0.38761    1.15625
  1   478     -0.37418    1.09016
  1   479     -0.35894    1.01420
  1   480     -0.34942    0.96661


Fermi level: -0.35610

No gap

Forces in eV/Ang:
  0 Pd   -0.00627    0.07093   -0.03441
  1 Pd   -0.06396    0.03673   -0.15107
  2 Pd    0.00384    0.04237   -0.06551
  3 Pd    0.02251   -0.09059   -0.16687
  4 Au    0.25136    0.13091   -0.20791
  5 Pd    0.19069   -0.37246   -0.24016
  6 Au   -0.13423    0.34380   -0.22444
  7 Au   -0.21806   -0.26391   -0.22386
  8 Au   -0.13261    0.11082    0.19542
  9 Pd    0.00757    0.36279    0.24938
 10 Au    0.25717   -0.09910    0.17621
 11 Pd   -0.03274    0.21907    0.05820
 12 Pd   -0.14854    0.17819    0.04012
 13 Pd   -0.14176    0.14337    0.07348
 14 Pd    0.08091   -0.08728   -0.08211
 15 Pd    0.07543    0.22452    0.15136
 16 Pd   -0.09807   -0.00630   -0.04651
 17 Au    0.00907   -0.00324   -0.42309
 18 Pd    0.09587   -0.00698   -0.04950
 19 Pd    0.00753   -0.04317    0.03655
 20 Pd   -0.01197   -0.11178    0.19041
 21 Pd    0.06132    0.13713    0.07730
 22 Pd    0.09537   -0.10424    0.04373
 23 Pd   -0.00854    0.14702    0.19129
 24 Pd    0.20282   -0.21009   -0.21278
 25 Pd    0.01180   -0.29498   -0.05548
 26 Pd   -0.10084    0.12687   -0.10648
 27 Pd    0.12535   -0.38439   -0.20152
 28 Pd    0.03070   -0.11565    0.08258
 29 Pd    0.07327   -0.09842   -0.08412
 30 Au   -0.03906   -0.16334    0.60100
 31 Pd    0.09112   -0.13690   -0.04814
 32 Pd    0.07873    0.09579    0.06760
 33 Pd    0.06199   -0.05634   -0.01753
 34 Pd   -0.05671    0.11842    0.09378
 35 Pd   -0.02492    0.03782    0.11521
 36 Pd   -0.18499    0.11320   -0.10889
 37 Pd   -0.16919    0.07905   -0.10003
 38 Pd    0.10111   -0.04043   -0.11842
 39 Pd    0.13491   -0.18735   -0.12097
 40 Pd   -0.12162    0.05267   -0.34713
 41 Au    0.00033    0.17375   -0.21903
 42 Pd    0.02171    0.00272   -0.09606
 43 Pd    0.02532    0.25103    0.07629
 44 Pd   -0.09140   -0.09769   -0.08207
 45 Pd   -0.00121    0.15772    0.07925
 46 Pd    0.13337    0.16016    0.03315
 47 Au    0.09311    0.04617    0.63181
 48 Pd   -0.04468   -0.09948    0.08077
 49 Au    0.00209    0.00946   -0.42206
 50 Pd    0.05080   -0.10390    0.08183
 51 Pd   -0.00824   -0.01683    0.06133
 52 Pd   -0.19277    0.02604    0.07733
 53 Pd   -0.06279    0.13793    0.07407
 54 Pd    0.10592    0.04585    0.16783
 55 Pd    0.00406   -0.03420    0.07050
 56 Pd    0.10847    0.14994   -0.09264
 57 Pd   -0.22841   -0.19148   -0.21019
 58 Pd   -0.20802   -0.23353   -0.23938
 59 Au    0.14811    0.06265   -0.46798
 60 Pd    0.19686    0.03463    0.14807
 61 Au    0.10052   -0.32450    0.61089
 62 Au   -0.30534    0.06744    0.66227
 63 Pd   -0.23462   -0.11753   -0.05079

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.701645    0.007093    9.996559    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.114640    2.461045    9.984893    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540184    0.004237    9.993449    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.960816    2.448313    9.983313    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.402465    3.289587   12.296042    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.977634    0.781878   12.292817    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526378    3.310876   12.294388    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.099230    0.792733   12.294446    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.526539    1.649330   14.653207    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.959322    4.131899   14.658603    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.403046    1.628338   14.651286    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.792820    4.117527   14.639485    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200004    4.932563   16.954510    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781918    2.471709   16.957846    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.385421    4.906016   16.942287    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.966108    2.479824   16.965633    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529993    4.914114    9.995349    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.959472    7.371792    9.957691    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.386916    4.914046    9.995050    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.796847    7.367799   10.003655    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.213662    8.180063   12.335873    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.802226    5.747581   12.324562    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.386866    8.180816   12.321206    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957711    5.748570   12.335962    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397611    6.531983   14.612387    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.797274    8.980866   14.628117    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.204774    6.565679   14.623017    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.646158    8.971925   14.613513    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.380399   -0.011565   16.958756    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640949    7.362274   16.942086    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.535895   -0.016334   17.010598    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.805206    7.358426   16.945684    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.385203    0.009579   10.006760    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.802293    2.451738    9.998247    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859072    0.011842   10.009378    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281016    2.461154   10.011521    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683773    3.287816   12.305943    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.266588    0.827029   12.306830    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224970    3.272453   12.304991    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809585    0.800389   12.304736    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.202696    1.643515   14.598952    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.633655    4.112995   14.611762    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.704443    1.638520   14.624059    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.123568    4.120723   14.641294    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.530661    4.904975   16.942290    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120915    2.473144   16.958422    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.715608    4.930760   16.953813    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.292819    2.461990   17.013679    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210390    4.904796   10.008077    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.633831    7.373062    9.957794    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.707352    4.904354   10.008183    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.120212    7.370433   10.006133    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.520524    8.193844   12.324565    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.114758    5.747662   12.324240    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.062979    8.195825   12.333616    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634029    5.730448   12.323882    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.063234    6.567986   14.624402    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.448310    8.991216   14.612646    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.518999    6.529639   14.609727    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.973376    9.016629   14.586867    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.721958    0.003463   16.965305    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.968617    7.339666   17.011587    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.834209    0.006744   17.016725    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.097574    7.360363   16.945419    ( 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 09:48:42  -193.777953  -1.52
iter:   2 09:51:39  -212.846415  -1.53  -1.88
iter:   3 09:54:35  -186.736920  -2.10  -1.64
iter:   4 09:57:40  -185.706412  -2.68  -2.27
iter:   5 10:00:44  -185.509121  -3.24  -2.46
iter:   6 10:03:41  -185.534208c -3.23  -2.54
iter:   7 10:06:37  -185.393910c -3.71  -2.54
iter:   8 10:09:34  -185.306096c -3.61  -2.66
iter:   9 10:12:59  -185.297024c -4.15  -2.94
iter:  10 10:16:39  -185.293299c -4.68  -3.04
iter:  11 10:19:35  -185.288303c -4.85  -3.11
iter:  12 10:22:33  -185.288553c -4.70  -3.19
iter:  13 10:26:13  -185.289184c -4.78  -3.29
iter:  14 10:29:38  -185.288408c -5.30  -3.28
iter:  15 10:33:21  -185.285825c -5.37  -3.37
iter:  16 10:36:20  -185.285186c -5.56  -3.49
iter:  17 10:39:36  -185.284403c -5.76  -3.62
iter:  18 10:43:11  -185.284208c -5.88  -3.68
iter:  19 10:46:06  -185.283959c -6.13  -3.78
iter:  20 10:49:42  -185.284884c -6.03  -3.77
iter:  21 10:52:47  -185.283821c -6.24  -3.75
iter:  22 10:55:47  -185.284123c -6.20  -3.94
iter:  23 10:58:49  -185.283885c -6.53  -4.01c
iter:  24 11:01:55  -185.283990c -6.94  -4.12c
iter:  25 11:04:55  -185.283910c -7.01  -4.15c
iter:  26 11:07:56  -185.284181c -7.00  -4.20c
iter:  27 11:10:56  -185.283898c -7.07  -4.15c
iter:  28 11:13:53  -185.284039c -7.24  -4.24c
iter:  29 11:16:53  -185.284001c -7.49c -4.35c

Converged after 29 iterations.

Dipole moment: (-32.981798, -3.954010, -0.030792) |e|*Ang

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

Kinetic:       -322.926588
Potential:      +48.724527
External:        +0.000000
XC:             +95.148645
Entropy (-ST):   -3.578263
Local:           -4.441453
--------------------------
Free energy:   -187.073132
Extrapolated:  -185.284001

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.45915    1.45256
  0   478     -0.45198    1.42360
  0   479     -0.43702    1.36031
  0   480     -0.41943    1.28148

  1   477     -0.39043    1.14330
  1   478     -0.37701    1.07704
  1   479     -0.36477    1.01600
  1   480     -0.35573    0.97079


Fermi level: -0.36157

No gap

Forces in eV/Ang:
  0 Pd   -0.05864    0.00352   -0.08293
  1 Pd   -0.03503    0.00009   -0.10584
  2 Pd    0.00244   -0.01058   -0.06436
  3 Pd    0.00441   -0.03351   -0.08011
  4 Au   -0.02461   -0.04069    0.04961
  5 Pd    0.00233    0.01145    0.02950
  6 Au    0.02341   -0.07667    0.02281
  7 Au    0.04965    0.05736   -0.00434
  8 Au    0.09113   -0.05080   -0.03258
  9 Pd    0.03554   -0.00584   -0.00152
 10 Au   -0.11384    0.02581   -0.04759
 11 Pd    0.03595    0.04192   -0.02322
 12 Pd    0.00186    0.05675   -0.01505
 13 Pd    0.01601    0.09590    0.05965
 14 Pd    0.05435   -0.02758    0.02518
 15 Pd    0.01143    0.05780    0.08563
 16 Pd   -0.01062    0.05227   -0.06328
 17 Au   -0.01236    0.01002   -0.17449
 18 Pd    0.01187    0.02816   -0.02694
 19 Pd    0.02135   -0.00128    0.04571
 20 Pd    0.08690   -0.09688   -0.07162
 21 Pd    0.07442    0.03068   -0.03351
 22 Pd   -0.04911   -0.12317   -0.17435
 23 Pd    0.01438    0.13427   -0.04906
 24 Pd   -0.03430    0.01398    0.03854
 25 Pd    0.09730   -0.02778    0.10415
 26 Pd    0.03463   -0.00821   -0.01032
 27 Pd   -0.07571   -0.00372    0.05023
 28 Pd   -0.08271   -0.07728    0.03600
 29 Pd    0.01500   -0.07016   -0.06843
 30 Au    0.06839   -0.04360    0.23775
 31 Pd    0.02213   -0.08312   -0.03333
 32 Pd    0.06370    0.00341   -0.01751
 33 Pd    0.04361   -0.04095   -0.07235
 34 Pd    0.00254    0.01674    0.00780
 35 Pd   -0.00526    0.01013    0.00119
 36 Pd    0.00836    0.00695   -0.03370
 37 Pd   -0.05049    0.03098   -0.12616
 38 Pd   -0.00981    0.02022   -0.05379
 39 Pd    0.00084   -0.02390   -0.04473
 40 Pd    0.05826    0.01224    0.06051
 41 Au   -0.00962   -0.00347    0.16845
 42 Pd   -0.05060    0.07957    0.02308
 43 Pd   -0.06062    0.05162   -0.02138
 44 Pd   -0.05613   -0.01581    0.01988
 45 Pd    0.00086    0.07597    0.07341
 46 Pd   -0.01162    0.05601   -0.01162
 47 Au   -0.02654    0.05918    0.20335
 48 Pd   -0.00784   -0.03388    0.07278
 49 Au    0.01519    0.00681   -0.14250
 50 Pd    0.00919   -0.01681    0.05328
 51 Pd   -0.01406    0.00985    0.06002
 52 Pd    0.00038   -0.05077   -0.10928
 53 Pd   -0.09664    0.09594   -0.03833
 54 Pd   -0.03437   -0.09316   -0.13676
 55 Pd    0.00301    0.12694   -0.09734
 56 Pd   -0.02221   -0.02104   -0.04238
 57 Pd    0.09850   -0.05135    0.08773
 58 Pd    0.03565    0.09095    0.04795
 59 Au   -0.10370   -0.08708    0.23938
 60 Pd   -0.02438   -0.04468   -0.01595
 61 Au   -0.02224   -0.01495    0.11433
 62 Au    0.00293   -0.05322    0.14155
 63 Pd   -0.02386   -0.04376   -0.06136

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.695309    0.008567    9.987203    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109922    2.461624    9.971291    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540503    0.003768    9.985587    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.961634    2.443343    9.972203    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.403743    3.287287   12.298097    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.980837    0.777323   12.292232    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.526788    3.308048   12.293336    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.101133    0.794745   12.290514    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.534179    1.645644   14.652770    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963221    4.136903   14.662307    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394921    1.629548   14.648955    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796137    4.125383   14.637917    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.197899    4.941364   16.953531    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.781424    2.484135   16.965332    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.392457    4.901728   16.943693    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968493    2.489454   16.977090    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527343    4.919578    9.987895    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958298    7.372808    9.932568    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.389666    4.916934    9.991416    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.799235    7.366993   10.009084    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222722    8.168023   12.331205    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.811094    5.752971   12.322196    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.383120    8.166096   12.303334    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.959108    5.765134   12.333708    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.397106    6.530213   14.613189    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.807810    8.973337   14.638338    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.206895    6.566772   14.620268    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.640046    8.965571   14.615732    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.372075   -0.021580   16.963866    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643681    7.353283   16.933501    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.542566   -0.023506   17.045209    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.808972    7.347460   16.941392    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.393200    0.011428   10.005945    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.807894    2.446509    9.990277    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858463    0.015458   10.011661    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280069    2.462818   10.013433    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.681795    3.290311   12.300670    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.258594    0.831550   12.291857    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225493    3.273978   12.297433    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.811766    0.794941   12.298101    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.207009    1.645634   14.600008    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.632637    4.115320   14.626288    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.699396    1.647028   14.625025    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.117511    4.130107   14.640202    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.523272    4.901779   16.943133    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.120987    2.483672   16.967461    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.716440    4.939201   16.953090    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.291439    2.469001   17.045108    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.208864    4.899650   10.017072    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.635480    7.373933    9.936091    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709117    4.900955   10.015121    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118588    7.371220   10.013469    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.517575    8.188846   12.314137    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.103503    5.760008   12.321309    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.060965    8.186624   12.321667    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634412    5.743423   12.314619    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.062552    6.568072   14.618456    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.455248    8.982784   14.618721    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.519567    6.535695   14.611118    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964639    9.008336   14.605080    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.722415   -0.000754   16.965903    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.967809    7.333044   17.033221    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.829787    0.002128   17.042052    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.091399    7.353885   16.938103    ( 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 11:21:11  -187.622788  -2.22
iter:   2 11:24:08  -194.659176  -2.06  -2.15
iter:   3 11:27:29  -185.941613  -2.48  -1.88
iter:   4 11:30:34  -185.394359  -3.39  -2.48
iter:   5 11:33:41  -185.372347  -3.89  -2.88
iter:   6 11:36:42  -185.350878c -4.34  -2.94
iter:   7 11:39:41  -185.342661c -4.65  -3.09
iter:   8 11:42:57  -185.340534c -4.51  -3.22
iter:   9 11:45:53  -185.338023c -5.05  -3.34
iter:  10 11:48:48  -185.337941c -5.59  -3.45
iter:  11 11:51:43  -185.337363c -5.49  -3.51
iter:  12 11:55:21  -185.337656c -5.53  -3.64
iter:  13 11:59:03  -185.336865c -5.76  -3.61
iter:  14 12:02:20  -185.336777c -6.33  -3.82
iter:  15 12:05:16  -185.336358c -6.42  -3.90
iter:  16 12:08:14  -185.336556c -6.36  -3.90
iter:  17 12:11:11  -185.336176c -6.43  -4.02c
iter:  18 12:14:37  -185.336079c -6.80  -4.16c
iter:  19 12:17:42  -185.336167c -6.99  -4.18c
iter:  20 12:21:23  -185.336217c -6.74  -4.30c
iter:  21 12:25:02  -185.336115c -7.23  -4.47c
iter:  22 12:28:14  -185.336243c -7.27  -4.48c
iter:  23 12:31:08  -185.336216c -7.84c -4.59c

Converged after 23 iterations.

Dipole moment: (-33.745515, -3.522151, -0.035430) |e|*Ang

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

Kinetic:       -327.573294
Potential:      +52.500435
External:        +0.000000
XC:             +96.051996
Entropy (-ST):   -3.579379
Local:           -4.525663
--------------------------
Free energy:   -187.125906
Extrapolated:  -185.336216

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46283    1.44973
  0   478     -0.45406    1.41406
  0   479     -0.44034    1.35567
  0   480     -0.42231    1.27456

  1   477     -0.39289    1.13385
  1   478     -0.37981    1.06916
  1   479     -0.36790    1.00973
  1   480     -0.35998    0.97015


Fermi level: -0.36596

No gap

Forces in eV/Ang:
  0 Pd   -0.01748   -0.00411   -0.06275
  1 Pd    0.00405   -0.00997   -0.05499
  2 Pd   -0.00281   -0.00839   -0.02909
  3 Pd    0.00160    0.00309   -0.01372
  4 Au   -0.04910    0.00291   -0.00703
  5 Pd   -0.02832    0.02878    0.01531
  6 Au    0.03382   -0.00268   -0.00553
  7 Au    0.01176   -0.02367    0.02710
  8 Au   -0.00844   -0.03868    0.05693
  9 Pd   -0.01117   -0.03752   -0.05086
 10 Au   -0.00079   -0.01248    0.01921
 11 Pd    0.03012   -0.03520   -0.04383
 12 Pd    0.03461    0.00224    0.02400
 13 Pd    0.03370   -0.00474    0.00365
 14 Pd    0.00497    0.00842    0.04692
 15 Pd   -0.01049   -0.01600    0.03962
 16 Pd    0.01484    0.01450   -0.00847
 17 Au   -0.01571    0.00780   -0.14281
 18 Pd   -0.01174   -0.00451    0.00725
 19 Pd    0.02408    0.00981   -0.01908
 20 Pd    0.02839    0.03497   -0.08452
 21 Pd    0.00793   -0.04599   -0.01326
 22 Pd   -0.04388    0.05811   -0.03171
 23 Pd   -0.01818   -0.01225   -0.08267
 24 Pd   -0.05004    0.06716    0.04813
 25 Pd    0.00142    0.06784    0.02500
 26 Pd    0.03712   -0.04623   -0.01989
 27 Pd   -0.02376    0.06671    0.04692
 28 Pd   -0.03453   -0.00289   -0.00359
 29 Pd   -0.01090   -0.03991   -0.01786
 30 Au    0.01266    0.02784    0.11979
 31 Pd   -0.01292   -0.01874    0.00492
 32 Pd    0.01588   -0.00989   -0.04430
 33 Pd   -0.00736    0.00149   -0.05745
 34 Pd    0.01677   -0.02526   -0.06540
 35 Pd    0.01075    0.01411   -0.06496
 36 Pd    0.02348    0.00920    0.03556
 37 Pd    0.04429   -0.06535    0.03328
 38 Pd   -0.01169    0.03716    0.04933
 39 Pd   -0.03980    0.00367    0.05378
 40 Pd    0.01974   -0.01146    0.12014
 41 Au   -0.02180   -0.02482    0.05560
 42 Pd   -0.01994   -0.00022    0.04144
 43 Pd    0.00264   -0.03107   -0.05666
 44 Pd   -0.00649    0.01561    0.02503
 45 Pd    0.00700   -0.01443    0.01059
 46 Pd   -0.03914   -0.00193    0.02849
 47 Au   -0.02831    0.00374    0.10950
 48 Pd    0.00729    0.00154    0.00538
 49 Au    0.00266    0.00211   -0.12739
 50 Pd   -0.00808    0.00854   -0.00569
 51 Pd   -0.00252    0.00836   -0.03220
 52 Pd    0.06939    0.00710   -0.04729
 53 Pd    0.01544   -0.03616   -0.02196
 54 Pd   -0.04810    0.01397   -0.07262
 55 Pd   -0.00273    0.00968   -0.03907
 56 Pd   -0.04137   -0.01948   -0.04800
 57 Pd    0.03836    0.05800    0.05748
 58 Pd    0.06350    0.04706    0.05759
 59 Au    0.00891   -0.00934    0.08677
 60 Pd   -0.02780   -0.01461   -0.02589
 61 Au   -0.01982   -0.00498    0.06668
 62 Au    0.00940    0.00050    0.07068
 63 Pd    0.03447   -0.00419   -0.01196

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690848    0.008939    9.975735    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.108464    2.460746    9.958711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540273    0.002763    9.978782    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962245    2.441527    9.965692    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.399271    3.287594   12.296752    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.979359    0.777388   12.292667    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.530529    3.308633   12.291021    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102091    0.790938   12.291402    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.534991    1.640021   14.661009    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.963171    4.135816   14.658433    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393445    1.627814   14.651594    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.800965    4.124781   14.632072    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.200795    4.945667   16.956497    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.784796    2.488598   16.968784    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395967    4.900849   16.949746    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968385    2.491959   16.986959    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.527793    4.923285    9.983983    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.955926    7.374141    9.903242    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.389635    4.917310    9.990823    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803190    7.367737   10.008707    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229419    8.167748   12.319801    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.815505    5.749681   12.320107    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.376724    8.167911   12.293351    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.957208    5.770079   12.323377    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.391630    6.537063   14.618466    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.811685    8.977822   14.644760    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.211832    6.561916   14.616180    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.635585    8.969820   14.621405    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364946   -0.026039   16.965622    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.643628    7.344520   16.927787    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.546273   -0.023305   17.075832    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.809115    7.340520   16.940279    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398428    0.011325   10.000352    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.809221    2.444588    9.980060    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.860092    0.014116   10.004570    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.280986    2.465411   10.006390    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683105    3.292977   12.302817    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.260591    0.825155   12.290420    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.224732    3.279050   12.300508    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808153    0.792500   12.302052    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.210356    1.645184   14.613875    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.629489    4.113896   14.637216    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.695218    1.649945   14.630146    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115904    4.130738   14.632974    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.519388    4.902141   16.946183    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121904    2.486316   16.972371    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.712439    4.942747   16.956682    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287845    2.472151   17.073484    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209027    4.897525   10.021307    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.636402    7.374557    9.909927    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708969    4.900306   10.017232    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117660    7.372470   10.012201    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.524402    8.188181   12.304903    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.101262    5.760380   12.317891    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.054682    8.185503   12.309158    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.634217    5.748944   12.306804    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057606    6.566431   14.609733    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.461298    8.986268   14.627029    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.526763    6.542529   14.617666    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.963595    9.004629   14.619902    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.720093   -0.003890   16.963604    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.965542    7.328329   17.052612    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.827783    0.000975   17.063511    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.092400    7.350466   16.933769    ( 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 12:35:40  -186.067704  -2.58
iter:   2 12:38:38  -185.803360  -2.69  -2.36
iter:   3 12:41:36  -186.103162c -3.27  -2.57
iter:   4 12:44:34  -185.378820  -3.77  -2.37
iter:   5 12:47:40  -185.371520  -4.59  -3.09
iter:   6 12:50:41  -185.365421c -4.49  -3.20
iter:   7 12:53:42  -185.364602c -5.03  -3.39
iter:   8 12:56:54  -185.363652c -5.39  -3.49
iter:   9 12:59:51  -185.364294c -5.83  -3.56
iter:  10 13:02:51  -185.366135c -5.45  -3.60
iter:  11 13:06:03  -185.363766c -5.61  -3.46
iter:  12 13:09:01  -185.363183c -6.10  -3.74
iter:  13 13:12:00  -185.363035c -6.49  -3.93
iter:  14 13:14:59  -185.362754c -6.46  -3.96
iter:  15 13:17:57  -185.363145c -6.45  -4.07c
iter:  16 13:21:00  -185.362657c -6.56  -4.15c
iter:  17 13:24:00  -185.362746c -7.00  -4.15c
iter:  18 13:27:25  -185.362688c -7.02  -4.33c
iter:  19 13:30:47  -185.362669c -7.53c -4.44c

Converged after 19 iterations.

Dipole moment: (-33.930392, -3.047957, -0.037038) |e|*Ang

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

Kinetic:       -334.293522
Potential:      +58.125522
External:        +0.000000
XC:             +97.125992
Entropy (-ST):   -3.575144
Local:           -4.533089
--------------------------
Free energy:   -187.150241
Extrapolated:  -185.362669

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.46816    1.45220
  0   478     -0.45739    1.40830
  0   479     -0.44449    1.35320
  0   480     -0.42644    1.27185

  1   477     -0.39649    1.12841
  1   478     -0.38309    1.06202
  1   479     -0.37124    1.00285
  1   480     -0.36366    0.96497


Fermi level: -0.37067

No gap

Forces in eV/Ang:
  0 Pd    0.01777    0.00311   -0.02850
  1 Pd    0.02065   -0.00967    0.00717
  2 Pd   -0.00263    0.00842   -0.01630
  3 Pd   -0.00366    0.00945   -0.00317
  4 Au   -0.00270   -0.01555   -0.02258
  5 Pd   -0.02546    0.03525   -0.00182
  6 Au   -0.01592   -0.03245   -0.01822
  7 Au   -0.00361    0.01278    0.00199
  8 Au   -0.03482    0.00036    0.05701
  9 Pd   -0.00808   -0.01802   -0.01269
 10 Au    0.02316    0.01487    0.03319
 11 Pd   -0.04237   -0.02530    0.00031
 12 Pd    0.00290   -0.02969    0.04273
 13 Pd    0.00483   -0.02973   -0.00872
 14 Pd   -0.01756   -0.00393    0.00461
 15 Pd   -0.00178   -0.01427    0.00955
 16 Pd    0.01255   -0.01252   -0.00985
 17 Au    0.01530   -0.00772   -0.07685
 18 Pd   -0.01416   -0.00159   -0.00327
 19 Pd   -0.00651    0.00248   -0.03215
 20 Pd   -0.02336    0.03840   -0.03144
 21 Pd   -0.06046    0.01094    0.02129
 22 Pd   -0.00738    0.04074    0.01541
 23 Pd   -0.00003   -0.01018   -0.04937
 24 Pd   -0.00001    0.02013   -0.00287
 25 Pd   -0.00036    0.02620   -0.00449
 26 Pd   -0.02963    0.01811   -0.04183
 27 Pd   -0.00053    0.03245    0.01926
 28 Pd    0.01056    0.01451    0.00306
 29 Pd   -0.01361    0.01940    0.00511
 30 Au   -0.03485    0.01172    0.04514
 31 Pd   -0.01527    0.03546    0.00451
 32 Pd   -0.01066    0.00250   -0.03195
 33 Pd   -0.01298    0.01028    0.00087
 34 Pd    0.00432   -0.00015   -0.03948
 35 Pd    0.00421    0.00302   -0.01723
 36 Pd    0.00661   -0.03787    0.02840
 37 Pd    0.01765   -0.01075    0.06170
 38 Pd    0.00932   -0.05463    0.04335
 39 Pd    0.00511    0.02521    0.04064
 40 Pd    0.01594   -0.02710    0.08122
 41 Au    0.02156   -0.05010   -0.00221
 42 Pd   -0.00783   -0.00842    0.04440
 43 Pd    0.02881   -0.02768   -0.00798
 44 Pd    0.00751   -0.00582   -0.00374
 45 Pd   -0.01661   -0.02742   -0.00968
 46 Pd    0.00282   -0.03712    0.02115
 47 Au    0.01073   -0.02471    0.04537
 48 Pd    0.00834    0.01024   -0.03689
 49 Au    0.00082   -0.00539   -0.08680
 50 Pd   -0.00387    0.00885   -0.03527
 51 Pd    0.00150   -0.00297   -0.05402
 52 Pd    0.02995    0.01862    0.00877
 53 Pd    0.06096   -0.01876    0.01233
 54 Pd    0.00044    0.04296    0.00156
 55 Pd    0.00718   -0.02562   -0.01516
 56 Pd    0.02176    0.01802   -0.04168
 57 Pd   -0.00823    0.02805   -0.00990
 58 Pd    0.01237   -0.01182   -0.00027
 59 Au    0.02093    0.03176    0.00180
 60 Pd   -0.00049    0.01011    0.00452
 61 Au   -0.00154    0.00495    0.05240
 62 Au   -0.00163    0.01076    0.03771
 63 Pd    0.01632    0.01265    0.00179

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.690760    0.009668    9.966993    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.109962    2.459291    9.953704    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539917    0.003471    9.973278    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962062    2.441416    9.961493    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.397661    3.285040   12.293977    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.975987    0.781591   12.292674    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.529666    3.303595   12.287976    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.102461    0.792226   12.291382    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.532185    1.637686   14.670605    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.962823    4.133715   14.656129    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.394298    1.629639   14.656118    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.797345    4.122538   14.630126    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201732    4.944428   16.962776    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.786423    2.488128   16.969949    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.395878    4.899347   16.952397    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.968501    2.492382   16.993023    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529176    4.923707    9.980201    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.957066    7.373683    9.880461    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388176    4.917764    9.989574    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803876    7.368162   10.005332    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229929    8.170580   12.311360    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.810334    5.751116   12.321825    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.373147    8.171114   12.289149    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956951    5.773133   12.313313    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.389804    6.541517   14.619920    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.814726    8.981406   14.647966    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209775    6.563055   14.609059    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.632975    8.974482   14.626173    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362737   -0.027156   16.967415    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.642254    7.343033   16.925312    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.543990   -0.022902   17.096400    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807755    7.341336   16.939793    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.399922    0.011888    9.994322    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808876    2.444474    9.975821    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861060    0.014298    9.997690    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281645    2.466817   10.002389    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.684153    3.289050   12.306288    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.262129    0.822733   12.295452    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.225758    3.273532   12.305797    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.808110    0.794314   12.307403    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214356    1.641809   14.629084    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.631283    4.107110   14.642970    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.692024    1.651266   14.637757    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.118101    4.128781   14.629615    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.517979    4.900953   16.946779    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.119966    2.485269   16.974107    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711727    4.940258   16.960323    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.287913    2.471042   17.092815    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209933    4.897407   10.019226    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.637081    7.374172    9.887359    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.708701    4.900754   10.014379    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.117298    7.372591   10.006011    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.529914    8.189488   12.301421    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.106647    5.760219   12.317943    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052498    8.189092   12.303424    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635186    5.749598   12.300765    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.058883    6.568237   14.600715    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.463447    8.989541   14.629402    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.530728    6.544255   14.619959    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.964264    9.006166   14.628228    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.719272   -0.004262   16.963533    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.964450    7.326728   17.068517    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.826465    0.001132   17.078696    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.093899    7.350071   16.931447    ( 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 13:35:28  -185.855167  -2.83
iter:   2 13:38:50  -185.623026  -2.85  -2.46
iter:   3 13:41:52  -185.395074c -3.80  -2.71
iter:   4 13:44:47  -185.414586c -4.47  -3.05
iter:   5 13:47:40  -185.380393c -4.86  -2.96
iter:   6 13:50:34  -185.377088c -4.88  -3.30
iter:   7 13:53:28  -185.376184c -5.18  -3.46
iter:   8 13:56:57  -185.375307c -5.48  -3.59
iter:   9 14:00:41  -185.375226c -6.06  -3.68
iter:  10 14:04:07  -185.377639c -5.82  -3.73
iter:  11 14:07:06  -185.375198c -5.89  -3.59
iter:  12 14:10:05  -185.374746c -6.11  -3.77
iter:  13 14:13:50  -185.374943c -6.52  -4.02c
iter:  14 14:17:44  -185.374814c -6.96  -4.09c
iter:  15 14:21:15  -185.374709c -6.77  -4.15c
iter:  16 14:24:38  -185.375009c -6.76  -4.21c
iter:  17 14:27:41  -185.374622c -6.97  -4.10c
iter:  18 14:31:13  -185.374591c -7.27  -4.32c
iter:  19 14:34:54  -185.374634c -7.58c -4.46c

Converged after 19 iterations.

Dipole moment: (-34.369115, -2.797705, -0.036632) |e|*Ang

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

Kinetic:       -339.016948
Potential:      +62.057914
External:        +0.000000
XC:             +97.917915
Entropy (-ST):   -3.570548
Local:           -4.548241
--------------------------
Free energy:   -187.159908
Extrapolated:  -185.374634

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47163    1.45556
  0   478     -0.45960    1.40661
  0   479     -0.44676    1.35166
  0   480     -0.42898    1.27144

  1   477     -0.39918    1.12872
  1   478     -0.38449    1.05592
  1   479     -0.37324    0.99972
  1   480     -0.36549    0.96100


Fermi level: -0.37329

No gap

Forces in eV/Ang:
  0 Pd    0.01545    0.00550    0.00322
  1 Pd    0.00515    0.00085    0.01580
  2 Pd    0.00605    0.00161   -0.00672
  3 Pd    0.00183    0.00657   -0.01043
  4 Au    0.01006    0.00179   -0.02126
  5 Pd   -0.00294    0.00745    0.00184
  6 Au   -0.00616    0.00472   -0.00776
  7 Au   -0.01954   -0.01086   -0.00256
  8 Au   -0.00852    0.00712    0.02868
  9 Pd   -0.01225    0.00053   -0.01306
 10 Au    0.00225    0.00227    0.01212
 11 Pd   -0.00753    0.00637    0.02089
 12 Pd   -0.00176   -0.02229   -0.00339
 13 Pd    0.00282   -0.02178    0.00957
 14 Pd   -0.01843    0.00720   -0.01650
 15 Pd   -0.00606   -0.01952    0.00401
 16 Pd   -0.00273   -0.01548   -0.00348
 17 Au    0.00705    0.00970   -0.01525
 18 Pd    0.00441   -0.00541   -0.00714
 19 Pd   -0.00762   -0.00398   -0.02552
 20 Pd   -0.01051    0.02223   -0.02249
 21 Pd   -0.02914   -0.00298   -0.00554
 22 Pd    0.00130    0.03955    0.00870
 23 Pd   -0.00460   -0.02360   -0.01915
 24 Pd   -0.00717    0.00030   -0.00073
 25 Pd   -0.00848    0.01017   -0.02273
 26 Pd   -0.00142   -0.01307   -0.01462
 27 Pd    0.01280    0.01067   -0.00783
 28 Pd    0.01210    0.01105    0.00796
 29 Pd   -0.01015    0.01588   -0.01610
 30 Au   -0.01980    0.00313    0.00223
 31 Pd   -0.00347    0.02154   -0.00197
 32 Pd   -0.01676    0.00091   -0.00129
 33 Pd   -0.00110    0.01166    0.02669
 34 Pd    0.00283    0.00303    0.00123
 35 Pd    0.00095   -0.00500    0.01762
 36 Pd   -0.00881   -0.00658   -0.00625
 37 Pd    0.00470   -0.00130    0.02290
 38 Pd    0.00595   -0.02459    0.01785
 39 Pd    0.01541    0.00567    0.00143
 40 Pd   -0.00791   -0.01833    0.05289
 41 Au   -0.00920    0.03203   -0.01224
 42 Pd    0.01818   -0.02567    0.02871
 43 Pd    0.02373   -0.00079    0.01408
 44 Pd    0.01299   -0.00393   -0.01439
 45 Pd   -0.01482   -0.01603    0.01073
 46 Pd    0.00395   -0.01725   -0.01151
 47 Au    0.00757   -0.01444    0.02187
 48 Pd   -0.00058    0.00746   -0.01085
 49 Au    0.00035   -0.00026   -0.01204
 50 Pd    0.00518    0.00336   -0.01340
 51 Pd    0.01026   -0.00150   -0.02607
 52 Pd    0.00114    0.01939   -0.00345
 53 Pd    0.04023   -0.00987   -0.01559
 54 Pd    0.00833    0.03403   -0.00861
 55 Pd   -0.00125   -0.03312   -0.00536
 56 Pd    0.00405    0.00317   -0.00294
 57 Pd   -0.01956    0.00595   -0.02165
 58 Pd    0.00902   -0.01537   -0.01259
 59 Au    0.01494    0.00169   -0.01728
 60 Pd   -0.00296    0.00519    0.03456
 61 Au    0.00033    0.00693    0.01059
 62 Au   -0.00215   -0.00568    0.01538
 63 Pd   -0.00316    0.00718   -0.00485

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.692165    0.010525    9.964547    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.110697    2.459029    9.953558    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.540621    0.003696    9.970576    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.962296    2.441998    9.958568    ( 0.0000,  0.0000,  0.0000)
   4 Au     9.398112    3.284373   12.291061    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.974720    0.783768   12.293276    ( 0.0000,  0.0000,  0.0000)
   6 Au     6.529072    3.302404   12.286528    ( 0.0000,  0.0000,  0.0000)
   7 Au     5.100540    0.791517   12.291194    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.531210    1.637471   14.676332    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.961408    4.133021   14.653641    ( 0.0000,  0.0000,  0.0000)
  10 Au     9.393791    1.630495   14.658322    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796041    4.122990   14.631972    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.201924    4.941731   16.963685    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.787462    2.485953   16.971914    ( 0.0000,  0.0000,  0.0000)
  14 Pd     9.393940    4.899783   16.951302    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967774    2.490310   16.995702    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.529133    4.922306    9.978394    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.958039    7.374949    9.871563    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.388444    4.917375    9.988217    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.803335    7.367789   10.001596    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.229534    8.173455   12.305617    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.806104    5.751040   12.321133    ( 0.0000,  0.0000,  0.0000)
  22 Pd     9.371910    8.176190   12.287782    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.956335    5.771760   12.307840    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.387924    6.543004   14.620733    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.815087    8.983654   14.646720    ( 0.0000,  0.0000,  0.0000)
  26 Pd    12.209630    6.561306   14.605486    ( 0.0000,  0.0000,  0.0000)
  27 Pd    13.633297    8.977237   14.626877    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.362968   -0.026594   16.969080    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.640706    7.344008   16.922089    ( 0.0000,  0.0000,  0.0000)
  30 Au     6.541579   -0.022596   17.103510    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.807112    7.343541   16.939200    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.398670    0.012086    9.992480    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.808964    2.445633    9.977468    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.861746    0.014712    9.996085    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.281925    2.466621   10.003454    ( 0.0000,  0.0000,  0.0000)
  36 Pd     3.683472    3.287433   12.306160    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.262909    0.821959   12.298640    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.226585    3.269536   12.309062    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.809862    0.795299   12.308670    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.214799    1.638759   14.640309    ( 0.0000,  0.0000,  0.0000)
  41 Au    13.630307    4.109567   14.644324    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.693155    1.648899   14.643496    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.121139    4.128469   14.630231    ( 0.0000,  0.0000,  0.0000)
  44 Pd     6.518876    4.900160   16.945362    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.117686    2.483496   16.976487    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.711767    4.937916   16.959670    ( 0.0000,  0.0000,  0.0000)
  47 Au     2.288527    2.469436   17.101844    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210036    4.898094   10.017981    ( 0.0000,  0.0000,  0.0000)
  49 Au    13.637409    7.374119    9.879252    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.709331    4.901209   10.012429    ( 0.0000,  0.0000,  0.0000)
  51 Pd     5.118413    7.372548   10.001643    ( 0.0000,  0.0000,  0.0000)
  52 Pd     6.531633    8.191877   12.299093    ( 0.0000,  0.0000,  0.0000)
  53 Pd     5.112281    5.759488   12.315521    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052559    8.193540   12.299583    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.635246    5.746571   12.297779    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.059275    6.568737   14.597831    ( 0.0000,  0.0000,  0.0000)
  57 Pd    16.462434    8.990921   14.628172    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.533385    6.543671   14.619558    ( 0.0000,  0.0000,  0.0000)
  59 Au     7.965498    9.005952   14.630272    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.718340   -0.004116   16.967665    ( 0.0000,  0.0000,  0.0000)
  61 Au     7.963959    7.327196   17.074434    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.826039   -0.000006   17.085300    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.093843    7.350559   16.929779    ( 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 14:39:13  -185.519857  -3.32
iter:   2 14:42:10  -185.661319  -3.34  -2.76
iter:   3 14:45:07  -185.590711c -3.65  -2.64
iter:   4 14:48:10  -185.382354c -4.29  -2.63
iter:   5 14:51:07  -185.380334c -5.31  -3.39
iter:   6 14:54:21  -185.378931c -5.42  -3.53
iter:   7 14:57:59  -185.378765c -5.71  -3.69
iter:   8 15:01:04  -185.378383c -5.91  -3.81
iter:   9 15:04:04  -185.378195c -6.45  -3.94
iter:  10 15:07:12  -185.378777c -6.32  -3.98
iter:  11 15:10:39  -185.378275c -6.46  -3.95
iter:  12 15:13:34  -185.378174c -6.67  -4.10c
iter:  13 15:17:16  -185.378303c -7.08  -4.27c
iter:  14 15:20:27  -185.378232c -7.41c -4.34c

Converged after 14 iterations.

Dipole moment: (-34.057987, -2.741839, -0.038314) |e|*Ang

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

Kinetic:       -340.693797
Potential:      +63.412088
External:        +0.000000
XC:             +98.221182
Entropy (-ST):   -3.569208
Local:           -4.533101
--------------------------
Free energy:   -187.162836
Extrapolated:  -185.378232

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   477     -0.47396    1.45819
  0   478     -0.46154    1.40776
  0   479     -0.44841    1.35158
  0   480     -0.43073    1.27182

  1   477     -0.40098    1.12936
  1   478     -0.38550    1.05265
  1   479     -0.37500    1.00021
  1   480     -0.36691    0.95975


Fermi level: -0.37496

No gap

Forces in eV/Ang:
  0 Pd    0.00279    0.00245    0.01486
  1 Pd   -0.00360   -0.00090    0.02180
  2 Pd    0.00640    0.00215    0.01171
  3 Pd    0.00123   -0.00169    0.00400
  4 Au    0.00616    0.00333    0.01198
  5 Pd   -0.00176    0.00295    0.00629
  6 Au   -0.00358   -0.00840    0.00609
  7 Au    0.00866    0.01300    0.00560
  8 Au   -0.00218    0.00821   -0.01139
  9 Pd    0.01142    0.00190   -0.00750
 10 Au    0.00650    0.01317   -0.00743
 11 Pd   -0.00365    0.00023    0.00449
 12 Pd   -0.00884    0.00012   -0.00736
 13 Pd   -0.00578   -0.00041    0.01178
 14 Pd   -0.00903    0.00932   -0.01653
 15 Pd    0.00035   -0.00539   -0.00452
 16 Pd    0.00162    0.00160   -0.00081
 17 Au    0.00345    0.00416    0.02082
 18 Pd    0.00546    0.00765   -0.00667
 19 Pd   -0.00523   -0.00807    0.00126
 20 Pd    0.00225   -0.02294    0.02100
 21 Pd    0.00595    0.01147   -0.00325
 22 Pd    0.00834   -0.02823    0.00846
 23 Pd    0.01282    0.00542    0.01317
 24 Pd    0.00988   -0.00894   -0.01747
 25 Pd    0.00111   -0.02513   -0.01366
 26 Pd   -0.01050    0.02358   -0.00741
 27 Pd   -0.00005   -0.02305   -0.02824
 28 Pd    0.00392   -0.00283    0.00545
 29 Pd   -0.00810    0.00814   -0.01087
 30 Au    0.00005   -0.01310   -0.01677
 31 Pd    0.00782   -0.00282   -0.00995
 32 Pd   -0.00819    0.00327    0.01411
 33 Pd    0.01036    0.00017    0.02048
 34 Pd    0.00099    0.00619    0.01707
 35 Pd   -0.00396   -0.00304    0.02119
 36 Pd   -0.00217    0.01506    0.01848
 37 Pd   -0.01086    0.01753    0.01746
 38 Pd   -0.00166    0.00952    0.01814
 39 Pd    0.00620    0.00631   -0.00018
 40 Pd    0.00025    0.01149   -0.00981
 41 Au    0.01022   -0.01289   -0.01826
 42 Pd   -0.00175    0.01547   -0.00706
 43 Pd   -0.01988   -0.00013    0.00219
 44 Pd    0.01179    0.00742   -0.00454
 45 Pd   -0.00505    0.00600    0.01243
 46 Pd    0.00157    0.00245   -0.01467
 47 Au   -0.00026    0.00375   -0.00194
 48 Pd    0.00301    0.00452    0.00963
 49 Au    0.00171   -0.00707    0.02449
 50 Pd   -0.00365    0.00495    0.00434
 51 Pd    0.00587   -0.00085    0.00415
 52 Pd   -0.01284   -0.01098    0.01136
 53 Pd   -0.01942    0.01317   -0.00226
 54 Pd    0.00232   -0.02357    0.00982
 55 Pd    0.00207    0.00615    0.00308
 56 Pd    0.00879    0.00481   -0.00467
 57 Pd   -0.00322   -0.01589   -0.01290
 58 Pd   -0.01083    0.00541   -0.01906
 59 Au   -0.00416   -0.00515   -0.00724
 60 Pd   -0.00581   -0.01084    0.02165
 61 Au   -0.00353    0.00118   -0.00561
 62 Au    0.00052   -0.01920    0.00059
 63 Pd   -0.00638   -0.00162   -0.00521

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    55.938    55.938   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    306.697   306.697   1.1% |
Hamiltonian:                                33.224     0.119   0.0% |
 Atomic:                                     6.062     4.023   0.0% |
  XC Correction:                             2.039     2.039   0.0% |
 Calculate atomic Hamiltonians:             20.283    20.283   0.1% |
 Communicate:                                0.005     0.005   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 6.677     6.677   0.0% |
LCAO initialization:                       267.341     0.415   0.0% |
 LCAO eigensolver:                          11.657     0.003   0.0% |
  Calculate projections:                     0.202     0.202   0.0% |
  DenseAtomicCorrection:                     0.171     0.171   0.0% |
  Distribute overlap matrix:                 0.017     0.017   0.0% |
  Orbital Layouts:                           2.112     2.112   0.0% |
  Potential matrix:                          9.084     9.084   0.0% |
  Sum over cells:                            0.069     0.069   0.0% |
 LCAO to grid:                             252.539   252.539   0.9% |
 Set positions (LCAO WFS):                   2.730     0.660   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.466     1.466   0.0% |
  ST tci:                                    0.489     0.489   0.0% |
  mktci:                                     0.111     0.111   0.0% |
PWDescriptor:                                0.730     0.730   0.0% |
Redistribute:                                0.055     0.055   0.0% |
SCF-cycle:                               27123.107  1332.239   4.8% |-|
 Davidson:                               23484.709  5457.562  19.6% |-------|
  Apply H:                                1580.763  1555.545   5.6% |-|
   HMM T:                                   25.218    25.218   0.1% |
  Subspace diag:                          3655.273     0.041   0.0% |
   calc_h_matrix:                         2321.639   749.569   2.7% ||
    Apply H:                              1572.069  1545.164   5.5% |-|
     HMM T:                                 26.906    26.906   0.1% |
   diagonalize:                             77.498    77.498   0.3% |
   rotate_psi:                            1256.096  1256.096   4.5% |-|
  calc. matrices:                         8133.915  4996.907  17.9% |------|
   Apply H:                               3137.008  3087.118  11.1% |---|
    HMM T:                                  49.890    49.890   0.2% |
  diagonalize:                            2095.952  2095.952   7.5% |--|
  rotate_psi:                             2561.244  2561.244   9.2% |---|
 Density:                                 1395.316     0.008   0.0% |
  Atomic density matrices:                   7.276     7.276   0.0% |
  Mix:                                     521.009   521.009   1.9% ||
  Multipole moments:                         0.194     0.194   0.0% |
  Pseudo density:                          866.829   866.822   3.1% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              807.627     3.018   0.0% |
  Atomic:                                  178.198   134.514   0.5% |
   XC Correction:                           43.685    43.685   0.2% |
  Calculate atomic Hamiltonians:           467.235   467.235   1.7% ||
  Communicate:                               0.932     0.932   0.0% |
  Poisson:                                   1.897     1.897   0.0% |
  XC 3D grid:                              156.346   156.346   0.6% |
 Orthonormalize:                           103.216     0.003   0.0% |
  calc_s_matrix:                            17.290    17.290   0.1% |
  inverse-cholesky:                          1.397     1.397   0.0% |
  projections:                              54.736    54.736   0.2% |
  rotate_psi_s:                             29.791    29.791   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                     110.225   110.225   0.4% |
-------------------------------------------------------------------
Total:                                             27897.319 100.0%

Memory usage: 2.07 GiB
Date: Wed Mar 29 15:21:17 2023
