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

User:   lacmarco@node027.cluster
Date:   Mon Mar 27 11:02:13 2023
Arch:   x86_64
Pid:    86408
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 ...

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

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

Reference energy: -9041063.528220

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): 35093, 35158
  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: 40*40*140 grid
  Fine grid: 80*80*280 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 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.88 MiB
  Calculator: 504.68 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 435.54 MiB
      Arrays psit_nG: 199.03 MiB
      Eigensolver: 222.73 MiB
      Projections: 2.09 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

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

Number of atoms: 41
Number of atomic orbitals: 465
Number of bands in calculation: 371
Number of valence electrons: 611
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |         Au        |  
 |    |Au        Pd       |  
 |    |    Pd        Pd   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    AuPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    | Au        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Au     4.993657    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.988209    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993657    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993657    4.010895   20.027238    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  29 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  39 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982762    6.016343   18.021791    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:04:53  -153.340816
iter:   2 11:05:43  -143.230267  -1.24  -1.20
iter:   3 11:06:35  -137.872614  -1.60  -1.27
iter:   4 11:07:18  -188.694936  -0.72  -1.30
iter:   5 11:07:59  -133.129036  -0.78  -1.21
iter:   6 11:08:40  -123.162127  -1.65  -1.71
iter:   7 11:09:32  -120.703721  -2.22  -1.78
iter:   8 11:10:28  -119.738156  -1.74  -1.86
iter:   9 11:11:23  -118.379870  -2.79  -1.93
iter:  10 11:12:16  -118.856863  -2.55  -2.02
iter:  11 11:13:18  -118.055131  -2.64  -2.05
iter:  12 11:14:13  -118.035628  -3.06  -2.15
iter:  13 11:15:00  -117.993773c -3.17  -2.24
iter:  14 11:15:46  -117.903188c -3.30  -2.36
iter:  15 11:16:37  -117.773204c -3.15  -2.54
iter:  16 11:17:25  -117.761208c -3.93  -2.88
iter:  17 11:18:15  -117.752216c -4.07  -3.00
iter:  18 11:19:04  -117.752169c -4.48  -3.22
iter:  19 11:19:53  -117.752522c -4.95  -3.36
iter:  20 11:20:42  -117.752162c -5.18  -3.47
iter:  21 11:21:31  -117.752494c -5.57  -3.46
iter:  22 11:22:19  -117.751634c -5.85  -3.54
iter:  23 11:23:08  -117.751490c -6.13  -3.62
iter:  24 11:23:56  -117.751472c -5.82  -3.68
iter:  25 11:24:46  -117.751350c -5.93  -3.80
iter:  26 11:25:35  -117.751500c -6.39  -4.02c
iter:  27 11:26:22  -117.751220c -6.64  -4.08c
iter:  28 11:27:12  -117.751270c -6.48  -4.15c
iter:  29 11:28:02  -117.751205c -6.68  -4.33c
iter:  30 11:28:50  -117.751224c -7.28  -4.37c
iter:  31 11:29:38  -117.751249c -7.44c -4.44c

Converged after 31 iterations.

Dipole moment: (-6.652518, -0.190081, 0.058375) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -191.210307
Potential:      +19.753150
External:        +0.000000
XC:             +57.634373
Entropy (-ST):   -2.202494
Local:           -2.827218
--------------------------
Free energy:   -118.852496
Extrapolated:  -117.751249

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35939    1.45312
  0   304     -0.34386    1.38928
  0   305     -0.30488    1.21275
  0   306     -0.28461    1.11424

  1   303     -0.27760    1.07950
  1   304     -0.26590    1.02118
  1   305     -0.25155    0.94947
  1   306     -0.21399    0.76604


Fermi level: -0.26167

No gap

Forces in eV/Ang:
  0 Au    0.04750   -0.12904   -0.50506
  1 Au    0.12485    0.11540   -0.32589
  2 Pd    0.22001    0.16013    0.01747
  3 Pd    0.14472   -0.14800    0.19299
  4 Pd    0.27525   -0.28262    0.00891
  5 Pd    0.13228    0.01220   -0.11780
  6 Au   -0.05178   -0.02755    0.07019
  7 Pd    0.12590   -0.25902    0.04867
  8 Pd   -0.02486   -0.14982   -0.03117
  9 Au    0.16926   -0.29038    0.56395
 10 Pd    0.02303    0.09472    0.06851
 11 Pd    0.09338   -0.09525    0.20070
 12 Pd    0.22531   -0.16606    0.05505
 13 Pd    0.00800    0.16203    0.02767
 14 Pd    0.28071    0.27424    0.01140
 15 Pd   -0.00837    0.00808   -0.00730
 16 Pd    0.11936    0.03199   -0.12311
 17 Pd    0.13624    0.29915   -0.17690
 18 Pd   -0.12567    0.13910    0.15690
 19 Pd   -0.01698    0.14107   -0.05794
 20 Au   -0.00477    0.11408   -0.46232
 21 Pd   -0.03972   -0.09174    0.06337
 22 Pd   -0.07878    0.09217   -0.11073
 23 Pd   -0.21697    0.00463   -0.06755
 24 Au   -0.21460   -0.16548   -0.11556
 25 Pd   -0.27238   -0.13780    0.12335
 26 Au   -0.16435    0.00364    0.18685
 27 Pd    0.05509   -0.03948    0.02052
 28 Pd   -0.12328   -0.09371    0.09249
 29 Pd    0.02538   -0.01119   -0.15902
 30 Pd   -0.13591   -0.02979   -0.09460
 31 Pd   -0.03177    0.08103    0.07145
 32 Pd   -0.06299   -0.07841   -0.06238
 33 Pd   -0.23795   -0.00082   -0.03383
 34 Au   -0.00216    0.15881   -0.29302
 35 Pd   -0.30147    0.13196    0.10801
 36 Pd    0.01400    0.00396    0.26356
 37 Pd   -0.11603    0.02950   -0.12488
 38 Pd   -0.12771    0.09098    0.20383
 39 Pd    0.14318    0.02055    0.01752
 40 Au    0.00622    0.02753    0.27171

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     Pd |  
 |    |Au        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |        Au         |  
 |   Pd     Pd        Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Au     Pd Pd    |  
 |    | Au Pd     Pd Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Au     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.992960   -0.012904    9.949494    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.006142    2.016988    9.967411    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.010210    2.021460   12.007194    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.008129   -0.014800   12.024747    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.015735   -0.028262   14.011786    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006885    2.006667   13.999115    ( 0.0000,  0.0000,  0.0000)
   6 Au     2.983032    2.002693   16.023362    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.006247   -0.025902   16.021210    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.985723   -0.014982   18.018673    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.010583    1.976409   18.078186    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.990512    4.020367   10.006851    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002995    6.006817   10.020070    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010740    5.999737   12.010953    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994458    4.027098   12.008215    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.016281    4.038319   14.012035    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.992820    6.017151   14.010165    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.000146    6.019542   16.004032    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.007282    4.040811   15.998652    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.975643    4.024805   18.037480    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.991959    6.030450   18.015997    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.993180    4.022304   19.981006    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.995133   -0.009174   10.006337    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.974884    2.014664    9.988927    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.977407    2.005911   11.998693    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.961301   -0.016548   11.993891    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.971866   -0.013780   14.023230    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.966327    2.005812   14.029580    ( 0.0000,  0.0000,  0.0000)
  27 Pd     7.004614    2.001500   16.018395    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.970434   -0.009371   16.025591    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.001643   -0.001119   18.005889    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.969171    2.002468   18.012330    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.995927    4.018998   10.007145    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.976463    6.008502    9.993762    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975309    6.016261   12.002065    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.982546    4.026777   11.976145    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.968957    4.024092   14.021696    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.984162    6.016739   14.037252    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.987502    6.019293   16.003855    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969991    4.019994   16.036726    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.013423    4.012950   18.023543    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.983384    6.019096   18.048962    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:30:51  -121.952620  -1.60
iter:   2 11:31:39  -138.183839  -1.60  -1.93
iter:   3 11:32:27  -118.818252  -2.06  -1.58
iter:   4 11:33:15  -118.363377  -2.60  -2.26
iter:   5 11:34:03  -118.156087  -3.24  -2.35
iter:   6 11:34:52  -118.031868  -3.37  -2.47
iter:   7 11:35:41  -117.954888c -3.85  -2.60
iter:   8 11:36:30  -117.928636c -3.49  -2.80
iter:   9 11:37:16  -117.925630c -4.28  -3.03
iter:  10 11:38:04  -117.923949c -4.77  -3.11
iter:  11 11:38:53  -117.923112c -4.65  -3.21
iter:  12 11:39:44  -117.923117c -5.06  -3.33
iter:  13 11:40:33  -117.923590c -5.27  -3.44
iter:  14 11:41:24  -117.922734c -5.60  -3.49
iter:  15 11:42:13  -117.922292c -5.32  -3.60
iter:  16 11:43:04  -117.921848c -5.62  -3.82
iter:  17 11:43:53  -117.921894c -6.00  -3.89
iter:  18 11:44:40  -117.921834c -6.61  -3.96
iter:  19 11:45:26  -117.921834c -6.33  -4.01c
iter:  20 11:46:15  -117.922020c -6.41  -4.09c
iter:  21 11:47:06  -117.921873c -6.82  -4.08c
iter:  22 11:47:56  -117.921895c -7.07  -4.28c
iter:  23 11:48:47  -117.921824c -6.75  -4.31c
iter:  24 11:49:36  -117.921850c -7.38  -4.55c
iter:  25 11:50:26  -117.921842c -7.53c -4.60c

Converged after 25 iterations.

Dipole moment: (-8.415537, 6.532458, 0.060878) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -199.190703
Potential:      +26.804710
External:        +0.000000
XC:             +58.432568
Entropy (-ST):   -2.206498
Local:           -2.865167
--------------------------
Free energy:   -119.025090
Extrapolated:  -117.921842

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.35860    1.43481
  0   304     -0.34841    1.39260
  0   305     -0.30599    1.20003
  0   306     -0.28844    1.11453

  1   303     -0.28326    1.08886
  1   304     -0.26880    1.01682
  1   305     -0.25093    0.92762
  1   306     -0.21515    0.75372


Fermi level: -0.26544

No gap

Forces in eV/Ang:
  0 Au    0.04265   -0.03143   -0.15781
  1 Au    0.01391    0.01057   -0.18414
  2 Pd    0.01056   -0.07536   -0.01276
  3 Pd   -0.06236    0.04118   -0.08509
  4 Pd    0.00251    0.01298   -0.04757
  5 Pd   -0.00578   -0.00284    0.06382
  6 Au    0.17125    0.03462    0.06408
  7 Pd   -0.01025    0.05457    0.08777
  8 Pd   -0.01380   -0.08212   -0.03177
  9 Au    0.03023   -0.17624    0.14854
 10 Pd    0.06464    0.04212   -0.01784
 11 Pd    0.03744   -0.02688    0.03863
 12 Pd   -0.00796    0.07644   -0.04314
 13 Pd    0.03947   -0.02956   -0.03920
 14 Pd   -0.02633   -0.01325    0.04340
 15 Pd    0.02968    0.01763   -0.01355
 16 Pd   -0.03594   -0.01401    0.05839
 17 Pd   -0.00180   -0.07456    0.15162
 18 Pd   -0.04894    0.03305   -0.01372
 19 Pd    0.00505    0.09311   -0.02302
 20 Au    0.00917    0.14658   -0.23352
 21 Pd   -0.07532   -0.04532   -0.01413
 22 Pd   -0.01421   -0.00022   -0.01424
 23 Pd   -0.01787    0.03855   -0.00214
 24 Au    0.09469    0.00787    0.01925
 25 Pd   -0.02721   -0.03069    0.02994
 26 Au    0.01354    0.04379   -0.11823
 27 Pd   -0.13625    0.01740    0.06301
 28 Pd   -0.00366   -0.08491    0.01327
 29 Pd    0.04265   -0.06325   -0.04655
 30 Pd   -0.06588   -0.03661   -0.02941
 31 Pd   -0.04839    0.05036   -0.01467
 32 Pd   -0.01731    0.00173   -0.09043
 33 Pd   -0.01019   -0.04379    0.06282
 34 Au   -0.04786   -0.01658    0.13402
 35 Pd    0.01450    0.03203   -0.04473
 36 Pd   -0.02054   -0.03824    0.03224
 37 Pd    0.04486   -0.01303    0.05074
 38 Pd   -0.00846    0.07360    0.06370
 39 Pd    0.05620    0.02638   -0.02329
 40 Au   -0.01212    0.04197    0.17059

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     Pd |  
 |    |Au        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |        Au         |  
 |   Pd     Pd        Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Au     Pd Pd    |  
 |    | Au Pd     Pd Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Au     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     2.998682   -0.018955    9.921899    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.010141    2.020427    9.940351    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.015689    2.016110   12.006100    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003940   -0.013056   12.018944    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021386   -0.032315   14.006611    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008815    2.006586   14.003993    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.001277    2.006048   16.031937    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.007550   -0.024818   16.032028    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.983687   -0.027137   18.014493    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.017283    1.950929   18.105888    ( 0.0000,  0.0000,  0.0000)
  10 Pd     2.998230    4.026951   10.006181    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.009026    6.001937   10.028329    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.014240    6.005093   12.007176    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.999051    4.026936   12.004347    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.018796    4.042178   14.017137    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.995993    6.019290   14.008500    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.998433    6.018590   16.008196    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009737    4.038262   16.012250    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.967689    4.031235   18.038999    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.992196    6.043671   18.012279    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.994118    4.041010   19.945732    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.985890   -0.016060   10.005984    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.971750    2.016437    9.985167    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.971166    2.010336   11.997135    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.967762   -0.018891   11.993802    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.963494   -0.019918   14.029003    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.964643    2.010807   14.019932    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.990368    2.002687   16.025880    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.967618   -0.020747   16.028888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.006933   -0.008449   17.997553    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.959113    1.997771   18.007178    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.989867    4.026241   10.006889    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.973287    6.007167    9.982378    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.969523    6.011322   12.008468    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.977122    4.028011   11.985499    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.964708    4.030267   14.018773    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982126    6.012517   14.046018    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.990283    6.018403   16.007123    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966548    4.030044   16.047864    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.022535    4.016317   18.021266    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.982142    6.024352   18.073443    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 11:51:35  -119.648268  -2.35
iter:   2 11:52:23  -136.614785  -1.69  -2.09
iter:   3 11:53:08  -119.455804  -2.24  -1.61
iter:   4 11:53:54  -118.053498  -2.75  -2.22
iter:   5 11:54:43  -117.993045  -3.56  -2.80
iter:   6 11:55:31  -117.975226c -3.84  -2.97
iter:   7 11:56:19  -117.977065c -4.57  -3.15
iter:   8 11:57:09  -117.967963c -4.69  -3.11
iter:   9 11:57:58  -117.968162c -4.95  -3.38
iter:  10 11:58:44  -117.967183c -5.46  -3.42
iter:  11 11:59:33  -117.966724c -5.55  -3.53
iter:  12 12:00:20  -117.966797c -5.37  -3.65
iter:  13 12:01:04  -117.966850c -5.88  -3.84
iter:  14 12:01:56  -117.967098c -6.09  -3.81
iter:  15 12:02:47  -117.966734c -6.27  -3.95
iter:  16 12:03:36  -117.966775c -6.39  -4.07c
iter:  17 12:04:27  -117.966669c -6.49  -4.13c
iter:  18 12:05:18  -117.966476c -6.48  -4.15c
iter:  19 12:06:06  -117.966454c -7.08  -4.36c
iter:  20 12:06:56  -117.966356c -6.94  -4.44c
iter:  21 12:07:47  -117.966430c -7.42c -4.43c

Converged after 21 iterations.

Dipole moment: (-8.972166, 8.960175, 0.059092) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -201.660515
Potential:      +28.817007
External:        +0.000000
XC:             +58.829690
Entropy (-ST):   -2.205325
Local:           -2.849950
--------------------------
Free energy:   -119.069092
Extrapolated:  -117.966430

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36226    1.43508
  0   304     -0.34917    1.38058
  0   305     -0.30799    1.19240
  0   306     -0.29422    1.12531

  1   303     -0.28576    1.08347
  1   304     -0.27091    1.00944
  1   305     -0.25113    0.91075
  1   306     -0.21632    0.74239


Fermi level: -0.26903

No gap

Forces in eV/Ang:
  0 Au    0.01303   -0.00032   -0.07428
  1 Au   -0.01388   -0.00600   -0.09515
  2 Pd    0.01069   -0.03391   -0.07143
  3 Pd   -0.03519    0.07479   -0.09141
  4 Pd   -0.03717    0.04935    0.03188
  5 Pd   -0.01490    0.00604    0.02900
  6 Au   -0.01109    0.00255    0.01777
  7 Pd   -0.03476    0.02687    0.00410
  8 Pd   -0.03181   -0.02276   -0.00718
  9 Au   -0.00218   -0.09013    0.10986
 10 Pd    0.01044    0.01089    0.02680
 11 Pd    0.01134    0.00142   -0.01274
 12 Pd   -0.05478    0.02936   -0.03735
 13 Pd   -0.03517   -0.07866   -0.00625
 14 Pd   -0.01278   -0.03345    0.02485
 15 Pd   -0.02030   -0.01042    0.03763
 16 Pd   -0.01690   -0.01233    0.02720
 17 Pd   -0.00561   -0.04061    0.12068
 18 Pd   -0.04144   -0.01027   -0.03564
 19 Pd    0.01338    0.07168   -0.02910
 20 Au    0.01416    0.11917   -0.09804
 21 Pd   -0.02470   -0.02390    0.02682
 22 Pd    0.00378   -0.00534    0.03940
 23 Pd   -0.00842   -0.03178   -0.02482
 24 Au    0.03014    0.00012   -0.02847
 25 Pd    0.04157    0.03471   -0.01578
 26 Au    0.02644   -0.01830    0.07454
 27 Pd   -0.01378    0.02107   -0.01723
 28 Pd    0.04864    0.05135   -0.06438
 29 Pd    0.04691   -0.05775    0.01621
 30 Pd   -0.00740   -0.03668   -0.05480
 31 Pd    0.00251    0.02276   -0.01789
 32 Pd   -0.00962    0.00192   -0.00902
 33 Pd    0.06879    0.03809    0.03271
 34 Au    0.03579    0.00787    0.01111
 35 Pd    0.00985   -0.02337    0.03386
 36 Pd    0.00566    0.00474   -0.03229
 37 Pd    0.01305   -0.02999    0.04572
 38 Pd    0.02285   -0.04075   -0.00791
 39 Pd    0.02274    0.01022   -0.01469
 40 Au   -0.00910    0.02003    0.13704

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     Pd |  
 |    |Au        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |        Au         |  
 |   Pd     Pd        Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Au     Pd Pd    |  
 |    | Au Pd     Pd Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Au     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    Pd        Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.003999   -0.023329    9.891925    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011315    2.022395    9.909254    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.022177    2.009855   11.995089    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.997942   -0.002457   12.004225    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.021375   -0.029746   14.008784    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.008847    2.007558   14.009679    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.008478    2.007883   16.039636    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004249   -0.022735   16.038639    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.977681   -0.038170   18.010988    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.022001    1.921725   18.141765    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.003952    4.032842   10.010473    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014688    5.998743   10.032574    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010035    6.010618   12.000214    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.996253    4.016704   12.001701    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.020856    4.041792   14.023550    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994522    6.018915   14.013169    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.996181    6.016574   16.013199    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.011458    4.033769   16.035463    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.956262    4.034325   18.035973    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994144    6.062436   18.005499    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.996657    4.069385   19.908700    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.977108   -0.024010   10.010392    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969957    2.017428    9.988043    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.964654    2.007923   11.992005    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.973507   -0.021647   11.988425    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.962792   -0.019214   14.030786    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.966146    2.010679   14.027848    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.981551    2.006050   16.027347    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.972232   -0.019830   16.021888    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.016856   -0.020891   17.994181    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.951570    1.989631   17.995495    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.986835    4.034103   10.004780    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.969632    6.006023    9.974615    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.974519    6.014446   12.016287    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.979644    4.031323   11.989151    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.961126    4.031211   14.023336    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.982059    6.011098   14.048216    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.992542    6.013771   16.014403    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.966966    4.030000   16.054332    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.031942    4.019756   18.018083    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980213    6.030283   18.108930    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:09:00  -119.389920  -2.37
iter:   2 12:09:51  -133.316616  -1.78  -2.13
iter:   3 12:10:40  -119.183097  -2.29  -1.66
iter:   4 12:11:30  -118.076811  -2.87  -2.27
iter:   5 12:12:21  -118.014552  -3.60  -2.80
iter:   6 12:13:11  -118.012037c -4.15  -3.00
iter:   7 12:14:02  -118.000061c -4.71  -3.06
iter:   8 12:14:53  -117.997178c -4.66  -3.23
iter:   9 12:15:42  -117.995968c -4.98  -3.36
iter:  10 12:16:32  -117.995165c -5.53  -3.51
iter:  11 12:17:21  -117.995138c -5.39  -3.63
iter:  12 12:18:10  -117.995102c -5.72  -3.79
iter:  13 12:19:00  -117.997111c -5.72  -3.79
iter:  14 12:19:49  -117.994926c -6.02  -3.60
iter:  15 12:20:38  -117.994845c -6.29  -3.98
iter:  16 12:21:30  -117.994884c -6.51  -4.22c
iter:  17 12:22:18  -117.994795c -6.84  -4.30c
iter:  18 12:23:06  -117.994800c -6.98  -4.35c
iter:  19 12:23:57  -117.994694c -6.93  -4.46c
iter:  20 12:24:47  -117.994784c -7.45c -4.57c

Converged after 20 iterations.

Dipole moment: (-8.976219, 9.907877, 0.055414) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -203.811673
Potential:      +30.541306
External:        +0.000000
XC:             +59.221086
Entropy (-ST):   -2.201823
Local:           -2.844591
--------------------------
Free energy:   -119.095695
Extrapolated:  -117.994784

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.36781    1.43454
  0   304     -0.35155    1.36635
  0   305     -0.31383    1.19312
  0   306     -0.30120    1.13166

  1   303     -0.28959    1.07423
  1   304     -0.27482    1.00054
  1   305     -0.25278    0.89079
  1   306     -0.21960    0.73120


Fermi level: -0.27471

No gap

Forces in eV/Ang:
  0 Au   -0.01528    0.00459   -0.01846
  1 Au   -0.00689    0.00380   -0.04259
  2 Pd   -0.03561   -0.01021   -0.03841
  3 Pd   -0.02597    0.00835   -0.00852
  4 Pd   -0.01276    0.02807    0.00718
  5 Pd   -0.02451   -0.00216    0.00791
  6 Au   -0.00423   -0.00531    0.03470
  7 Pd    0.00054    0.03039   -0.03915
  8 Pd   -0.03706    0.02322    0.02746
  9 Au   -0.00952   -0.02069    0.02683
 10 Pd   -0.01485   -0.00803    0.00185
 11 Pd   -0.00513    0.00459   -0.01512
 12 Pd   -0.00017    0.01868    0.00550
 13 Pd   -0.01220   -0.01718    0.01728
 14 Pd   -0.00284   -0.03173   -0.00484
 15 Pd   -0.02418   -0.00168    0.00456
 16 Pd   -0.03648   -0.01359    0.01529
 17 Pd   -0.02439   -0.02922    0.06589
 18 Pd   -0.02209   -0.02474   -0.01959
 19 Pd    0.00344    0.04968   -0.02041
 20 Au    0.00846    0.07410    0.01940
 21 Pd    0.01537   -0.00057    0.00150
 22 Pd    0.00608   -0.00375    0.03753
 23 Pd    0.03626   -0.00731   -0.00552
 24 Au    0.01971    0.04794   -0.01699
 25 Pd    0.01987    0.02817   -0.02679
 26 Au    0.01513   -0.00037   -0.01390
 27 Pd   -0.00551   -0.01845    0.01320
 28 Pd    0.01299   -0.00806   -0.01461
 29 Pd    0.03350   -0.01033    0.02546
 30 Pd    0.01280   -0.03094   -0.00995
 31 Pd    0.02247   -0.00666    0.01033
 32 Pd   -0.00093    0.00497    0.00720
 33 Pd    0.00949    0.01137    0.02452
 34 Au    0.01586   -0.04621    0.00245
 35 Pd    0.01130   -0.03274    0.01654
 36 Pd    0.01423    0.01103   -0.02838
 37 Pd    0.03533    0.00812    0.00567
 38 Pd    0.02179    0.00100   -0.02330
 39 Pd    0.01115   -0.01880    0.00168
 40 Au    0.00358   -0.00845    0.02957

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd Au     Pd |  
 |    |Au        Pd       |  
 |    | Pd Pd     Pd Pd   |  
 |    |        Au         |  
 |   Pd     Pd        Pd  |  
 |    Pd      PdPd     Pd |  
 |    |Pd Au     Pd Pd    |  
 |    | Au Pd        Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    Au     Au Pd     Pd |  
 |    |Pd Pd     Pd Pd    |  
 |    |    PdPd      Pd   |  
 |   Pd                   |  
 |    |        Au         |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Au     3.003812   -0.024589    9.879125    ( 0.0000,  0.0000,  0.0000)
   1 Au     5.011385    2.023951    9.893616    ( 0.0000,  0.0000,  0.0000)
   2 Pd     3.020050    2.007131   11.987664    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993284    0.000661   11.999949    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.020995   -0.026695   14.009734    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.006207    2.007513   14.012055    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.011014    2.007818   16.046798    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.004079   -0.018947   16.036093    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.971304   -0.039055   18.013339    ( 0.0000,  0.0000,  0.0000)
   9 Au     5.022863    1.909591   18.157098    ( 0.0000,  0.0000,  0.0000)
  10 Pd     3.004023    4.033934   10.011766    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.016053    5.997939   10.032836    ( 0.0000,  0.0000,  0.0000)
  12 Pd     3.010056    6.014273   11.999238    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994507    4.012699   12.003103    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.021941    4.038693   14.024801    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991324    6.018835   14.014594    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.991117    6.014372   16.016309    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.009255    4.029592   16.049804    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.949843    4.032745   18.033345    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994986    6.074556   18.000877    ( 0.0000,  0.0000,  0.0000)
  20 Au     4.998379    4.087185   19.898725    ( 0.0000,  0.0000,  0.0000)
  21 Pd     6.976258   -0.026684   10.011680    ( 0.0000,  0.0000,  0.0000)
  22 Pd     0.969857    2.017573    9.992897    ( 0.0000,  0.0000,  0.0000)
  23 Pd     6.966799    2.006872   11.989850    ( 0.0000,  0.0000,  0.0000)
  24 Au     0.977310   -0.016670   11.984725    ( 0.0000,  0.0000,  0.0000)
  25 Pd     6.963702   -0.016340   14.028554    ( 0.0000,  0.0000,  0.0000)
  26 Au     0.967829    2.011074   14.027370    ( 0.0000,  0.0000,  0.0000)
  27 Pd     6.977777    2.004370   16.030129    ( 0.0000,  0.0000,  0.0000)
  28 Pd     0.974315   -0.021992   16.019038    ( 0.0000,  0.0000,  0.0000)
  29 Pd     7.023914   -0.025620   17.995562    ( 0.0000,  0.0000,  0.0000)
  30 Pd     0.950310    1.983333   17.990948    ( 0.0000,  0.0000,  0.0000)
  31 Pd     6.988463    4.035819   10.005846    ( 0.0000,  0.0000,  0.0000)
  32 Pd     0.968257    6.006083    9.972661    ( 0.0000,  0.0000,  0.0000)
  33 Pd     6.975636    6.016141   12.021660    ( 0.0000,  0.0000,  0.0000)
  34 Au     0.981747    4.026571   11.990304    ( 0.0000,  0.0000,  0.0000)
  35 Pd     6.960598    4.028085   14.026504    ( 0.0000,  0.0000,  0.0000)
  36 Pd     0.983748    6.011851   14.046532    ( 0.0000,  0.0000,  0.0000)
  37 Pd     6.997564    6.013833   16.016662    ( 0.0000,  0.0000,  0.0000)
  38 Pd     0.969222    4.031299   16.054281    ( 0.0000,  0.0000,  0.0000)
  39 Pd     7.036656    4.018414   18.017456    ( 0.0000,  0.0000,  0.0000)
  40 Au     0.980167    6.031018   18.123428    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021791    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021791    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027238   140     0.2145

  Lengths:   8.021791   8.021791  30.027238
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 12:26:04  -118.090633  -3.00
iter:   2 12:26:55  -118.288528  -3.28  -2.72
iter:   3 12:27:47  -118.200162c -3.48  -2.50
iter:   4 12:28:38  -118.008211c -4.08  -2.55
iter:   5 12:29:27  -118.004252c -5.01  -3.26
iter:   6 12:30:16  -118.002487c -4.91  -3.42
iter:   7 12:31:08  -118.002372c -5.37  -3.65
iter:   8 12:31:59  -118.002160c -5.87  -3.78
iter:   9 12:32:49  -118.002243c -5.95  -3.91
iter:  10 12:33:39  -118.001980c -6.20  -4.00c
iter:  11 12:34:29  -118.002186c -6.61  -4.16c
iter:  12 12:35:19  -118.001947c -6.80  -4.18c
iter:  13 12:36:11  -118.001978c -6.60  -4.16c
iter:  14 12:37:02  -118.001989c -7.01  -4.52c
iter:  15 12:37:50  -118.001967c -7.42c -4.61c

Converged after 15 iterations.

Dipole moment: (-8.695501, 9.619554, 0.054078) |e|*Ang

Energy contributions relative to reference atoms: (reference = -9041063.528220)

Kinetic:       -205.163929
Potential:      +31.658487
External:        +0.000000
XC:             +59.441608
Entropy (-ST):   -2.199362
Local:           -2.838452
--------------------------
Free energy:   -119.101648
Extrapolated:  -118.001967

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   303     -0.37236    1.43776
  0   304     -0.35480    1.36411
  0   305     -0.31858    1.19787
  0   306     -0.30506    1.13214

  1   303     -0.29296    1.07232
  1   304     -0.27814    0.99831
  1   305     -0.25516    0.88397
  1   306     -0.22206    0.72517


Fermi level: -0.27847

No gap

Forces in eV/Ang:
  0 Au   -0.01118    0.00363   -0.00360
  1 Au    0.00240    0.00307    0.00148
  2 Pd    0.00716   -0.00056   -0.02257
  3 Pd   -0.00397    0.00727   -0.00215
  4 Pd   -0.00926    0.01488    0.00567
  5 Pd   -0.01522    0.00328   -0.01199
  6 Au   -0.01536   -0.01537    0.00310
  7 Pd    0.00157    0.00504   -0.01926
  8 Pd   -0.02088    0.02032    0.02702
  9 Au   -0.00532    0.01808    0.01472
 10 Pd   -0.01282   -0.00546   -0.01327
 11 Pd   -0.00617    0.00021   -0.01072
 12 Pd   -0.00322   -0.00206    0.00366
 13 Pd    0.00225   -0.00514    0.00109
 14 Pd    0.00338   -0.01905   -0.00461
 15 Pd   -0.00353   -0.00969    0.01692
 16 Pd   -0.00931    0.00583    0.00392
 17 Pd   -0.00522    0.00158    0.00980
 18 Pd   -0.00011   -0.01631    0.02059
 19 Pd   -0.00411    0.02667   -0.01648
 20 Au   -0.00128    0.03862    0.02584
 21 Pd    0.01302    0.00833   -0.00861
 22 Pd    0.00395   -0.00071   -0.01679
 23 Pd   -0.01559   -0.00209   -0.00669
 24 Au    0.00728    0.00246   -0.00610
 25 Pd    0.00700    0.01152   -0.02179
 26 Au    0.01328   -0.00437    0.01669
 27 Pd    0.01436   -0.01582    0.00489
 28 Pd    0.00270   -0.00705   -0.00664
 29 Pd    0.01220    0.00636    0.02248
 30 Pd    0.01178   -0.01010    0.01234
 31 Pd    0.01237   -0.01043    0.01005
 32 Pd    0.00293   -0.00073    0.01893
 33 Pd    0.00232   -0.00420    0.00603
 34 Au    0.00489    0.00899    0.00123
 35 Pd   -0.00564   -0.01342    0.01440
 36 Pd    0.01012    0.00429   -0.03665
 37 Pd    0.00760    0.00437   -0.01587
 38 Pd    0.00216   -0.00595   -0.01873
 39 Pd    0.00679   -0.01787    0.00603
 40 Au    0.00566   -0.02224    0.00212

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.913    16.912   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     80.301    80.301   1.4% ||
Hamiltonian:                                13.900     0.062   0.0% |
 Atomic:                                     5.156     4.361   0.1% |
  XC Correction:                             0.794     0.794   0.0% |
 Calculate atomic Hamiltonians:              5.483     5.483   0.1% |
 Communicate:                                0.052     0.052   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.061     0.061   0.0% |
 XC 3D grid:                                 3.085     3.085   0.1% |
LCAO initialization:                        67.144     0.362   0.0% |
 LCAO eigensolver:                           5.856     0.002   0.0% |
  Calculate projections:                     0.030     0.030   0.0% |
  DenseAtomicCorrection:                     0.028     0.028   0.0% |
  Distribute overlap matrix:                 0.008     0.008   0.0% |
  Orbital Layouts:                           0.281     0.281   0.0% |
  Potential matrix:                          5.471     5.471   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              59.742    59.742   1.0% |
 Set positions (LCAO WFS):                   1.184     0.228   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.660     0.660   0.0% |
  ST tci:                                    0.227     0.227   0.0% |
  mktci:                                     0.067     0.067   0.0% |
PWDescriptor:                                0.517     0.517   0.0% |
Redistribute:                                0.019     0.019   0.0% |
SCF-cycle:                                5543.563   779.724  13.5% |----|
 Davidson:                                4036.159   748.760  13.0% |----|
  Apply H:                                 416.455   407.895   7.1% |--|
   HMM T:                                    8.560     8.560   0.1% |
  Subspace diag:                           742.769     0.026   0.0% |
   calc_h_matrix:                          564.378   115.904   2.0% ||
    Apply H:                               448.475   439.764   7.6% |--|
     HMM T:                                  8.711     8.711   0.2% |
   diagonalize:                             15.434    15.434   0.3% |
   rotate_psi:                             162.929   162.929   2.8% ||
  calc. matrices:                         1577.164   699.822  12.2% |----|
   Apply H:                                877.342   860.018  14.9% |-----|
    HMM T:                                  17.324    17.324   0.3% |
  diagonalize:                             245.195   245.195   4.3% |-|
  rotate_psi:                              305.815   305.815   5.3% |-|
 Density:                                  432.838     0.005   0.0% |
  Atomic density matrices:                   2.170     2.170   0.0% |
  Mix:                                     138.908   138.908   2.4% ||
  Multipole moments:                         0.097     0.097   0.0% |
  Pseudo density:                          291.657   291.653   5.1% |-|
   Symmetrize density:                       0.004     0.004   0.0% |
 Hamiltonian:                              280.574     1.129   0.0% |
  Atomic:                                  112.198    94.493   1.6% ||
   XC Correction:                           17.705    17.705   0.3% |
  Calculate atomic Hamiltonians:           104.138   104.138   1.8% ||
  Communicate:                               0.920     0.920   0.0% |
  Poisson:                                   0.972     0.972   0.0% |
  XC 3D grid:                               61.217    61.217   1.1% |
 Orthonormalize:                            14.268     0.002   0.0% |
  calc_s_matrix:                             2.546     2.546   0.0% |
  inverse-cholesky:                          0.234     0.234   0.0% |
  projections:                               7.761     7.761   0.1% |
  rotate_psi_s:                              3.726     3.726   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      32.852    32.852   0.6% |
-------------------------------------------------------------------
Total:                                              5755.210 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 12:38:08 2023
