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

User:   lacmarco@node501.cluster
Date:   Mon Mar 27 13:21:33 2023
Arch:   x86_64
Pid:    46682
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: 251.98 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     Pd     Pd     Pd               
                 Pd     Au    PAu    PPd    Au     Au       
                                                            
            Pd     Pd    PPd    PPd    Au     Pd            
       Au     Pd    PPd    PPd    Pd     Pd                 
                          Au     Au     Pd     Pd           
               Pd    AAu    PPd    PPd    Pd                
                                                            
                Au    APd    APd    PPd    Pd               
           Pd    PPd    PPd    PPd    Pd                    
                                                            
            Pd     Au     Pd     Pd                         
       Pd     Pd     Pd     Pd                              
                                                            
                                                            
                                                            
                                                            

Positions:
   0 Pd     3.702272    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.121036    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.539801    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.958565    2.457372   10.000000    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.377329    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.958565    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.539801    3.276496   12.316833    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.121036    0.819124   12.316833    ( 0.0000,  0.0000,  0.0000)
   8 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 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 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 Au     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 Au    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 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 Au     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 Au     6.539801    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.121036    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.702272    4.914744   16.950498    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.283507    2.457372   16.950498    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.214858    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.633623    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.702272    4.914744   10.000000    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.121036    7.372116   10.000000    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539801    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.121036    5.733868   12.316833    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.052387    8.191240   12.316833    ( 0.0000,  0.0000,  0.0000)
  55 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 Au    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 Pd     7.958565    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.864743    0.000000   16.950498    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.121036    7.372116   16.950498    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 13:30:08  -238.696685
iter:   2 13:33:24  -221.596516  -1.33  -1.20
iter:   3 13:36:37  -209.090171  -1.26  -1.27
iter:   4 13:39:48  -223.965743  -0.73  -1.36
iter:   5 13:42:57  -196.300747  -1.30  -1.48
iter:   6 13:46:09  -188.992711  -2.00  -1.77
iter:   7 13:49:25  -187.213649  -2.39  -1.82
iter:   8 13:52:38  -187.559013  -2.04  -1.89
iter:   9 13:55:51  -185.221372  -2.42  -1.93
iter:  10 13:59:06  -184.924563  -2.82  -2.07
iter:  11 14:02:29  -184.724346  -2.93  -2.15
iter:  12 14:05:41  -184.545283c -3.21  -2.26
iter:  13 14:08:51  -184.497499c -3.07  -2.40
iter:  14 14:12:04  -184.452482c -3.68  -2.53
iter:  15 14:15:16  -184.507778c -3.89  -2.66
iter:  16 14:18:31  -184.439864c -4.00  -2.63
iter:  17 14:21:43  -184.404419c -3.99  -2.74
iter:  18 14:25:00  -184.396354c -4.17  -2.92
iter:  19 14:28:15  -184.393675c -4.83  -3.02
iter:  20 14:31:32  -184.392694c -4.83  -3.07
iter:  21 14:34:52  -184.395860c -4.70  -3.14
iter:  22 14:38:11  -184.394461c -5.00  -3.19
iter:  23 14:41:31  -184.389653c -5.24  -3.26
iter:  24 14:44:50  -184.388907c -5.62  -3.51
iter:  25 14:48:12  -184.388733c -5.36  -3.61
iter:  26 14:51:33  -184.388562c -6.09  -3.75
iter:  27 14:54:53  -184.388597c -6.17  -3.82
iter:  28 14:58:10  -184.388653c -6.26  -3.86
iter:  29 15:01:27  -184.388519c -6.56  -3.86
iter:  30 15:04:45  -184.388433c -6.54  -4.00c
iter:  31 15:08:04  -184.388411c -6.55  -4.11c
iter:  32 15:11:21  -184.388415c -6.64  -4.25c
iter:  33 15:14:38  -184.388356c -7.07  -4.31c
iter:  34 15:17:53  -184.388325c -7.20  -4.43c
iter:  35 15:21:10  -184.388358c -7.53c -4.44c

Converged after 35 iterations.

Dipole moment: (-31.286544, 2.712276, 0.000514) |e|*Ang

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

Kinetic:       -300.824826
Potential:      +33.920961
External:        +0.000000
XC:             +88.500434
Entropy (-ST):   -3.455523
Local:           -4.257165
--------------------------
Free energy:   -186.116119
Extrapolated:  -184.388358

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.43899    1.44223
  0   476     -0.41283    1.33122
  0   477     -0.40552    1.29831
  0   478     -0.38504    1.20242

  1   475     -0.37402    1.14904
  1   476     -0.36160    1.08786
  1   477     -0.34340    0.99706
  1   478     -0.32343    0.89757


Fermi level: -0.34399

No gap

Forces in eV/Ang:
  0 Pd   -0.00134    0.07646   -0.10280
  1 Au    0.12718   -0.08470   -0.61436
  2 Pd    0.10330   -0.08988    0.09052
  3 Pd    0.13427    0.03319    0.09685
  4 Pd    0.03801    0.00023    0.04200
  5 Pd    0.07996    0.05181   -0.24091
  6 Pd    0.38514   -0.01799    0.06427
  7 Pd    0.08626   -0.15994    0.06017
  8 Au   -0.09998    0.15267   -0.00734
  9 Pd    0.10660   -0.00821   -0.33075
 10 Pd    0.14740    0.28769   -0.11917
 11 Pd    0.03613   -0.20217   -0.23491
 12 Pd    0.11039   -0.08401    0.03059
 13 Pd   -0.01545    0.01795   -0.05472
 14 Au    0.17444   -0.02768    0.45937
 15 Pd    0.09000   -0.18034    0.07813
 16 Pd    0.17122   -0.15211   -0.14903
 17 Au    0.21516   -0.13526   -0.84904
 18 Pd    0.04105   -0.15066    0.07740
 19 Pd    0.20027   -0.06280   -0.04326
 20 Pd    0.07234    0.01025   -0.25507
 21 Pd    0.04701   -0.20490   -0.07077
 22 Au    0.38211    0.09236    0.19762
 23 Pd    0.20912   -0.44927    0.24944
 24 Pd   -0.11912    0.03843   -0.08617
 25 Pd   -0.25769    0.05387    0.10683
 26 Au   -0.06727   -0.19679   -0.01231
 27 Au   -0.00967   -0.00161    0.00683
 28 Pd   -0.12438    0.09741    0.18247
 29 Pd    0.05409   -0.05910    0.16481
 30 Pd   -0.07974   -0.01279    0.16404
 31 Pd   -0.03553    0.16512    0.05803
 32 Pd   -0.07751    0.11944    0.09595
 33 Pd    0.01249    0.00834    0.14849
 34 Pd   -0.01295    0.33914   -0.08871
 35 Pd   -0.22781   -0.05611   -0.03667
 36 Au   -0.29763   -0.10350    0.19155
 37 Pd   -0.09084    0.20364    0.08409
 38 Pd   -0.18018   -0.03079    0.02359
 39 Pd   -0.07947    0.30087   -0.08124
 40 Pd    0.08144    0.28780   -0.21937
 41 Pd   -0.01330   -0.12578    0.09293
 42 Pd   -0.15419   -0.05345    0.08035
 43 Pd   -0.11449    0.02912    0.09054
 44 Au   -0.20391    0.03121    0.45351
 45 Pd   -0.16165   -0.09633    0.02545
 46 Pd   -0.10943   -0.01837   -0.09172
 47 Pd    0.07556    0.13439   -0.11286
 48 Pd   -0.01335    0.02360    0.12845
 49 Pd   -0.15176   -0.00611    0.08443
 50 Pd   -0.20477    0.04549   -0.20586
 51 Au   -0.31516    0.07010   -0.82717
 52 Au   -0.00178    0.32529    0.26666
 53 Au   -0.03084   -0.18377    0.25484
 54 Pd   -0.33911    0.13440   -0.11703
 55 Pd   -0.22211    0.07733   -0.07591
 56 Pd    0.04778   -0.23875    0.09835
 57 Au   -0.04966    0.00330   -0.00344
 58 Pd    0.11570   -0.10493    0.06060
 59 Pd    0.29095    0.04669    0.08406
 60 Pd    0.13228   -0.03750   -0.06395
 61 Pd    0.10589    0.12356   -0.02316
 62 Au    0.10852    0.06659    0.59330
 63 Pd   -0.13076   -0.11158    0.07298

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.702138    0.007646    9.989720    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.133754    2.448902    9.938564    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.550130   -0.008988   10.009052    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.971992    2.460691   10.009685    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.381131    3.276519   12.321033    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.966561    0.824305   12.292742    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.578315    3.274697   12.323259    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.129663    0.803130   12.322849    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.529802    1.653515   14.632931    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.969225    4.094799   14.600591    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.392069    1.667017   14.621748    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.799707    4.075403   14.610174    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.225897    4.906343   16.953557    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.794549    2.459167   16.945026    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.394774    4.911977   16.996435    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.967565    2.439338   16.958310    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.556923    4.899533    9.985097    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.980081    7.358590    9.915096    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.381435    4.899678   10.007740    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.816121    7.365836    9.995674    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.222092    8.192265   12.291326    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800795    5.713378   12.309755    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.415541    8.200477   12.336594    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.979477    5.688941   12.341777    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.365417    6.556835   14.625048    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.770325    9.015751   14.644348    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.208131    6.533313   14.632434    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.632655    9.010203   14.634348    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.364891    0.009741   16.968744    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639032    7.366206   16.966979    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.531826   -0.001279   16.966902    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.792541    7.388628   16.956300    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369578    0.011944   10.009595    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797343    2.458206   10.014849    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.863448    0.033914    9.991129    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.260726    2.451761    9.996333    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.672509    3.266146   12.335987    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.274424    0.839488   12.325242    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.196840    3.273417   12.319191    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.788147    0.849211   12.308708    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223003    1.667028   14.611728    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.632293    4.083042   14.642958    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.686853    1.632903   14.641700    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.109588    4.098532   14.642719    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.519410    4.917865   16.995849    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.104871    2.447739   16.953043    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.691329    4.912907   16.941326    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.291063    2.470811   16.939212    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.213523    4.917105   10.012845    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.618446    7.371505   10.008443    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.681795    4.919293    9.979414    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.089520    7.379126    9.917283    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.539623    8.223769   12.343498    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.117952    5.715491   12.342316    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.018476    8.204680   12.305130    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.611411    5.741601   12.309241    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.057165    6.529118   14.643500    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.466186    9.010694   14.633322    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.551371    6.542500   14.639725    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.987660    9.015033   14.642071    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.715500   -0.003750   16.944103    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.969154    7.384473   16.948181    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.875594    0.006659   17.009828    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.107960    7.360958   16.957795    ( 0.0000,  0.0000,  0.0000)

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

  Lengths:  11.350115  11.350115  26.950498
  Angles:   90.000000  90.000000  60.000000

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

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 15:26:08  -192.789736  -1.48
iter:   2 15:29:30  -189.072869  -1.72  -1.89
iter:   3 15:32:54  -192.694987  -2.09  -2.06
iter:   4 15:36:17  -185.450675  -2.62  -1.88
iter:   5 15:39:40  -185.045026  -3.21  -2.39
iter:   6 15:43:01  -184.837317  -3.16  -2.49
iter:   7 15:46:21  -184.776715c -3.57  -2.65
iter:   8 15:49:38  -184.740332c -3.85  -2.75
iter:   9 15:52:54  -184.729886c -3.97  -2.90
iter:  10 15:56:15  -184.724417c -4.58  -3.02
iter:  11 15:59:35  -184.727572c -4.85  -3.09
iter:  12 16:02:54  -184.723062c -4.92  -3.09
iter:  13 16:06:13  -184.717595c -4.79  -3.16
iter:  14 16:09:30  -184.718254c -5.01  -3.31
iter:  15 16:12:45  -184.716715c -5.48  -3.36
iter:  16 16:16:03  -184.716738c -5.66  -3.46
iter:  17 16:19:16  -184.716979c -5.65  -3.49
iter:  18 16:22:36  -184.717439c -5.68  -3.55
iter:  19 16:25:53  -184.715673c -5.82  -3.49
iter:  20 16:29:49  -184.715758c -6.00  -3.73
iter:  21 16:33:15  -184.715523c -6.06  -3.74
iter:  22 16:36:46  -184.715441c -6.10  -3.85
iter:  23 16:40:18  -184.715604c -6.17  -3.92
iter:  24 16:43:43  -184.715515c -6.54  -3.97
iter:  25 16:47:15  -184.715434c -6.93  -4.00
iter:  26 16:50:47  -184.715483c -7.13  -4.10c
iter:  27 16:54:16  -184.715520c -6.89  -4.14c
iter:  28 16:57:44  -184.715522c -7.05  -4.20c
iter:  29 17:01:10  -184.715586c -7.35  -4.28c
iter:  30 17:04:39  -184.715582c -7.41c -4.35c

Converged after 30 iterations.

Dipole moment: (-36.967797, 0.610325, 0.001242) |e|*Ang

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

Kinetic:       -320.798192
Potential:      +51.103786
External:        +0.000000
XC:             +90.932069
Entropy (-ST):   -3.463362
Local:           -4.221564
--------------------------
Free energy:   -186.447263
Extrapolated:  -184.715582

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44636    1.44456
  0   476     -0.41846    1.32605
  0   477     -0.40986    1.28712
  0   478     -0.39278    1.20699

  1   475     -0.37887    1.13954
  1   476     -0.36800    1.08590
  1   477     -0.35228    1.00754
  1   478     -0.33153    0.90404


Fermi level: -0.35078

No gap

Forces in eV/Ang:
  0 Pd   -0.01875    0.00666    0.00513
  1 Au    0.00291    0.01453   -0.18158
  2 Pd    0.03721   -0.01369    0.00005
  3 Pd    0.08718    0.02049    0.01104
  4 Pd    0.07439   -0.04449   -0.04925
  5 Pd    0.01032    0.05480    0.00703
  6 Pd   -0.03769   -0.09663   -0.11225
  7 Pd    0.05866    0.11244   -0.05669
  8 Au   -0.00226   -0.00446    0.04559
  9 Pd    0.05256    0.02740    0.20625
 10 Pd    0.00228    0.02360   -0.03099
 11 Pd   -0.03104    0.02925    0.01685
 12 Pd    0.02487   -0.03260    0.01755
 13 Pd    0.03738   -0.01641   -0.04988
 14 Au    0.01330   -0.00813    0.14075
 15 Pd    0.00756   -0.00956   -0.00896
 16 Pd    0.01903    0.00568   -0.01100
 17 Au   -0.00810   -0.00640   -0.20174
 18 Pd    0.04897   -0.07796    0.03258
 19 Pd    0.04181   -0.04968   -0.03278
 20 Pd    0.02553   -0.01468    0.02372
 21 Pd   -0.00876   -0.05319   -0.03174
 22 Au   -0.07979   -0.10136   -0.21904
 23 Pd    0.05565    0.09928   -0.10650
 24 Pd    0.01265   -0.10974    0.08994
 25 Pd    0.09835    0.01550    0.11797
 26 Au   -0.06670   -0.00473    0.03517
 27 Au   -0.09985    0.03462    0.05181
 28 Pd   -0.02384    0.03328    0.06703
 29 Pd   -0.00786   -0.01792    0.07115
 30 Pd   -0.02386   -0.00885    0.06903
 31 Pd    0.01833    0.04381    0.01860
 32 Pd   -0.00640    0.06331   -0.00687
 33 Pd   -0.02025    0.05087    0.03873
 34 Pd   -0.00851    0.02595   -0.01127
 35 Pd   -0.05513    0.02622   -0.01361
 36 Au    0.05591   -0.05008   -0.14980
 37 Pd   -0.01059    0.00977   -0.00547
 38 Pd   -0.07024    0.04777   -0.04730
 39 Pd   -0.05952    0.08679   -0.00771
 40 Pd    0.01301   -0.04912    0.03943
 41 Pd   -0.04328   -0.00582    0.02505
 42 Pd   -0.03265   -0.01731    0.04677
 43 Pd    0.01065   -0.05828    0.13245
 44 Au    0.02992   -0.05881    0.20807
 45 Pd   -0.06585   -0.04067    0.03960
 46 Pd   -0.07152   -0.02688    0.02442
 47 Pd    0.00940    0.02421   -0.02155
 48 Pd   -0.02340   -0.02676    0.03625
 49 Pd   -0.06388   -0.01700   -0.05015
 50 Pd   -0.05129   -0.03901   -0.02490
 51 Au    0.02928    0.01504   -0.25162
 52 Au    0.06118   -0.08704   -0.29038
 53 Au    0.02355    0.09529   -0.20071
 54 Pd    0.01955   -0.02849   -0.10395
 55 Pd   -0.04595   -0.01192   -0.00666
 56 Pd   -0.04586   -0.04030    0.03311
 57 Au    0.03648    0.10320    0.19242
 58 Pd    0.06881   -0.04584    0.11529
 59 Pd   -0.04999    0.09480    0.14132
 60 Pd    0.04816    0.02111    0.06555
 61 Pd    0.03373    0.01763    0.00001
 62 Au    0.00880    0.05246    0.21834
 63 Pd   -0.05193    0.01669    0.03965

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.700046    0.009706    9.988506    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.136279    2.449038    9.907888    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.556026   -0.012056   10.010626    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.983936    2.463527   10.012581    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.389996    3.271615   12.316328    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.969085    0.831248   12.289343    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.580829    3.263726   12.311989    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.137628    0.812763   12.317638    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.527820    1.655668   14.637834    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.976870    4.097679   14.617614    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.394875    1.674605   14.616265    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.796908    4.075127   14.607963    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.230553    4.901291   16.956023    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.798406    2.457667   16.938575    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.399264    4.910600   17.019922    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969959    2.435159   16.958676    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561989    4.897525    9.981302    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.982915    7.355541    9.878129    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.387548    4.888467   10.012676    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.824204    7.359267    9.991308    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.226162    8.190823   12.289523    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.800642    5.703960   12.305027    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.413359    8.190895   12.315854    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989239    5.692110   12.334350    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364749    6.545394   14.633478    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.776710    9.018395   14.659213    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.199607    6.529381   14.636101    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.621473    9.013994   14.640182    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.360106    0.015100   16.979301    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.639102    7.363205   16.977684    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.527812   -0.002477   16.977359    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.793948    7.396322   16.959357    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.367529    0.020998   10.010499    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795326    2.463962   10.021694    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.862284    0.042653    9.988349    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.250697    2.453681    9.994196    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.673519    3.258828   12.322780    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271682    0.844094   12.326095    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.185969    3.278153   12.314382    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.780203    0.863999   12.306450    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.225849    1.666596   14.612277    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.627288    4.080221   14.647331    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.680579    1.630068   14.648252    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.108779    4.092608   14.658900    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.519178    4.911917   17.026661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.094805    2.441583   16.957853    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.681542    4.909623   16.942431    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.293410    2.475810   16.934878    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.210711    4.914562   10.019070    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608769    7.369524   10.004374    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.672589    4.915778    9.973100    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.087291    7.382000    9.875192    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.546342    8.219803   12.316083    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.120016    5.722820   12.324589    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.014758    8.203866   12.291634    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.602493    5.741626   12.307191    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052933    6.520536   14.648857    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.469350    9.022136   14.654490    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560966    6.535624   14.653494    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.987186    9.026300   14.659118    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.723105   -0.002070   16.950227    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.974709    7.388558   16.947781    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.878445    0.013600   17.044195    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.099965    7.360866   16.963434    ( 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 17:09:29  -188.112856  -2.09
iter:   2 17:12:47  -194.460171  -1.90  -2.09
iter:   3 17:16:05  -186.777703  -2.28  -1.88
iter:   4 17:19:27  -185.051292  -3.20  -2.21
iter:   5 17:22:53  -184.842025  -3.64  -2.65
iter:   6 17:26:13  -184.810083c -4.00  -2.87
iter:   7 17:29:34  -184.797182c -4.50  -2.96
iter:   8 17:32:55  -184.787967c -4.31  -3.09
iter:   9 17:36:16  -184.783667c -4.67  -3.23
iter:  10 17:39:33  -184.783291c -5.23  -3.38
iter:  11 17:42:49  -184.783824c -5.58  -3.43
iter:  12 17:46:08  -184.781902c -5.52  -3.44
iter:  13 17:49:27  -184.781282c -5.35  -3.62
iter:  14 17:52:48  -184.781651c -5.98  -3.80
iter:  15 17:56:04  -184.781164c -6.31  -3.89
iter:  16 17:59:23  -184.781191c -6.24  -3.93
iter:  17 18:02:41  -184.781344c -6.10  -3.99
iter:  18 18:06:03  -184.780958c -6.52  -3.95
iter:  19 18:09:19  -184.780869c -6.87  -4.24c
iter:  20 18:12:34  -184.780916c -7.08  -4.36c
iter:  21 18:15:54  -184.780851c -7.29  -4.44c
iter:  22 18:19:13  -184.780885c -7.36  -4.50c
iter:  23 18:22:32  -184.780896c -7.67c -4.55c

Converged after 23 iterations.

Dipole moment: (-38.608500, 0.074199, 0.002809) |e|*Ang

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

Kinetic:       -326.620132
Potential:      +55.870873
External:        +0.000000
XC:             +92.030576
Entropy (-ST):   -3.464609
Local:           -4.329907
--------------------------
Free energy:   -186.513201
Extrapolated:  -184.780896

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.44968    1.43729
  0   476     -0.42374    1.32672
  0   477     -0.41378    1.28156
  0   478     -0.39684    1.20183

  1   475     -0.38426    1.14080
  1   476     -0.37206    1.08060
  1   477     -0.35722    1.00654
  1   478     -0.33652    0.90337


Fermi level: -0.35591

No gap

Forces in eV/Ang:
  0 Pd   -0.00602    0.00517    0.00677
  1 Au   -0.00715    0.01132   -0.10854
  2 Pd   -0.00072    0.01794   -0.02203
  3 Pd    0.01074    0.00815   -0.05706
  4 Pd   -0.05452    0.03415    0.03416
  5 Pd   -0.01298   -0.01610    0.08169
  6 Pd   -0.07469    0.03220   -0.03011
  7 Pd   -0.00957    0.02268   -0.04057
  8 Au    0.01447    0.01222    0.02438
  9 Pd   -0.02572    0.00963    0.12990
 10 Pd   -0.04804   -0.05421    0.01866
 11 Pd   -0.02105    0.04216    0.07691
 12 Pd   -0.03033    0.00427    0.03175
 13 Pd    0.02205   -0.01160   -0.02647
 14 Au    0.01023    0.00403    0.10009
 15 Pd   -0.01224    0.01240    0.00757
 16 Pd   -0.01517    0.02996   -0.01516
 17 Au   -0.01469   -0.00155   -0.13381
 18 Pd    0.01103    0.00639   -0.03487
 19 Pd   -0.02061   -0.02737   -0.05278
 20 Pd   -0.04032    0.00753    0.08666
 21 Pd   -0.02364    0.04877    0.02434
 22 Au   -0.04754   -0.00696   -0.02300
 23 Pd   -0.03730    0.07174   -0.07619
 24 Pd    0.02931    0.00062    0.03154
 25 Pd    0.00033   -0.02486   -0.06166
 26 Au   -0.01460    0.03413    0.02648
 27 Au    0.04315   -0.01248    0.01599
 28 Pd   -0.01062    0.00825    0.03672
 29 Pd   -0.02611    0.00596    0.02811
 30 Pd    0.02308    0.01326    0.08030
 31 Pd    0.02547   -0.02623    0.04451
 32 Pd    0.02468    0.00270   -0.04580
 33 Pd    0.00889    0.01125   -0.07794
 34 Pd   -0.01561   -0.03014   -0.02337
 35 Pd    0.00323    0.02195   -0.03455
 36 Au    0.08653    0.05012   -0.06446
 37 Pd    0.00334   -0.06404   -0.00368
 38 Pd    0.06661    0.01602    0.01572
 39 Pd    0.02639   -0.11788    0.05063
 40 Pd   -0.02017   -0.06797    0.05626
 41 Pd   -0.00956    0.00295   -0.08657
 42 Pd    0.03237    0.00953   -0.03877
 43 Pd    0.03407    0.00771   -0.01787
 44 Au    0.01957   -0.03264    0.13674
 45 Pd   -0.00148   -0.00904    0.06632
 46 Pd   -0.00500   -0.00741    0.06818
 47 Pd   -0.01820   -0.02208    0.03888
 48 Pd   -0.00085   -0.01911   -0.04600
 49 Pd    0.01761   -0.02073   -0.07764
 50 Pd    0.00366   -0.01906   -0.01248
 51 Au    0.02447    0.00595   -0.14209
 52 Au   -0.03667   -0.04561   -0.07905
 53 Au    0.02115    0.03588   -0.07941
 54 Pd    0.13121   -0.01574    0.00590
 55 Pd    0.05109   -0.03932    0.03354
 56 Pd   -0.00316    0.05671   -0.04840
 57 Au    0.03962   -0.01926   -0.01177
 58 Pd   -0.03523    0.01507   -0.00202
 59 Pd   -0.07445   -0.01502   -0.02456
 60 Pd   -0.00722    0.02414    0.11110
 61 Pd   -0.00688   -0.00891    0.03991
 62 Au   -0.00069    0.01580    0.14396
 63 Pd   -0.00316    0.01590    0.03275

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.698475    0.011606    9.988277    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137109    2.450009    9.878763    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.558820   -0.011515   10.009000    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.990685    2.465841   10.007093    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.386775    3.274027   12.319065    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968900    0.832203   12.296876    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.574696    3.263448   12.304247    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.140004    0.818370   12.310887    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.528282    1.658945   14.642744    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.977212    4.099950   14.638537    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.390789    1.672419   14.615792    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.793399    4.079120   14.615389    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.229187    4.899383   16.961150    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.802572    2.455738   16.932435    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.403319    4.910412   17.044294    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.969877    2.434036   16.960234    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.563050    4.899615    9.977044    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983441    7.353366    9.842004    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.391532    4.884059   10.010649    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.825915    7.352921    9.982729    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.223086    8.191276   12.298213    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.797890    5.705251   12.305848    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.408816    8.186883   12.306157    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.989550    5.699677   12.323392    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.367470    6.541298   14.640177    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.777672    9.016605   14.657813    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.194088    6.530989   14.640771    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.622542    9.013874   14.644480    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356187    0.018782   16.989071    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.636166    7.362449   16.986324    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.528696   -0.001346   16.992465    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.797482    7.396968   16.966480    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.369383    0.025535   10.005656    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.795743    2.467642   10.015407    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.859796    0.044246    9.983810    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.245886    2.456848    9.988808    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.683021    3.261701   12.310729    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.270506    0.839023   12.326463    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.189094    3.281807   12.314650    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.779993    0.856652   12.311467    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.224892    1.659594   14.618259    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.624080    4.078757   14.638676    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.681319    1.629857   14.646374    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.112072    4.091472   14.663417    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.520336    4.905707   17.058427    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.089782    2.437503   16.968200    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.676495    4.907317   16.950887    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.292473    2.475757   16.937430    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209442    4.911320   10.016443    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.606357    7.366117    9.993542    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.668286    4.912298    9.967872    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.087632    7.384273    9.836184    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544303    8.214478   12.297178    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.123288    5.729058   12.309295    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.027815    8.202374   12.286485    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.604165    5.737149   12.310169    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.051192    6.522945   14.645415    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.475257    9.024136   14.661134    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.560916    6.534249   14.658899    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.979371    9.029024   14.663089    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725913    0.001390   16.966181    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.976613    7.389746   16.952511    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.880103    0.018656   17.079073    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.095711    7.362165   16.970160    ( 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 18:27:22  -185.822802  -2.48
iter:   2 18:30:39  -185.463302  -2.55  -2.28
iter:   3 18:33:57  -185.888584c -3.09  -2.49
iter:   4 18:37:15  -184.842633  -3.64  -2.29
iter:   5 18:40:32  -184.832060  -4.46  -3.01
iter:   6 18:43:51  -184.825103c -4.43  -3.12
iter:   7 18:47:08  -184.822232c -4.95  -3.28
iter:   8 18:50:26  -184.821130c -5.16  -3.40
iter:   9 18:53:44  -184.820865c -5.68  -3.49
iter:  10 18:57:06  -184.822571c -5.43  -3.55
iter:  11 19:00:23  -184.823245c -5.44  -3.51
iter:  12 19:03:46  -184.820327c -5.72  -3.47
iter:  13 19:07:05  -184.819835c -6.20  -3.91
iter:  14 19:10:28  -184.819701c -6.60  -3.96
iter:  15 19:13:45  -184.819659c -6.74  -4.04c
iter:  16 19:17:05  -184.819448c -6.53  -4.10c
iter:  17 19:20:19  -184.819539c -6.60  -4.14c
iter:  18 19:23:37  -184.819397c -6.75  -4.04c
iter:  19 19:26:57  -184.819315c -7.36  -4.37c
iter:  20 19:30:18  -184.819322c -7.28  -4.43c
iter:  21 19:33:40  -184.819354c -7.42c -4.52c

Converged after 21 iterations.

Dipole moment: (-39.598042, -1.214199, 0.003878) |e|*Ang

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

Kinetic:       -335.266914
Potential:      +63.080075
External:        +0.000000
XC:             +93.440648
Entropy (-ST):   -3.456873
Local:           -4.344727
--------------------------
Free energy:   -186.547791
Extrapolated:  -184.819354

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45398    1.43473
  0   476     -0.42675    1.31808
  0   477     -0.41904    1.28305
  0   478     -0.40135    1.19981

  1   475     -0.38864    1.13810
  1   476     -0.37655    1.07836
  1   477     -0.36066    0.99910
  1   478     -0.34104    0.90130


Fermi level: -0.36084

No gap

Forces in eV/Ang:
  0 Pd   -0.00139   -0.00141   -0.00757
  1 Au   -0.00004    0.00278   -0.04777
  2 Pd   -0.00205    0.00822    0.00259
  3 Pd   -0.02790   -0.00600   -0.03171
  4 Pd   -0.04790    0.02470    0.05159
  5 Pd   -0.00674   -0.03256    0.02808
  6 Pd   -0.02265    0.05660    0.00602
  7 Pd   -0.02750   -0.00736   -0.03110
  8 Au   -0.01432   -0.01751    0.01259
  9 Pd   -0.04759    0.03797    0.03513
 10 Pd   -0.02399   -0.04017    0.02627
 11 Pd   -0.01791    0.00466    0.04793
 12 Pd   -0.01351    0.00874    0.01861
 13 Pd   -0.00836   -0.00589    0.00749
 14 Au   -0.00849    0.00891    0.05983
 15 Pd   -0.00278    0.01783    0.04133
 16 Pd   -0.01797    0.01746   -0.04537
 17 Au   -0.00187    0.01543   -0.07002
 18 Pd   -0.01146    0.03429   -0.04279
 19 Pd   -0.02478    0.00647   -0.02228
 20 Pd    0.00723   -0.00436    0.00762
 21 Pd   -0.00148    0.04477    0.02425
 22 Au   -0.04028    0.01970    0.01685
 23 Pd   -0.05157    0.02173   -0.00475
 24 Pd   -0.02588    0.03964    0.01266
 25 Pd   -0.05084    0.01299   -0.02936
 26 Au    0.04446    0.01907    0.02230
 27 Au    0.05536   -0.02211    0.02490
 28 Pd    0.01687   -0.01360    0.01586
 29 Pd   -0.01066    0.00741    0.00214
 30 Pd    0.01767    0.00788    0.02899
 31 Pd    0.00471   -0.01710    0.04220
 32 Pd    0.01285   -0.02229   -0.01815
 33 Pd    0.01458   -0.02016   -0.03165
 34 Pd   -0.00504   -0.02719   -0.03463
 35 Pd    0.02640   -0.00546   -0.02007
 36 Au    0.05015    0.00533   -0.02298
 37 Pd    0.01316   -0.01565   -0.00750
 38 Pd    0.03312   -0.04568    0.02702
 39 Pd    0.03350   -0.05136    0.01307
 40 Pd   -0.01498   -0.03094    0.03409
 41 Pd    0.02448    0.00299   -0.03743
 42 Pd    0.03699    0.00865   -0.03627
 43 Pd    0.01867    0.06200   -0.02079
 44 Au   -0.01106    0.01173    0.04588
 45 Pd    0.01660    0.01401    0.03786
 46 Pd    0.01921    0.00686    0.01370
 47 Pd   -0.01239   -0.01212    0.02226
 48 Pd    0.01000    0.00252   -0.03979
 49 Pd    0.03643   -0.00142   -0.00328
 50 Pd    0.02619    0.01258   -0.03435
 51 Au   -0.00095   -0.00460   -0.07190
 52 Au   -0.00669   -0.03824   -0.01646
 53 Au    0.01048    0.01230   -0.00661
 54 Pd    0.04150   -0.01560   -0.01911
 55 Pd    0.04320    0.02449    0.00340
 56 Pd    0.02087    0.03182   -0.02784
 57 Au    0.02701   -0.05221    0.00485
 58 Pd   -0.04627   -0.00209   -0.01721
 59 Pd   -0.02219   -0.05157   -0.01790
 60 Pd   -0.02177   -0.00662    0.03936
 61 Pd   -0.02226   -0.00789    0.03192
 62 Au   -0.01150   -0.03418    0.05309
 63 Pd    0.01527    0.00167    0.01141

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     3.697371    0.012366    9.986779    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.137929    2.450694    9.856915    ( 0.0000,  0.0000,  0.0000)
   2 Pd     6.560636   -0.010894   10.009378    ( 0.0000,  0.0000,  0.0000)
   3 Pd     7.991052    2.466198   10.001678    ( 0.0000,  0.0000,  0.0000)
   4 Pd     9.380925    3.277148   12.326368    ( 0.0000,  0.0000,  0.0000)
   5 Pd     7.968457    0.829225   12.302118    ( 0.0000,  0.0000,  0.0000)
   6 Pd     6.570411    3.269238   12.300515    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.138388    0.820970   12.303281    ( 0.0000,  0.0000,  0.0000)
   8 Au     6.525752    1.657646   14.647039    ( 0.0000,  0.0000,  0.0000)
   9 Pd     7.971993    4.106925   14.653088    ( 0.0000,  0.0000,  0.0000)
  10 Pd     9.386861    1.667693   14.618293    ( 0.0000,  0.0000,  0.0000)
  11 Pd    10.789160    4.080724   14.623882    ( 0.0000,  0.0000,  0.0000)
  12 Pd    12.227955    4.898998   16.965814    ( 0.0000,  0.0000,  0.0000)
  13 Pd    10.803273    2.454013   16.930483    ( 0.0000,  0.0000,  0.0000)
  14 Au     9.404139    4.911372   17.065031    ( 0.0000,  0.0000,  0.0000)
  15 Pd     7.970024    2.435418   16.966934    ( 0.0000,  0.0000,  0.0000)
  16 Pd     6.561846    4.902262    9.968234    ( 0.0000,  0.0000,  0.0000)
  17 Au     7.983990    7.354406    9.813543    ( 0.0000,  0.0000,  0.0000)
  18 Pd     9.392274    4.885406   10.004910    ( 0.0000,  0.0000,  0.0000)
  19 Pd    10.824580    7.350735    9.976200    ( 0.0000,  0.0000,  0.0000)
  20 Pd    12.224410    8.190381   12.301045    ( 0.0000,  0.0000,  0.0000)
  21 Pd    10.796956    5.710010   12.308549    ( 0.0000,  0.0000,  0.0000)
  22 Au     9.401127    8.186542   12.301285    ( 0.0000,  0.0000,  0.0000)
  23 Pd     7.984244    5.705553   12.318192    ( 0.0000,  0.0000,  0.0000)
  24 Pd     9.364072    6.543484   14.645774    ( 0.0000,  0.0000,  0.0000)
  25 Pd    10.771787    9.018766   14.656663    ( 0.0000,  0.0000,  0.0000)
  26 Au    12.197351    6.533290   14.646167    ( 0.0000,  0.0000,  0.0000)
  27 Au    13.628425    9.011435   14.650704    ( 0.0000,  0.0000,  0.0000)
  28 Pd     9.356594    0.018947   16.996438    ( 0.0000,  0.0000,  0.0000)
  29 Pd    13.633858    7.362646   16.991381    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.530595   -0.000173   17.003097    ( 0.0000,  0.0000,  0.0000)
  31 Pd    10.799400    7.396430   16.975334    ( 0.0000,  0.0000,  0.0000)
  32 Pd     9.371271    0.025501   10.001957    ( 0.0000,  0.0000,  0.0000)
  33 Pd    10.797552    2.466910   10.010767    ( 0.0000,  0.0000,  0.0000)
  34 Pd     0.858142    0.042687    9.976798    ( 0.0000,  0.0000,  0.0000)
  35 Pd     2.246228    2.457268    9.983938    ( 0.0000,  0.0000,  0.0000)
  36 Au     3.693137    3.261428   12.301109    ( 0.0000,  0.0000,  0.0000)
  37 Pd     2.271526    0.836550   12.325637    ( 0.0000,  0.0000,  0.0000)
  38 Pd    12.192199    3.276976   12.317617    ( 0.0000,  0.0000,  0.0000)
  39 Pd    10.783052    0.850720   12.314116    ( 0.0000,  0.0000,  0.0000)
  40 Pd    12.223097    1.653125   14.624984    ( 0.0000,  0.0000,  0.0000)
  41 Pd    13.625761    4.078154   14.631978    ( 0.0000,  0.0000,  0.0000)
  42 Pd     3.685538    1.630417   14.642047    ( 0.0000,  0.0000,  0.0000)
  43 Pd     5.115491    4.099092   14.665333    ( 0.0000,  0.0000,  0.0000)
  44 Au     6.518886    4.904503   17.080661    ( 0.0000,  0.0000,  0.0000)
  45 Pd     5.088591    2.437107   16.977617    ( 0.0000,  0.0000,  0.0000)
  46 Pd     3.675762    4.906984   16.955293    ( 0.0000,  0.0000,  0.0000)
  47 Pd     2.290951    2.475142   16.940350    ( 0.0000,  0.0000,  0.0000)
  48 Pd    12.209952    4.910285   10.011324    ( 0.0000,  0.0000,  0.0000)
  49 Pd    13.608890    7.364584    9.989400    ( 0.0000,  0.0000,  0.0000)
  50 Pd     3.668923    4.912485    9.959868    ( 0.0000,  0.0000,  0.0000)
  51 Au     5.087012    7.384842    9.805487    ( 0.0000,  0.0000,  0.0000)
  52 Au     6.544426    8.206466   12.283406    ( 0.0000,  0.0000,  0.0000)
  53 Au     5.126171    5.734214   12.300248    ( 0.0000,  0.0000,  0.0000)
  54 Pd    15.036352    8.199468   12.279056    ( 0.0000,  0.0000,  0.0000)
  55 Pd    13.608903    5.739746   12.310911    ( 0.0000,  0.0000,  0.0000)
  56 Pd    15.052881    6.526231   14.641684    ( 0.0000,  0.0000,  0.0000)
  57 Au    16.481543    9.019545   14.668640    ( 0.0000,  0.0000,  0.0000)
  58 Pd     6.556273    6.531920   14.660986    ( 0.0000,  0.0000,  0.0000)
  59 Pd     7.974009    9.024668   14.665515    ( 0.0000,  0.0000,  0.0000)
  60 Pd     3.725181    0.001649   16.977517    ( 0.0000,  0.0000,  0.0000)
  61 Pd     7.975084    7.389850   16.958383    ( 0.0000,  0.0000,  0.0000)
  62 Au     0.879477    0.016442   17.104031    ( 0.0000,  0.0000,  0.0000)
  63 Pd     5.095014    7.362708   16.974907    ( 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 19:38:31  -185.685702  -2.61
iter:   2 19:41:50  -185.882271  -2.58  -2.33
iter:   3 19:45:12  -185.985493c -2.97  -2.37
iter:   4 19:48:31  -184.854454  -3.66  -2.28
iter:   5 19:51:52  -184.847627  -4.56  -3.07
iter:   6 19:55:13  -184.840926c -4.54  -3.14
iter:   7 19:58:34  -184.836863c -4.89  -3.27
iter:   8 20:01:57  -184.835934c -5.14  -3.44
iter:   9 20:05:18  -184.835804c -5.71  -3.54
iter:  10 20:08:39  -184.837241c -5.74  -3.57
iter:  11 20:12:00  -184.835375c -5.67  -3.48
iter:  12 20:15:23  -184.835021c -5.98  -3.77
iter:  13 20:18:44  -184.834758c -6.28  -3.93
iter:  14 20:22:08  -184.834740c -6.76  -3.96
iter:  15 20:25:29  -184.834651c -6.75  -4.02c
iter:  16 20:28:54  -184.834824c -6.57  -4.01c
iter:  17 20:32:14  -184.834344c -6.50  -3.92
iter:  18 20:35:36  -184.834290c -6.78  -4.20c
iter:  19 20:38:55  -184.834288c -7.26  -4.36c
iter:  20 20:42:17  -184.834266c -7.14  -4.42c
iter:  21 20:45:35  -184.834288c -7.47c -4.51c

Converged after 21 iterations.

Dipole moment: (-40.096001, -1.540435, 0.005880) |e|*Ang

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

Kinetic:       -341.929201
Potential:      +68.607814
External:        +0.000000
XC:             +94.579526
Entropy (-ST):   -3.450735
Local:           -4.367060
--------------------------
Free energy:   -186.559656
Extrapolated:  -184.834288

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   475     -0.45835    1.43695
  0   476     -0.42911    1.31157
  0   477     -0.42358    1.28640
  0   478     -0.40512    1.19962

  1   475     -0.39220    1.13689
  1   476     -0.38039    1.07854
  1   477     -0.36374    0.99541
  1   478     -0.34436    0.89889


Fermi level: -0.36465

No gap

Forces in eV/Ang:
  0 Pd    0.00589   -0.00519   -0.02411
  1 Au    0.00692   -0.00218   -0.00413
  2 Pd   -0.00360   -0.00026    0.00700
  3 Pd   -0.02700   -0.00742    0.01144
  4 Pd   -0.01808    0.01402    0.01638
  5 Pd   -0.00467   -0.01436   -0.00319
  6 Pd    0.01811    0.01974    0.01906
  7 Pd   -0.00241   -0.02710   -0.01445
  8 Au   -0.00302   -0.00229   -0.00350
  9 Pd   -0.03097    0.00853   -0.00280
 10 Pd   -0.01307   -0.01312    0.02397
 11 Pd   -0.00728    0.00674    0.01683
 12 Pd   -0.00096    0.00563   -0.00176
 13 Pd   -0.01935   -0.00329    0.02843
 14 Au   -0.01752    0.01244    0.01336
 15 Pd   -0.00525    0.01631    0.03228
 16 Pd   -0.00759    0.00899   -0.04650
 17 Au   -0.00142    0.01377   -0.01907
 18 Pd   -0.01490    0.02495   -0.00433
 19 Pd   -0.01326    0.02357    0.01064
 20 Pd   -0.00568    0.00441   -0.00980
 21 Pd    0.01181    0.00900    0.01777
 22 Au    0.01346    0.01530    0.01714
 23 Pd   -0.01125   -0.01649    0.00725
 24 Pd   -0.00852    0.03132    0.00813
 25 Pd   -0.02139   -0.00064   -0.00115
 26 Au    0.00777    0.00453    0.00673
 27 Au    0.01458   -0.00623    0.00204
 28 Pd    0.02228   -0.01660    0.00924
 29 Pd    0.00633    0.00303    0.00064
 30 Pd    0.00066    0.00021   -0.01348
 31 Pd   -0.00990   -0.00481    0.01328
 32 Pd    0.00093   -0.01688   -0.00133
 33 Pd   -0.00172   -0.01322    0.02340
 34 Pd    0.00491   -0.02141   -0.02714
 35 Pd    0.02890   -0.01108   -0.00523
 36 Au   -0.00055    0.01722   -0.00422
 37 Pd   -0.00216   -0.00233   -0.00361
 38 Pd    0.00358   -0.01535    0.01179
 39 Pd    0.01533   -0.02094    0.00039
 40 Pd    0.00681   -0.01028    0.02124
 41 Pd    0.02776   -0.00697   -0.00203
 42 Pd    0.00465    0.01541    0.00007
 43 Pd    0.00075    0.02711   -0.00943
 44 Au   -0.01324    0.02549   -0.00434
 45 Pd    0.01593    0.01942   -0.00214
 46 Pd    0.01591    0.01084   -0.02058
 47 Pd   -0.00085   -0.01403   -0.00765
 48 Pd    0.00881    0.00642    0.00375
 49 Pd    0.01997    0.00739    0.01224
 50 Pd    0.02530    0.01718   -0.02921
 51 Au    0.00290   -0.00772   -0.02372
 52 Au   -0.00881    0.01494    0.01013
 53 Au   -0.01984   -0.01678   -0.00653
 54 Pd    0.00412    0.01262   -0.00472
 55 Pd    0.01582   -0.00193   -0.02203
 56 Pd    0.02118    0.00777   -0.00409
 57 Au    0.01333   -0.02968   -0.02861
 58 Pd   -0.02558    0.00471   -0.00550
 59 Pd    0.00045   -0.02896   -0.00394
 60 Pd   -0.02327   -0.00934   -0.01588
 61 Pd   -0.02061   -0.01539    0.02564
 62 Au   -0.00341   -0.02835   -0.00612
 63 Pd    0.01188   -0.01634    0.01560

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    45.114    45.113   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    277.456   277.456   1.0% |
Hamiltonian:                                31.028     0.128   0.0% |
 Atomic:                                     5.219     3.285   0.0% |
  XC Correction:                             1.934     1.934   0.0% |
 Calculate atomic Hamiltonians:             19.659    19.659   0.1% |
 Communicate:                                0.074     0.074   0.0% |
 Initialize Hamiltonian:                     0.002     0.002   0.0% |
 Poisson:                                    0.074     0.074   0.0% |
 XC 3D grid:                                 5.873     5.873   0.0% |
LCAO initialization:                       279.394     0.455   0.0% |
 LCAO eigensolver:                          12.734     0.006   0.0% |
  Calculate projections:                     0.331     0.331   0.0% |
  DenseAtomicCorrection:                     0.161     0.161   0.0% |
  Distribute overlap matrix:                 0.025     0.025   0.0% |
  Orbital Layouts:                           2.740     2.740   0.0% |
  Potential matrix:                          9.382     9.382   0.0% |
  Sum over cells:                            0.090     0.090   0.0% |
 LCAO to grid:                             263.341   263.341   1.0% |
 Set positions (LCAO WFS):                   2.863     0.680   0.0% |
  Basic WFS set positions:                   0.004     0.004   0.0% |
  Basis functions set positions:             0.001     0.001   0.0% |
  P tci:                                     1.546     1.546   0.0% |
  ST tci:                                    0.514     0.514   0.0% |
  mktci:                                     0.119     0.119   0.0% |
PWDescriptor:                                0.996     0.996   0.0% |
Redistribute:                                0.063     0.063   0.0% |
SCF-cycle:                               25960.850   924.154   3.5% ||
 Davidson:                               22668.329  4958.012  18.6% |------|
  Apply H:                                1637.021  1606.716   6.0% |-|
   HMM T:                                   30.305    30.305   0.1% |
  Subspace diag:                          3544.361     0.043   0.0% |
   calc_h_matrix:                         2310.907   724.556   2.7% ||
    Apply H:                              1586.351  1554.109   5.8% |-|
     HMM T:                                 32.242    32.242   0.1% |
   diagonalize:                             62.781    62.781   0.2% |
   rotate_psi:                            1170.631  1170.631   4.4% |-|
  calc. matrices:                         7891.178  4637.280  17.4% |------|
   Apply H:                               3253.898  3191.866  12.0% |----|
    HMM T:                                  62.031    62.031   0.2% |
  diagonalize:                            2333.064  2333.064   8.7% |--|
  rotate_psi:                             2304.693  2304.693   8.6% |--|
 Density:                                 1513.104     0.009   0.0% |
  Atomic density matrices:                   3.295     3.295   0.0% |
  Mix:                                     589.597   589.597   2.2% ||
  Multipole moments:                         0.185     0.185   0.0% |
  Pseudo density:                          920.018   920.011   3.4% ||
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              770.701     3.416   0.0% |
  Atomic:                                  115.133    69.446   0.3% |
   XC Correction:                           45.687    45.687   0.2% |
  Calculate atomic Hamiltonians:           500.067   500.067   1.9% ||
  Communicate:                               0.521     0.521   0.0% |
  Poisson:                                   1.997     1.997   0.0% |
  XC 3D grid:                              149.567   149.567   0.6% |
 Orthonormalize:                            84.562     0.003   0.0% |
  calc_s_matrix:                            14.063    14.063   0.1% |
  inverse-cholesky:                          1.126     1.126   0.0% |
  projections:                              46.079    46.079   0.2% |
  rotate_psi_s:                             23.290    23.290   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                     103.084   103.084   0.4% |
-------------------------------------------------------------------
Total:                                             26697.990 100.0%

Memory usage: 2.09 GiB
Date: Mon Mar 27 20:46:31 2023
