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

User:   lacmarco@node424.cluster
Date:   Mon Mar 27 09:33:19 2023
Arch:   x86_64
Pid:    40510
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: -8524450.570200

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: 183.39 MiB
  Calculator: 496.29 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: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 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: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

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

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

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     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 Au     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 Pd     2.988209    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
   7 Au     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 Pd     4.993657    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  10 Au     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 Au     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     6.999105    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005448   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999105    2.005448   12.005448    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999105    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.982762    2.005448   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999105    2.005448   16.016343    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.982762    0.000000   16.016343    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999105    0.000000   18.021791    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005448   18.021791    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999105    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016343   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999105    6.016343   12.005448    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005448    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999105    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.982762    6.016343   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999105    6.016343   16.016343    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.982762    4.010895   16.016343    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.999105    4.010895   18.021791    ( 0.0000,  0.0000,  0.0000)
  39 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 09:35:52  -148.960123
iter:   2 09:36:49  -140.929371  -1.29  -1.20
iter:   3 09:37:46  -155.611403  -1.40  -1.26
iter:   4 09:38:43  -133.359057  -1.48  -1.21
iter:   5 09:39:41  -124.016073  -0.60  -1.33
iter:   6 09:40:38  -119.477794  -1.74  -1.72
iter:   7 09:41:36  -117.645241  -2.28  -1.80
iter:   8 09:42:32  -118.848926  -1.83  -1.84
iter:   9 09:43:30  -115.911761  -2.51  -1.87
iter:  10 09:44:27  -115.351703  -2.51  -2.01
iter:  11 09:45:25  -115.362156  -2.58  -2.08
iter:  12 09:46:21  -115.106923c -3.13  -2.17
iter:  13 09:47:20  -115.185924c -3.18  -2.29
iter:  14 09:48:16  -115.049246c -3.00  -2.38
iter:  15 09:49:14  -114.958146c -3.69  -2.56
iter:  16 09:50:10  -114.929025c -3.93  -2.72
iter:  17 09:51:09  -114.924265c -4.36  -2.97
iter:  18 09:52:06  -114.919243c -4.19  -3.01
iter:  19 09:53:03  -114.918983c -4.64  -3.20
iter:  20 09:53:59  -114.919319c -5.13  -3.24
iter:  21 09:54:57  -114.926275c -5.12  -3.30
iter:  22 09:55:53  -114.918266c -5.13  -3.09
iter:  23 09:56:50  -114.919221c -5.44  -3.47
iter:  24 09:57:47  -114.918154c -5.65  -3.53
iter:  25 09:58:44  -114.918192c -5.89  -3.67
iter:  26 09:59:41  -114.918266c -5.81  -3.80
iter:  27 10:00:38  -114.918181c -6.34  -4.00c
iter:  28 10:01:35  -114.918050c -6.20  -4.15c
iter:  29 10:02:33  -114.917883c -6.74  -4.35c
iter:  30 10:03:29  -114.918037c -6.93  -4.24c
iter:  31 10:04:27  -114.917949c -7.52c -4.36c

Converged after 31 iterations.

Dipole moment: (-3.854086, -0.142038, 0.022629) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -181.407219
Potential:      +13.278635
External:        +0.000000
XC:             +57.261980
Entropy (-ST):   -2.235697
Local:           -2.933495
--------------------------
Free energy:   -116.035797
Extrapolated:  -114.917949

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47751    1.34305
  0   299     -0.45727    1.25088
  0   300     -0.42425    1.09097
  0   301     -0.40474    0.99369

  1   298     -0.42567    1.09800
  1   299     -0.41988    1.06927
  1   300     -0.40484    0.99420
  1   301     -0.37960    0.86874


Fermi level: -0.40600

No gap

Forces in eV/Ang:
  0 Pd   -0.14709    0.00275    0.09829
  1 Pd   -0.10059    0.11279   -0.11042
  2 Pd   -0.00011   -0.14770   -0.20059
  3 Au   -0.38563   -0.16016    0.03394
  4 Pd   -0.11843   -0.13644    0.01249
  5 Pd    0.01490    0.11804    0.19865
  6 Pd    0.00199    0.01387    0.34193
  7 Au   -0.00394    0.01909    0.15350
  8 Pd   -0.04151    0.08019   -0.04398
  9 Pd   -0.00142    0.13148   -0.10436
 10 Au    0.00193   -0.00646   -0.33785
 11 Pd    0.02183   -0.11635    0.02412
 12 Pd   -0.10860    0.14393   -0.05958
 13 Pd    0.13706    0.10581   -0.08266
 14 Au    0.18159    0.18188   -0.00702
 15 Pd    0.12409   -0.12524    0.01858
 16 Pd    0.04924   -0.00324    0.06733
 17 Pd    0.11120   -0.01363    0.21564
 18 Pd    0.10588   -0.09763   -0.14166
 19 Pd    0.00403   -0.13809   -0.12362
 20 Au    0.19085   -0.18077   -0.62899
 21 Pd    0.11354   -0.02080   -0.02878
 22 Au    0.00258    0.39032   -0.11001
 23 Pd    0.28820   -0.22774   -0.08047
 24 Pd    0.13321   -0.26726    0.12537
 25 Au   -0.01200   -0.18282    0.19452
 26 Pd   -0.01340    0.11784    0.23457
 27 Pd    0.00481    0.05018    0.09431
 28 Pd    0.03915    0.07804   -0.07473
 29 Pd    0.00183   -0.01156   -0.21351
 30 Pd   -0.00755    0.13965    0.08970
 31 Pd   -0.01905    0.02226    0.12111
 32 Pd    0.11906   -0.28481    0.06882
 33 Pd   -0.13864    0.22704   -0.17842
 34 Pd   -0.13388    0.26616    0.15664
 35 Pd   -0.14997    0.15431    0.00436
 36 Pd   -0.04686   -0.12027   -0.03920
 37 Pd   -0.10453   -0.04613    0.19016
 38 Pd   -0.10146   -0.07980   -0.16650
 39 Au   -0.00090    0.01058    0.32260

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.973501    0.000275   10.009829    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983599    2.016727    9.988958    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988199    1.990678   11.985389    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.955094   -0.016016   12.008842    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.976367   -0.013644   14.012144    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995147    2.017252   14.030760    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988409    2.006834   16.050536    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993263    0.001909   16.031693    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.984059    0.008019   18.017392    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.993515    2.018596   18.011355    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988402    4.010249    9.966215    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.995840    6.004708   10.002412    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977349    6.030736   11.999489    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.007363    4.021477   11.997181    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.006368    4.029083   14.010193    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.006066    6.003819   14.012753    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.993133    6.016019   16.023076    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.004777    4.009532   16.037907    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.998797    4.001132   18.007625    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.994060    6.002534   18.009429    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.018190   -0.018077    9.937101    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.994115    2.003368    9.997122    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.999363    2.044480   11.994446    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.011581   -0.022774   11.997400    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012425   -0.026726   14.023432    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.981562    1.987166   14.030347    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997765    2.017232   16.039800    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983243    0.005018   16.025774    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.003020    0.007804   18.014317    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982945    2.004292   18.000439    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998350    4.024860   10.008970    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.980857    6.018569   10.012111    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011011    5.987862   12.012329    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968898    4.033599   11.987605    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985717    4.037511   14.026559    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.967765    6.031774   14.011331    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.994419    6.004316   16.012423    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.972308    4.006282   16.035359    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.988959    4.002916   18.005140    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982672    6.017401   18.054050    ( 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 10:05:56  -123.003194  -1.63
iter:   2 10:06:58  -173.302194  -1.06  -1.77
iter:   3 10:07:59  -121.293121  -1.71  -1.35
iter:   4 10:09:00  -115.751273  -2.14  -1.93
iter:   5 10:10:02  -115.229485  -2.81  -2.31
iter:   6 10:11:02  -115.306737  -3.06  -2.53
iter:   7 10:12:04  -115.103716c -3.59  -2.45
iter:   8 10:13:05  -115.059835c -3.99  -2.71
iter:   9 10:14:05  -115.050410c -3.82  -2.93
iter:  10 10:15:06  -115.049179c -4.44  -3.11
iter:  11 10:16:05  -115.047827c -5.06  -3.18
iter:  12 10:17:05  -115.046142c -4.68  -3.25
iter:  13 10:18:06  -115.057622c -5.04  -3.34
iter:  14 10:19:05  -115.046357c -4.96  -3.13
iter:  15 10:20:06  -115.045853c -5.47  -3.49
iter:  16 10:21:06  -115.045800c -5.39  -3.67
iter:  17 10:22:06  -115.045674c -5.73  -3.85
iter:  18 10:23:06  -115.045567c -6.10  -3.94
iter:  19 10:24:05  -115.045323c -6.10  -4.04c
iter:  20 10:25:06  -115.045465c -6.52  -3.81
iter:  21 10:26:06  -115.045262c -6.56  -4.18c
iter:  22 10:27:05  -115.045277c -7.07  -4.34c
iter:  23 10:28:05  -115.045276c -7.12  -4.43c
iter:  24 10:29:05  -115.045334c -7.08  -4.49c
iter:  25 10:30:05  -115.045379c -7.39  -4.69c
iter:  26 10:31:05  -115.045295c -7.70c -4.84c

Converged after 26 iterations.

Dipole moment: (-3.690556, 3.254213, 0.027802) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -187.654758
Potential:      +18.825757
External:        +0.000000
XC:             +57.848834
Entropy (-ST):   -2.244819
Local:           -2.942719
--------------------------
Free energy:   -116.167705
Extrapolated:  -115.045295

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48027    1.33739
  0   299     -0.46121    1.25040
  0   300     -0.41984    1.04898
  0   301     -0.40600    0.97982

  1   298     -0.42843    1.09173
  1   299     -0.41589    1.02926
  1   300     -0.40135    0.95660
  1   301     -0.38857    0.89309


Fermi level: -0.41004

No gap

Forces in eV/Ang:
  0 Pd   -0.07682   -0.01835   -0.08609
  1 Pd    0.00791   -0.01311   -0.04557
  2 Pd   -0.04390    0.13029    0.00724
  3 Au    0.24484    0.04292   -0.04180
  4 Pd    0.00311   -0.03371    0.15096
  5 Pd    0.03080   -0.02503    0.06084
  6 Pd    0.00572    0.03794    0.01795
  7 Au    0.00361   -0.00131   -0.01710
  8 Pd   -0.03554    0.00280    0.03105
  9 Pd    0.00853    0.05667    0.03852
 10 Au   -0.00820    0.02661   -0.17586
 11 Pd    0.03114   -0.03193   -0.00248
 12 Pd   -0.03722   -0.14771   -0.04565
 13 Pd   -0.11306    0.03626   -0.06105
 14 Au   -0.07819   -0.02313   -0.03473
 15 Pd    0.02050    0.02654    0.03867
 16 Pd   -0.05651   -0.00830    0.05688
 17 Pd   -0.01514   -0.00244    0.04033
 18 Pd    0.02974   -0.00523   -0.03634
 19 Pd    0.01078   -0.06219   -0.03145
 20 Au    0.01103   -0.02876   -0.14550
 21 Pd    0.02755   -0.02493   -0.01955
 22 Au   -0.01547   -0.20557   -0.02396
 23 Pd   -0.12674    0.03637   -0.05531
 24 Pd   -0.04251    0.00562   -0.08545
 25 Au    0.00658    0.07855   -0.02958
 26 Pd   -0.01878    0.00234    0.00648
 27 Pd    0.00106   -0.08802    0.11549
 28 Pd    0.03373    0.00194   -0.02918
 29 Pd   -0.01073   -0.00698   -0.04534
 30 Pd   -0.00308    0.10918   -0.09641
 31 Pd    0.00547   -0.01041   -0.03428
 32 Pd   -0.02559    0.11497   -0.04083
 33 Pd    0.13296   -0.00013    0.03821
 34 Pd    0.03830   -0.00587    0.11695
 35 Pd    0.01115   -0.03134    0.10241
 36 Pd    0.05334    0.00172    0.10666
 37 Pd    0.03026    0.06467    0.01853
 38 Pd   -0.02500    0.00395    0.00775
 39 Au   -0.00696   -0.00400    0.17891

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.963475   -0.001460   10.003171    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982617    2.017415    9.982608    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.983930    2.000772   11.982603    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.972183   -0.014630   12.005369    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974609   -0.019295   14.027034    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.998400    2.016873   14.040129    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988999    2.010763   16.058229    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.993545    0.002114   16.032701    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.979883    0.009686   18.019645    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.994320    2.026391   18.013284    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.987638    4.012723    9.943245    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.999247    5.999580   10.002591    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.971842    6.018884   11.994017    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.998759    4.026842   11.989809    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.001927    4.030000   14.006696    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.010217    6.004220   14.016834    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988497    6.015156   16.029775    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.005241    4.009057   16.045578    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003530    3.998925   18.001629    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995178    5.994088   18.004222    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.022582   -0.024017    9.912018    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.998768    2.000583    9.994721    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997904    2.031289   11.990204    ( 0.0000,  0.0000,  0.0000)
  23 Pd     1.004276   -0.023201   11.990625    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.010611   -0.030829   14.017308    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.981993    1.991619   14.030857    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.995706    2.019509   16.044511    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983430   -0.002664   16.038639    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.006979    0.009350   18.010181    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.981934    2.003413   17.992318    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.997919    4.037901   10.001161    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981058    6.017944   10.010885    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010595    5.994081   12.009558    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.979409    4.037536   11.988215    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.987111    4.041571   14.040651    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.966239    6.031411   14.021360    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.998788    6.002390   16.022108    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.973431    4.011765   16.040468    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984764    4.001912   18.002997    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981980    6.017196   18.077051    ( 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 10:32:35  -118.318060  -2.34
iter:   2 10:33:34  -149.033276  -1.39  -1.95
iter:   3 10:34:35  -118.306420  -2.01  -1.48
iter:   4 10:35:35  -115.293346  -2.48  -2.07
iter:   5 10:36:34  -115.119446  -3.30  -2.61
iter:   6 10:37:32  -115.100990c -3.74  -2.88
iter:   7 10:38:29  -115.087877c -4.40  -2.98
iter:   8 10:39:26  -115.083113c -4.56  -3.10
iter:   9 10:40:23  -115.078389c -4.66  -3.18
iter:  10 10:41:20  -115.077187c -5.16  -3.39
iter:  11 10:42:18  -115.076434c -5.61  -3.50
iter:  12 10:43:16  -115.077425c -5.42  -3.63
iter:  13 10:44:14  -115.076288c -5.63  -3.68
iter:  14 10:45:13  -115.075885c -6.21  -3.60
iter:  15 10:46:11  -115.075761c -6.16  -3.81
iter:  16 10:47:09  -115.075691c -6.57  -4.01c
iter:  17 10:48:08  -115.075829c -6.32  -4.09c
iter:  18 10:49:07  -115.075782c -7.08  -4.39c
iter:  19 10:50:05  -115.075821c -7.28  -4.48c
iter:  20 10:51:04  -115.075722c -7.18  -4.49c
iter:  21 10:52:02  -115.075745c -7.54c -4.60c

Converged after 21 iterations.

Dipole moment: (-3.579991, 4.196007, 0.029547) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -189.996133
Potential:      +20.725017
External:        +0.000000
XC:             +58.261629
Entropy (-ST):   -2.242892
Local:           -2.944812
--------------------------
Free energy:   -116.197191
Extrapolated:  -115.075745

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48248    1.33684
  0   299     -0.46306    1.24813
  0   300     -0.41834    1.02979
  0   301     -0.40678    0.97200

  1   298     -0.42952    1.08549
  1   299     -0.41237    0.99997
  1   300     -0.40173    0.94681
  1   301     -0.39137    0.89533


Fermi level: -0.41238

No gap

Forces in eV/Ang:
  0 Pd   -0.00409   -0.01988   -0.00223
  1 Pd    0.00879   -0.01713   -0.01519
  2 Pd    0.02307    0.00832    0.01490
  3 Au   -0.00094    0.02486   -0.04937
  4 Pd    0.01184    0.00194   -0.00317
  5 Pd   -0.00133    0.00344   -0.01283
  6 Pd   -0.00564    0.01165   -0.04447
  7 Au    0.00958   -0.01177    0.02427
  8 Pd    0.00345   -0.00495    0.03498
  9 Pd    0.00868    0.00044    0.04993
 10 Au   -0.01130    0.00738   -0.14655
 11 Pd   -0.00035    0.01441   -0.01327
 12 Pd    0.02777    0.01684   -0.01479
 13 Pd   -0.01220   -0.03145   -0.00716
 14 Au   -0.00170   -0.01821    0.04496
 15 Pd   -0.02652    0.00451    0.01879
 16 Pd   -0.02840   -0.02043    0.05076
 17 Pd   -0.04277    0.01302   -0.05048
 18 Pd   -0.00719    0.01448    0.01447
 19 Pd    0.00299   -0.00859   -0.00222
 20 Au   -0.00573   -0.00413   -0.11360
 21 Pd   -0.00921    0.01139   -0.01222
 22 Au    0.00419   -0.00750   -0.03679
 23 Pd   -0.03769    0.02911    0.01164
 24 Pd    0.01546    0.03164    0.01304
 25 Au   -0.01626    0.00483    0.00176
 26 Pd    0.01760   -0.03269   -0.03544
 27 Pd   -0.01987   -0.02822    0.02355
 28 Pd   -0.00157   -0.00225   -0.00062
 29 Pd   -0.01319    0.01330   -0.00579
 30 Pd    0.01970    0.02802   -0.01140
 31 Pd    0.00688   -0.02316   -0.04806
 32 Pd    0.00247    0.02521   -0.01598
 33 Pd   -0.01493   -0.04311    0.00357
 34 Pd    0.01779   -0.04333   -0.01984
 35 Pd    0.01004   -0.00721    0.03909
 36 Pd    0.03489    0.03734    0.08410
 37 Pd    0.03452    0.04161    0.02867
 38 Pd    0.01414    0.00808    0.04771
 39 Au    0.00046   -0.03013    0.14115

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.958748   -0.004617   10.001091    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.982906    2.016008    9.977896    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.985447    2.004572   11.982555    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.975984   -0.011749   11.997956    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.974934   -0.021681   14.031811    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.999423    2.017788   14.042702    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988483    2.013695   16.056857    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.994863    0.000758   16.036970    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978681    0.010027   18.024724    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.995712    2.029799   18.019880    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.985923    4.014497    9.914655    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000484    5.999089   10.001057    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.972990    6.017715   11.989916    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.994915    4.025155   11.985925    ( 0.0000,  0.0000,  0.0000)
  14 Au     3.001101    4.028881   14.011277    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.008843    6.004305   14.020765    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.983476    6.012197   16.038993    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.000429    4.010510   16.042780    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.004766    3.999543   18.000719    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.995971    5.989368   18.001514    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.024322   -0.027514    9.885486    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.999754    2.000993    9.992166    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.997956    2.027762   11.983423    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.998348   -0.020737   11.989391    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.012665   -0.029503   14.017524    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.979975    1.992849   14.032247    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997208    2.016660   16.042737    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.980946   -0.008706   16.046594    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008337    0.009987   18.008297    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.979889    2.004773   17.987689    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.000282    4.046726    9.997452    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.981921    6.014844   10.004858    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011376    5.998038   12.006886    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.980390    4.034465   11.987981    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.989213    4.038712   14.043729    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.966252    6.031138   14.029894    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.004571    6.005950   16.036127    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977755    4.018803   16.046904    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984636    4.002207   18.007589    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.981797    6.013279   18.104876    ( 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 10:53:29  -116.223372  -2.67
iter:   2 10:54:28  -129.699303  -1.84  -2.17
iter:   3 10:55:28  -116.074849  -2.37  -1.68
iter:   4 10:56:27  -115.136330  -2.94  -2.31
iter:   5 10:57:26  -115.102134  -3.78  -2.89
iter:   6 10:58:25  -115.107091c -4.26  -3.10
iter:   7 10:59:24  -115.092924c -4.97  -3.06
iter:   8 11:00:23  -115.091100c -4.72  -3.37
iter:   9 11:01:22  -115.090376c -5.33  -3.51
iter:  10 11:02:21  -115.089907c -5.85  -3.62
iter:  11 11:03:20  -115.089881c -5.75  -3.73
iter:  12 11:04:21  -115.089586c -5.88  -3.92
iter:  13 11:05:19  -115.089959c -6.40  -3.91
iter:  14 11:06:22  -115.089606c -6.74  -4.09c
iter:  15 11:07:24  -115.089572c -6.37  -4.13c
iter:  16 11:08:25  -115.089606c -6.82  -4.32c
iter:  17 11:09:27  -115.089501c -6.91  -4.31c
iter:  18 11:10:27  -115.089430c -7.19  -4.42c
iter:  19 11:11:27  -115.089376c -7.46c -4.62c

Converged after 19 iterations.

Dipole moment: (-3.475829, 4.591509, 0.031325) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -193.060913
Potential:      +23.268713
External:        +0.000000
XC:             +58.773010
Entropy (-ST):   -2.242209
Local:           -2.949081
--------------------------
Free energy:   -116.210480
Extrapolated:  -115.089376

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48550    1.33463
  0   299     -0.46625    1.24659
  0   300     -0.42035    1.02230
  0   301     -0.41023    0.97168

  1   298     -0.43339    1.08729
  1   299     -0.41274    0.98427
  1   300     -0.40563    0.94876
  1   301     -0.39300    0.88602


Fermi level: -0.41589

No gap

Forces in eV/Ang:
  0 Pd    0.00290   -0.00516    0.00922
  1 Pd    0.00427   -0.00522   -0.01681
  2 Pd    0.01224   -0.00258   -0.01123
  3 Au   -0.02421    0.00442   -0.01387
  4 Pd    0.00835    0.01024   -0.03058
  5 Pd    0.00325   -0.01783   -0.03522
  6 Pd    0.00044   -0.03503   -0.01674
  7 Au   -0.01988    0.00376    0.01433
  8 Pd    0.00760    0.00210    0.02202
  9 Pd    0.00467   -0.00774    0.01681
 10 Au   -0.00307   -0.00550   -0.05268
 11 Pd   -0.00837    0.01571   -0.02006
 12 Pd    0.00758    0.00607   -0.00045
 13 Pd   -0.00086   -0.02006   -0.00975
 14 Au   -0.00709    0.00905   -0.00287
 15 Pd    0.00070    0.01440   -0.00532
 16 Pd   -0.01377    0.02257    0.03808
 17 Pd    0.02094   -0.00031   -0.02164
 18 Pd   -0.00509   -0.00161    0.04654
 19 Pd   -0.00223    0.00288    0.02624
 20 Au   -0.00272    0.00774   -0.04998
 21 Pd   -0.00995    0.01054   -0.01458
 22 Au   -0.00505    0.01988   -0.03867
 23 Pd   -0.00376    0.00281    0.00133
 24 Pd   -0.01103    0.00648    0.01603
 25 Au    0.00475   -0.01434    0.00580
 26 Pd   -0.00064    0.00668   -0.01116
 27 Pd    0.01957   -0.00502    0.00812
 28 Pd   -0.00724    0.00496    0.03969
 29 Pd   -0.00299    0.01246    0.01246
 30 Pd    0.01007   -0.00600    0.00351
 31 Pd    0.00777   -0.00966   -0.02569
 32 Pd    0.00235    0.00747    0.00279
 33 Pd    0.00209   -0.01130   -0.01238
 34 Pd    0.00277    0.00034   -0.02768
 35 Pd    0.00516   -0.00727   -0.01869
 36 Pd    0.00919   -0.00566    0.02004
 37 Pd   -0.01219    0.01085    0.02258
 38 Pd    0.00532   -0.00982    0.02996
 39 Au    0.00822   -0.01260    0.09664

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.955588   -0.006772   10.000561    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.983390    2.014962    9.972513    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.986964    2.007301   11.980189    ( 0.0000,  0.0000,  0.0000)
   3 Au     4.976666   -0.009962   11.992764    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.975881   -0.022112   14.031688    ( 0.0000,  0.0000,  0.0000)
   5 Pd     5.000887    2.015416   14.040200    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988493    2.010175   16.055588    ( 0.0000,  0.0000,  0.0000)
   7 Au     4.992367    0.000924   16.040830    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.978591    0.010828   18.030124    ( 0.0000,  0.0000,  0.0000)
   9 Pd     4.997031    2.031355   18.024900    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.984746    4.014733    9.892608    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.000310    6.000222    9.997587    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.973379    6.016043   11.987394    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.991935    4.022685   11.981698    ( 0.0000,  0.0000,  0.0000)
  14 Au     2.999020    4.030160   14.011687    ( 0.0000,  0.0000,  0.0000)
  15 Pd     5.009370    6.006494   14.022070    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.978878    6.014436   16.049105    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.002135    4.010847   16.040218    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.005391    3.999020   18.006158    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.996117    5.986516   18.003471    ( 0.0000,  0.0000,  0.0000)
  20 Au     7.025458   -0.028773    9.863937    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.999556    2.002161    9.988647    ( 0.0000,  0.0000,  0.0000)
  22 Au     6.996936    2.027276   11.974478    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.994587   -0.019723   11.987823    ( 0.0000,  0.0000,  0.0000)
  24 Pd     7.011425   -0.029050   14.018899    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.980093    1.991849   14.033799    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.997205    2.017231   16.041529    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.983099   -0.012916   16.052997    ( 0.0000,  0.0000,  0.0000)
  28 Pd     7.008490    0.011291   18.012785    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.978568    2.006919   17.986321    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.002491    4.051359    9.995297    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.983400    6.012258    9.998840    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.011982    6.001494   12.005927    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982970    4.032652   11.986049    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.990511    4.038765   14.043412    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.966642    6.029983   14.031860    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.008683    6.005835   16.045635    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.977511    4.023798   16.053536    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.984519    4.000587   18.013094    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.982836    6.010054   18.133264    ( 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 11:12:55  -115.473126  -2.86
iter:   2 11:13:57  -116.572331  -2.65  -2.39
iter:   3 11:14:51  -115.866383  -2.85  -2.14
iter:   4 11:15:38  -115.106552  -3.64  -2.28
iter:   5 11:16:34  -115.100216  -4.45  -3.20
iter:   6 11:17:30  -115.096670c -4.75  -3.29
iter:   7 11:18:26  -115.094906c -4.97  -3.49
iter:   8 11:19:21  -115.094785c -5.66  -3.65
iter:   9 11:20:17  -115.094438c -6.03  -3.74
iter:  10 11:21:14  -115.095466c -6.25  -3.77
iter:  11 11:22:10  -115.094725c -5.84  -3.72
iter:  12 11:23:06  -115.094737c -6.39  -4.09c
iter:  13 11:24:02  -115.094680c -6.87  -4.23c
iter:  14 11:24:59  -115.094522c -6.54  -4.30c
iter:  15 11:25:54  -115.094573c -6.75  -4.44c
iter:  16 11:26:49  -115.094384c -7.41c -4.40c

Converged after 16 iterations.

Dipole moment: (-3.384504, 4.704338, 0.032450) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -196.353388
Potential:      +26.005975
External:        +0.000000
XC:             +59.332359
Entropy (-ST):   -2.242755
Local:           -2.957952
--------------------------
Free energy:   -116.215761
Extrapolated:  -115.094384

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49002    1.33386
  0   299     -0.47047    1.24437
  0   300     -0.42483    1.02122
  0   301     -0.41476    0.97090

  1   298     -0.43923    1.09297
  1   299     -0.41531    0.97363
  1   300     -0.41098    0.95202
  1   301     -0.39523    0.87390


Fermi level: -0.42058

No gap

Forces in eV/Ang:
  0 Pd    0.00716    0.00611    0.00651
  1 Pd   -0.00342    0.00004   -0.02060
  2 Pd   -0.00558   -0.00863   -0.02060
  3 Au   -0.01800   -0.01351   -0.00819
  4 Pd   -0.00212    0.00073   -0.04279
  5 Pd   -0.00496    0.00204   -0.02783
  6 Pd    0.00519    0.00433   -0.00247
  7 Au    0.00644   -0.00344    0.00858
  8 Pd    0.00619    0.00806    0.02711
  9 Pd   -0.00257   -0.00992   -0.00066
 10 Au    0.00726   -0.00785    0.01232
 11 Pd   -0.00839    0.00991   -0.01288
 12 Pd    0.00357    0.00546   -0.00212
 13 Pd    0.00732    0.00656   -0.00474
 14 Au    0.01399    0.00978    0.01286
 15 Pd   -0.00505   -0.00118   -0.00930
 16 Pd    0.00418   -0.00232   -0.00240
 17 Pd   -0.00147   -0.00316   -0.00628
 18 Pd    0.00324   -0.01633    0.02500
 19 Pd   -0.00070    0.00972    0.03087
 20 Au    0.00076    0.00525    0.00351
 21 Pd   -0.00524    0.00393   -0.01464
 22 Au    0.01149    0.01657   -0.00395
 23 Pd    0.00885   -0.00435   -0.00525
 24 Pd    0.00049    0.00161    0.01648
 25 Au   -0.00472   -0.01110   -0.00618
 26 Pd   -0.00232   -0.00210   -0.00087
 27 Pd   -0.00185    0.00091   -0.00434
 28 Pd   -0.00636    0.00316    0.03021
 29 Pd    0.00466    0.00331    0.02368
 30 Pd   -0.00178   -0.01472    0.00500
 31 Pd    0.00005    0.00596   -0.00315
 32 Pd   -0.00109   -0.00854   -0.00854
 33 Pd   -0.00555    0.00044   -0.01768
 34 Pd   -0.00072    0.00496   -0.04199
 35 Pd   -0.00100    0.00870   -0.03409
 36 Pd   -0.00226    0.00376   -0.01249
 37 Pd   -0.00260   -0.00809    0.00022
 38 Pd   -0.00047   -0.01036    0.02146
 39 Au    0.00032    0.00345    0.03432

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    16.225    16.225   0.2% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     84.655    84.655   1.2% |
Hamiltonian:                                12.109     0.059   0.0% |
 Atomic:                                     2.056     1.061   0.0% |
  XC Correction:                             0.995     0.995   0.0% |
 Calculate atomic Hamiltonians:              6.391     6.391   0.1% |
 Communicate:                                0.001     0.001   0.0% |
 Initialize Hamiltonian:                     0.001     0.001   0.0% |
 Poisson:                                    0.054     0.054   0.0% |
 XC 3D grid:                                 3.549     3.549   0.1% |
LCAO initialization:                        82.095     0.472   0.0% |
 LCAO eigensolver:                           8.201     0.002   0.0% |
  Calculate projections:                     0.071     0.071   0.0% |
  DenseAtomicCorrection:                     0.064     0.064   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.478     0.478   0.0% |
  Potential matrix:                          7.542     7.542   0.1% |
  Sum over cells:                            0.038     0.038   0.0% |
 LCAO to grid:                              71.348    71.348   1.0% |
 Set positions (LCAO WFS):                   2.074     0.507   0.0% |
  Basic WFS set positions:                   0.003     0.003   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     1.080     1.080   0.0% |
  ST tci:                                    0.374     0.374   0.0% |
  mktci:                                     0.110     0.110   0.0% |
PWDescriptor:                                0.589     0.589   0.0% |
Redistribute:                                0.025     0.025   0.0% |
SCF-cycle:                                6594.606   267.112   3.9% |-|
 Davidson:                                5636.907  1254.678  18.4% |------|
  Apply H:                                 427.307   419.024   6.1% |-|
   HMM T:                                    8.283     8.283   0.1% |
  Subspace diag:                           931.759     0.029   0.0% |
   calc_h_matrix:                          626.081   186.978   2.7% ||
    Apply H:                               439.103   430.310   6.3% |--|
     HMM T:                                  8.793     8.793   0.1% |
   diagonalize:                             15.386    15.386   0.2% |
   rotate_psi:                             290.263   290.263   4.3% |-|
  calc. matrices:                         2019.482  1172.909  17.2% |------|
   Apply H:                                846.573   829.771  12.2% |----|
    HMM T:                                  16.802    16.802   0.2% |
  diagonalize:                             422.772   422.772   6.2% |-|
  rotate_psi:                              580.908   580.908   8.5% |--|
 Density:                                  404.780     0.006   0.0% |
  Atomic density matrices:                   1.483     1.483   0.0% |
  Mix:                                     155.366   155.366   2.3% ||
  Multipole moments:                         0.121     0.121   0.0% |
  Pseudo density:                          247.805   247.800   3.6% ||
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              261.359     1.253   0.0% |
  Atomic:                                   47.119    25.597   0.4% |
   XC Correction:                           21.522    21.522   0.3% |
  Calculate atomic Hamiltonians:           137.525   137.525   2.0% ||
  Communicate:                               0.078     0.078   0.0% |
  Poisson:                                   1.030     1.030   0.0% |
  XC 3D grid:                               74.354    74.354   1.1% |
 Orthonormalize:                            24.448     0.003   0.0% |
  calc_s_matrix:                             4.304     4.304   0.1% |
  inverse-cholesky:                          0.305     0.305   0.0% |
  projections:                              13.118    13.118   0.2% |
  rotate_psi_s:                              6.719     6.719   0.1% |
Set symmetry:                                0.003     0.003   0.0% |
Other:                                      36.909    36.909   0.5% |
-------------------------------------------------------------------
Total:                                              6827.216 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 11:27:06 2023
