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

User:   lacmarco@node047.cluster
Date:   Mon Mar 27 08:31:47 2023
Arch:   x86_64
Pid:    3995
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: 183.56 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   |  
 |    |                   |  
 |   Au     Au Pd     Pd  |  
 |    PdPd      PdPd      |  
 |    |Pd Au     Pd Pd    |  
 | Pd |    PdPd      Pd   |  
 |   Au     Pd Pd     Pd  |  
 |    |                   |  
 |    PdPd      AuAu      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

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 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 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 Au     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 Au     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 Pd     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 Pd     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 Au     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 Au     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 08:34:05  -148.963214
iter:   2 08:34:47  -140.233570  -1.29  -1.20
iter:   3 08:35:29  -155.548795  -1.38  -1.27
iter:   4 08:36:10  -133.374144  -1.44  -1.21
iter:   5 08:36:53  -123.336687  -0.64  -1.33
iter:   6 08:37:33  -119.046041  -1.74  -1.71
iter:   7 08:38:15  -117.236462  -2.25  -1.81
iter:   8 08:38:55  -117.533777  -1.89  -1.85
iter:   9 08:39:37  -115.750186  -2.59  -1.92
iter:  10 08:40:17  -115.439201  -2.57  -2.02
iter:  11 08:40:58  -115.357646  -2.67  -2.09
iter:  12 08:41:40  -115.102804  -3.12  -2.19
iter:  13 08:42:21  -115.110348c -3.25  -2.34
iter:  14 08:43:04  -115.011414c -3.08  -2.44
iter:  15 08:43:45  -114.946038c -3.80  -2.61
iter:  16 08:44:27  -114.933026c -3.96  -2.79
iter:  17 08:45:07  -114.924728c -4.39  -2.95
iter:  18 08:45:48  -114.919173c -4.10  -2.95
iter:  19 08:46:30  -114.917790c -4.67  -3.10
iter:  20 08:47:10  -114.918485c -5.15  -3.15
iter:  21 08:47:52  -114.918161c -4.98  -3.20
iter:  22 08:48:34  -114.917935c -5.39  -3.27
iter:  23 08:49:15  -114.917498c -5.24  -3.43
iter:  24 08:49:55  -114.917198c -5.81  -3.61
iter:  25 08:50:37  -114.916967c -5.78  -3.69
iter:  26 08:51:19  -114.916584c -5.78  -3.92
iter:  27 08:52:00  -114.916741c -6.32  -4.09c
iter:  28 08:52:41  -114.916414c -6.59  -4.04c
iter:  29 08:53:23  -114.916471c -6.53  -4.13c
iter:  30 08:54:06  -114.916454c -7.12  -4.29c
iter:  31 08:54:46  -114.916494c -7.18  -4.35c
iter:  32 08:55:28  -114.916566c -7.30  -4.44c
iter:  33 08:56:10  -114.916556c -7.57c -4.60c

Converged after 33 iterations.

Dipole moment: (-5.184876, -0.065030, -0.019888) |e|*Ang

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

Kinetic:       -183.663641
Potential:      +15.371389
External:        +0.000000
XC:             +57.419792
Entropy (-ST):   -2.231836
Local:           -2.928178
--------------------------
Free energy:   -116.032474
Extrapolated:  -114.916556

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47710    1.33423
  0   299     -0.45916    1.25235
  0   300     -0.43763    1.14914
  0   301     -0.40529    0.98857

  1   298     -0.42791    1.10132
  1   299     -0.41184    1.02131
  1   300     -0.40115    0.96787
  1   301     -0.37709    0.84874


Fermi level: -0.40758

No gap

Forces in eV/Ang:
  0 Pd    0.00375   -0.00256    0.24213
  1 Pd    0.07425   -0.20494    0.04198
  2 Pd    0.01026   -0.29210   -0.12393
  3 Pd   -0.11634    0.00715   -0.20184
  4 Pd    0.13171   -0.14270   -0.29428
  5 Pd   -0.01888    0.01426    0.03580
  6 Au    0.38654   -0.01064    0.11653
  7 Pd    0.14661    0.00335    0.19156
  8 Pd    0.14676   -0.00349    0.12356
  9 Pd    0.11209    0.00080   -0.11634
 10 Au   -0.19070   -0.00235   -0.44841
 11 Pd    0.08106    0.21376    0.06535
 12 Pd   -0.11094    0.29388    0.00600
 13 Au    0.21641   -0.00703    0.06594
 14 Pd   -0.00515    0.13369   -0.14122
 15 Pd   -0.00512   -0.00409    0.03706
 16 Au    0.21782    0.01214   -0.06382
 17 Pd    0.25993   -0.00623    0.07966
 18 Pd    0.15155    0.00391    0.10057
 19 Pd    0.12097   -0.00172   -0.13507
 20 Pd    0.00502   -0.00005    0.20688
 21 Pd   -0.08800   -0.07968    0.14769
 22 Pd    0.00948   -0.01965   -0.32793
 23 Pd    0.10956   -0.11352   -0.32558
 24 Au   -0.17440   -0.18224   -0.03054
 25 Au    0.01783    0.18672   -0.19674
 26 Pd   -0.27769    0.10740    0.19172
 27 Pd   -0.12834   -0.12072    0.06813
 28 Pd   -0.18157   -0.00243   -0.09525
 29 Au   -0.17546    0.00153    0.51401
 30 Pd    0.14164    0.00169    0.09925
 31 Pd   -0.08512    0.07416    0.17231
 32 Pd    0.11548    0.01923   -0.20017
 33 Pd   -0.16381    0.12142   -0.08140
 34 Pd   -0.00473    0.13863    0.12497
 35 Pd    0.02030   -0.15027   -0.16672
 36 Pd   -0.16475   -0.11086    0.05796
 37 Pd   -0.24053    0.12267   -0.04853
 38 Pd   -0.16650    0.00459   -0.13081
 39 Au   -0.16936   -0.00382    0.48709

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988585   -0.000256   10.024213    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001082    1.984954   10.004198    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989235    1.976238   11.993055    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.982023    0.000715   11.985264    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001380   -0.014270   13.981467    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.991769    2.006873   14.014476    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.026863    2.004384   16.027996    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008318    0.000335   16.035499    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.002886   -0.000349   18.034147    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.004866    2.005528   18.010157    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.969139    4.010660    9.955159    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.001763    6.037719   10.006535    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.977116    6.045731   12.006048    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.015299    4.010192   12.012042    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.987694    4.024265   13.996774    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.993145    6.015933   14.014602    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.009991    6.017557   16.009961    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019650    4.010273   16.024309    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.003364    4.011286   18.031848    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.005754    6.016170   18.008283    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999607   -0.000005   10.020688    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.973962    1.997479   10.014769    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000053    2.003482   11.972655    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.993718   -0.011352   11.972889    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.981665   -0.018224   14.007841    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.984545    2.024119   13.991221    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.971336    2.016188   16.035515    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969928   -0.012072   16.023155    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.980947   -0.000243   18.012265    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.965216    2.005601   18.073191    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.013269    4.011064   10.009925    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.974250    6.023759   10.017231    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010653    6.018266   11.985430    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.966380    4.023037   11.997308    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.998632    4.024758   14.023393    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984792    6.001316   13.994223    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982630    6.005256   16.022139    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.958709    4.023163   16.011490    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.982455    4.011354   18.008710    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.965826    6.015961   18.070500    ( 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 08:57:12  -122.826348  -1.56
iter:   2 08:57:53  -171.147581  -1.08  -1.78
iter:   3 08:58:36  -121.051522  -1.72  -1.36
iter:   4 08:59:17  -115.664204  -2.11  -1.94
iter:   5 08:59:57  -115.249264  -2.85  -2.34
iter:   6 09:00:39  -115.165996  -3.03  -2.50
iter:   7 09:01:20  -115.168088c -3.61  -2.61
iter:   8 09:02:01  -115.080776c -4.15  -2.59
iter:   9 09:02:40  -115.070404c -3.94  -2.88
iter:  10 09:03:23  -115.069022c -4.21  -3.04
iter:  11 09:04:03  -115.066289c -4.99  -3.14
iter:  12 09:04:42  -115.063874c -4.95  -3.21
iter:  13 09:05:24  -115.072933c -5.00  -3.33
iter:  14 09:06:05  -115.064719c -4.88  -3.18
iter:  15 09:06:47  -115.064087c -5.50  -3.46
iter:  16 09:07:29  -115.063832c -5.46  -3.68
iter:  17 09:08:11  -115.063716c -5.63  -3.83
iter:  18 09:08:52  -115.063772c -5.90  -3.91
iter:  19 09:09:33  -115.063474c -6.43  -3.94
iter:  20 09:10:15  -115.063632c -6.75  -4.05c
iter:  21 09:10:56  -115.063363c -6.51  -4.07c
iter:  22 09:11:37  -115.063404c -6.73  -4.17c
iter:  23 09:12:18  -115.063389c -7.00  -4.28c
iter:  24 09:13:00  -115.063408c -6.83  -4.34c
iter:  25 09:13:40  -115.063504c -7.39  -4.48c
iter:  26 09:14:20  -115.063436c -7.59c -4.58c

Converged after 26 iterations.

Dipole moment: (-6.736767, 2.498849, -0.024483) |e|*Ang

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

Kinetic:       -187.504939
Potential:      +18.583986
External:        +0.000000
XC:             +57.944102
Entropy (-ST):   -2.242440
Local:           -2.965366
--------------------------
Free energy:   -116.184656
Extrapolated:  -115.063436

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48660    1.35203
  0   299     -0.46193    1.23968
  0   300     -0.44279    1.14766
  0   301     -0.40732    0.97140

  1   298     -0.43099    1.08951
  1   299     -0.41417    1.00565
  1   300     -0.39800    0.92494
  1   301     -0.38726    0.87176


Fermi level: -0.41305

No gap

Forces in eV/Ang:
  0 Pd    0.00775   -0.01585   -0.01579
  1 Pd   -0.00211   -0.03773   -0.02380
  2 Pd    0.03778    0.08598   -0.09145
  3 Pd    0.06287   -0.00848   -0.01440
  4 Pd   -0.01440    0.02188    0.01971
  5 Pd    0.03505   -0.00463   -0.06968
  6 Au   -0.15823   -0.00473    0.01952
  7 Pd    0.03400   -0.02601    0.01608
  8 Pd    0.01745   -0.02519    0.06301
  9 Pd    0.06575    0.00911    0.09690
 10 Au   -0.01331    0.01103   -0.12035
 11 Pd    0.00236    0.04047    0.03478
 12 Pd    0.04809   -0.10353   -0.10247
 13 Au   -0.10272    0.01688   -0.11427
 14 Pd    0.02039    0.00216   -0.09018
 15 Pd    0.01536   -0.01718   -0.06876
 16 Au   -0.08957    0.00158    0.08455
 17 Pd    0.00434    0.02995   -0.03118
 18 Pd    0.02140    0.02537    0.00443
 19 Pd    0.04665   -0.01064    0.01157
 20 Pd   -0.00339   -0.01376    0.02544
 21 Pd   -0.02370   -0.02508    0.02558
 22 Pd    0.00975   -0.06987    0.00270
 23 Pd   -0.07785    0.01835    0.02206
 24 Au    0.05109    0.03827   -0.08413
 25 Au   -0.01627   -0.07391    0.03386
 26 Pd    0.07990   -0.03777   -0.01803
 27 Pd    0.01106    0.03143    0.01981
 28 Pd   -0.06957   -0.01551   -0.00108
 29 Au   -0.02323    0.00763    0.17326
 30 Pd    0.05128    0.01544   -0.03373
 31 Pd   -0.02242    0.02021   -0.01805
 32 Pd   -0.01535    0.04315   -0.03100
 33 Pd    0.04043    0.01617   -0.08317
 34 Pd   -0.00919    0.02010   -0.00997
 35 Pd   -0.00983    0.01864   -0.01969
 36 Pd    0.04071    0.01941    0.03851
 37 Pd    0.03927   -0.00976    0.11244
 38 Pd   -0.05942    0.01576    0.03695
 39 Au   -0.02085   -0.00929    0.22514

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.989422   -0.001906   10.025524    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.001763    1.978625   10.002273    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.993218    1.981493   11.982217    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.987040   -0.000065   11.981355    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.001499   -0.013759   13.979926    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995122    2.006573   14.007790    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.015367    2.003772   16.031397    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.013562   -0.002281   16.039455    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.006440   -0.002964   18.042075    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.012936    2.006468   18.018651    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.965476    4.011759    9.937450    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.002983    6.044435   10.010877    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.980689    6.038704   11.995653    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.007419    4.011831   12.001165    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989715    4.026100   13.985856    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994653    6.014129   14.008025    ( 0.0000,  0.0000,  0.0000)
  16 Au     3.003472    6.017865   16.017827    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.023232    4.013257   16.022086    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.007381    4.013925   18.033514    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.011981    6.015062   18.007834    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999321   -0.001411   10.025785    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.970478    1.993955   10.019165    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.001163    1.996107   11.968971    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.987088   -0.010848   11.971212    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.984778   -0.016515   13.998878    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.983099    2.018824   13.992304    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.976144    2.013627   16.035988    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969508   -0.010319   16.026001    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.971648   -0.001857   18.011005    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.960724    2.006399   18.097097    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.020218    4.012662   10.007678    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.970931    6.026718   10.017467    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.010479    6.022906   11.979846    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.968533    4.026155   11.987829    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.997636    4.028486   14.023883    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.984033    6.001405   13.990199    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.984799    6.005901   16.026773    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.959817    4.023647   16.022389    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.974374    4.013019   18.010905    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.961651    6.014966   18.099380    ( 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 09:15:22  -117.527628  -2.47
iter:   2 09:16:03  -142.800004  -1.50  -2.00
iter:   3 09:16:46  -117.674962  -2.10  -1.53
iter:   4 09:17:29  -115.234724  -2.56  -2.11
iter:   5 09:18:10  -115.118264  -3.41  -2.68
iter:   6 09:18:51  -115.109845c -3.92  -2.95
iter:   7 09:19:34  -115.095286c -4.59  -3.01
iter:   8 09:20:15  -115.092947c -4.75  -3.25
iter:   9 09:20:57  -115.090852c -4.83  -3.32
iter:  10 09:21:39  -115.090018c -5.31  -3.51
iter:  11 09:22:23  -115.089399c -5.71  -3.62
iter:  12 09:23:03  -115.089847c -5.71  -3.78
iter:  13 09:23:43  -115.089213c -5.83  -3.86
iter:  14 09:24:20  -115.088997c -6.40  -3.75
iter:  15 09:25:01  -115.088875c -6.32  -4.01c
iter:  16 09:25:44  -115.088863c -6.61  -4.21c
iter:  17 09:26:25  -115.088937c -6.77  -4.44c
iter:  18 09:27:08  -115.088936c -7.30  -4.60c
iter:  19 09:27:50  -115.088990c -7.49c -4.67c

Converged after 19 iterations.

Dipole moment: (-6.951665, 2.775348, -0.026541) |e|*Ang

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

Kinetic:       -190.216689
Potential:      +20.809067
External:        +0.000000
XC:             +58.389743
Entropy (-ST):   -2.241550
Local:           -2.950335
--------------------------
Free energy:   -116.209765
Extrapolated:  -115.088990

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48985    1.35225
  0   299     -0.46439    1.23619
  0   300     -0.44608    1.14807
  0   301     -0.41031    0.97031

  1   298     -0.43338    1.08546
  1   299     -0.41352    0.98639
  1   300     -0.39754    0.90674
  1   301     -0.39209    0.87981


Fermi level: -0.41624

No gap

Forces in eV/Ang:
  0 Pd   -0.00864   -0.01228   -0.01789
  1 Pd    0.00692   -0.01059   -0.04078
  2 Pd   -0.00618    0.03566   -0.03855
  3 Pd   -0.00549   -0.00094    0.01909
  4 Pd    0.00521    0.00138   -0.00047
  5 Pd   -0.00511    0.00569   -0.01173
  6 Au   -0.03565    0.00418    0.03409
  7 Pd   -0.02917    0.01193   -0.04047
  8 Pd    0.00660   -0.00605    0.03399
  9 Pd    0.00775    0.01334    0.02924
 10 Au   -0.00511    0.00358   -0.11127
 11 Pd    0.00418    0.01472   -0.01739
 12 Pd    0.00533   -0.02443   -0.05825
 13 Au    0.00478   -0.01450   -0.10248
 14 Pd   -0.01537   -0.01743   -0.00186
 15 Pd   -0.00775    0.00947   -0.01642
 16 Au   -0.05844    0.00547    0.03251
 17 Pd   -0.04957   -0.02114   -0.03842
 18 Pd    0.02260    0.00381    0.00257
 19 Pd    0.00933   -0.01279    0.02250
 20 Pd    0.00109   -0.00852   -0.04202
 21 Pd   -0.00841   -0.02150   -0.00771
 22 Pd   -0.00931    0.04138    0.01418
 23 Pd    0.02705    0.00512    0.02635
 24 Au    0.01387   -0.00322    0.00636
 25 Au    0.01657    0.02109   -0.00966
 26 Pd    0.05503   -0.01283   -0.00638
 27 Pd    0.00456   -0.00730    0.06931
 28 Pd   -0.01468   -0.00807    0.02458
 29 Au   -0.01688   -0.00299    0.11054
 30 Pd    0.01225    0.00378   -0.02289
 31 Pd   -0.00687    0.02692   -0.04446
 32 Pd   -0.01967   -0.02967   -0.00040
 33 Pd    0.01518   -0.02234   -0.01952
 34 Pd    0.01648   -0.00741   -0.04905
 35 Pd    0.01274    0.00271   -0.00450
 36 Pd    0.06967    0.02795    0.00295
 37 Pd    0.02554   -0.00555    0.07389
 38 Pd   -0.02767    0.00218    0.03924
 39 Au   -0.01692    0.00828    0.14010

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.988496   -0.004843   10.025117    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.003823    1.971884    9.994851    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994476    1.988052   11.969019    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.988040   -0.000596   11.980827    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.003397   -0.014312   13.976814    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.995990    2.007444   14.002456    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.006076    2.004041   16.039716    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.012765   -0.001744   16.036433    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.010568   -0.005420   18.052922    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019480    2.009175   18.027247    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.961206    4.012931    9.906156    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.004941    6.052130   10.010907    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982704    6.033022   11.980441    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.005472    4.010309   11.978895    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988273    4.025251   13.978491    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.994176    6.014656   14.001992    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.991937    6.019020   16.027004    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.019024    4.011393   16.015165    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.014417    4.016030   18.035600    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017835    6.012346   18.010266    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999380   -0.003580   10.023251    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.966530    1.987903   10.021421    ( 0.0000,  0.0000,  0.0000)
  22 Pd     7.000321    1.998673   11.966826    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.988679   -0.010575   11.972180    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.987466   -0.017456   13.994757    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.985146    2.020748   13.989857    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.985733    2.010915   16.036630    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.969069   -0.011446   16.039419    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.962776   -0.004084   18.013626    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.954185    2.006360   18.132171    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.027101    4.014172   10.003433    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.967347    6.033304   10.011601    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008022    6.020748   11.975219    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.970983    4.025118   11.978810    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999751    4.030357   14.017054    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.985851    6.000781   13.986008    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.996172    6.010006   16.030237    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962818    4.023916   16.040122    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.964159    4.014327   18.017563    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.955326    6.015745   18.141830    ( 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 09:28:53  -117.219686  -2.35
iter:   2 09:29:35  -136.808316  -1.61  -2.04
iter:   3 09:30:18  -116.934618  -2.14  -1.59
iter:   4 09:31:00  -115.226750  -2.69  -2.19
iter:   5 09:31:42  -115.136468  -3.50  -2.72
iter:   6 09:32:23  -115.164859c -4.05  -2.92
iter:   7 09:33:04  -115.117247c -4.50  -2.83
iter:   8 09:33:45  -115.112890c -4.44  -3.18
iter:   9 09:34:27  -115.110087c -4.92  -3.27
iter:  10 09:35:11  -115.108910c -5.44  -3.44
iter:  11 09:35:53  -115.108230c -5.53  -3.57
iter:  12 09:36:35  -115.107974c -5.59  -3.79
iter:  13 09:37:17  -115.108637c -5.91  -3.79
iter:  14 09:37:59  -115.107962c -6.31  -3.94
iter:  15 09:38:39  -115.107976c -6.50  -3.90
iter:  16 09:39:21  -115.108047c -6.43  -4.01c
iter:  17 09:40:04  -115.108012c -6.45  -4.20c
iter:  18 09:40:46  -115.107810c -6.65  -4.18c
iter:  19 09:41:28  -115.107692c -6.96  -4.43c
iter:  20 09:42:10  -115.107746c -7.57c -4.67c

Converged after 20 iterations.

Dipole moment: (-6.964487, 3.327511, -0.029378) |e|*Ang

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

Kinetic:       -194.458562
Potential:      +24.298950
External:        +0.000000
XC:             +59.133905
Entropy (-ST):   -2.239267
Local:           -2.962405
--------------------------
Free energy:   -116.227379
Extrapolated:  -115.107746

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49409    1.35203
  0   299     -0.46820    1.23388
  0   300     -0.45144    1.15330
  0   301     -0.41515    0.97308

  1   298     -0.43717    1.08295
  1   299     -0.41338    0.96422
  1   300     -0.39978    0.89660
  1   301     -0.39547    0.87532


Fermi level: -0.42054

No gap

Forces in eV/Ang:
  0 Pd   -0.00786    0.00565   -0.02877
  1 Pd    0.00407   -0.00226   -0.04428
  2 Pd   -0.00549    0.01135   -0.00197
  3 Pd   -0.01809    0.02050    0.01738
  4 Pd   -0.01392    0.00416    0.01394
  5 Pd   -0.02354    0.02006    0.01357
  6 Au    0.00824   -0.01900    0.02950
  7 Pd   -0.04144    0.01390   -0.03018
  8 Pd    0.00026    0.00755    0.00767
  9 Pd   -0.02540   -0.00019   -0.03103
 10 Au   -0.00587   -0.00295   -0.05458
 11 Pd    0.00048   -0.00588   -0.06019
 12 Pd   -0.01304   -0.01655   -0.00015
 13 Au   -0.00652   -0.01256   -0.01479
 14 Pd    0.00446    0.00206    0.02964
 15 Pd   -0.02400   -0.02401    0.02085
 16 Au   -0.00437    0.00779    0.00084
 17 Pd   -0.00813   -0.00385   -0.03104
 18 Pd    0.00217   -0.00372    0.01988
 19 Pd   -0.02319   -0.00316   -0.01480
 20 Pd    0.00629    0.00636   -0.03403
 21 Pd    0.00478   -0.00908   -0.03388
 22 Pd   -0.00966    0.02460    0.01623
 23 Pd    0.02744   -0.00395    0.02456
 24 Au    0.01682    0.00203    0.04111
 25 Au    0.02516    0.01688    0.01246
 26 Pd    0.01603    0.01685    0.00943
 27 Pd    0.01397    0.00672    0.05784
 28 Pd    0.00879    0.00540    0.02767
 29 Au   -0.00048   -0.00505    0.02338
 30 Pd    0.00076   -0.00328   -0.04044
 31 Pd    0.00289    0.00949   -0.03775
 32 Pd    0.00800   -0.02228    0.01862
 33 Pd    0.02795   -0.00445   -0.01606
 34 Pd    0.00647   -0.00704   -0.00542
 35 Pd    0.02499   -0.00816    0.01075
 36 Pd    0.02368   -0.01898   -0.00623
 37 Pd   -0.00922   -0.00341    0.03590
 38 Pd    0.00339   -0.00362    0.00415
 39 Au   -0.00005    0.00270    0.03663

System changes: positions 

Initializing position-dependent things.

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

Positions:
   0 Pd     2.987458   -0.005064   10.021604    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.004958    1.968726    9.987070    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.994903    1.991968   11.963603    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.986940    0.001834   11.982073    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002012   -0.013806   13.977582    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993801    2.010211   14.001678    ( 0.0000,  0.0000,  0.0000)
   6 Au     3.002825    2.001442   16.046109    ( 0.0000,  0.0000,  0.0000)
   7 Pd     5.008350   -0.000383   16.032781    ( 0.0000,  0.0000,  0.0000)
   8 Pd     3.012288   -0.005510   18.057961    ( 0.0000,  0.0000,  0.0000)
   9 Pd     5.019300    2.009911   18.026759    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.958677    4.013025    9.888458    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.005703    6.054494   10.003950    ( 0.0000,  0.0000,  0.0000)
  12 Pd     2.982155    6.028199   11.974998    ( 0.0000,  0.0000,  0.0000)
  13 Au     5.002517    4.008704   11.969995    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.989022    4.025808   13.978415    ( 0.0000,  0.0000,  0.0000)
  15 Pd     4.991243    6.011181   14.002060    ( 0.0000,  0.0000,  0.0000)
  16 Au     2.987626    6.020359   16.030724    ( 0.0000,  0.0000,  0.0000)
  17 Pd     5.017984    4.011174   16.009182    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.017085    4.016560   18.039059    ( 0.0000,  0.0000,  0.0000)
  19 Pd     5.017395    6.011126   18.008657    ( 0.0000,  0.0000,  0.0000)
  20 Pd     7.000162   -0.003494   10.019449    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.965549    1.984656   10.018436    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999125    2.000785   11.967601    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.991179   -0.010967   11.975140    ( 0.0000,  0.0000,  0.0000)
  24 Au     6.990877   -0.017056   13.997333    ( 0.0000,  0.0000,  0.0000)
  25 Au     0.988571    2.022244   13.991187    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990788    2.012053   16.038178    ( 0.0000,  0.0000,  0.0000)
  27 Pd     0.970691   -0.010433   16.050454    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.959988   -0.004186   18.017503    ( 0.0000,  0.0000,  0.0000)
  29 Au     0.951727    2.005864   18.147924    ( 0.0000,  0.0000,  0.0000)
  30 Pd     7.030207    4.014405    9.996752    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.966228    6.036586   10.005528    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.008579    6.018412   11.975421    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.975606    4.025059   11.972699    ( 0.0000,  0.0000,  0.0000)
  34 Pd     7.000810    4.030688   14.015102    ( 0.0000,  0.0000,  0.0000)
  35 Pd     0.989361    5.999545   13.985619    ( 0.0000,  0.0000,  0.0000)
  36 Pd     7.002045    6.008438   16.031177    ( 0.0000,  0.0000,  0.0000)
  37 Pd     0.962377    4.023669   16.050901    ( 0.0000,  0.0000,  0.0000)
  38 Pd     6.960662    4.014490   18.019914    ( 0.0000,  0.0000,  0.0000)
  39 Au     0.953041    6.016036   18.161943    ( 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 09:43:11  -115.339060  -2.93
iter:   2 09:43:52  -116.051967  -2.88  -2.49
iter:   3 09:44:33  -115.563803  -3.06  -2.25
iter:   4 09:45:16  -115.124702  -3.81  -2.36
iter:   5 09:45:58  -115.118010  -4.57  -3.21
iter:   6 09:46:39  -115.115453c -4.91  -3.34
iter:   7 09:47:21  -115.114355c -5.11  -3.57
iter:   8 09:48:03  -115.114205c -5.78  -3.71
iter:   9 09:48:42  -115.114879c -5.93  -3.79
iter:  10 09:49:25  -115.114423c -5.96  -3.81
iter:  11 09:50:07  -115.114177c -5.97  -3.63
iter:  12 09:50:50  -115.114168c -6.46  -4.17c
iter:  13 09:51:26  -115.114114c -7.04  -4.33c
iter:  14 09:52:03  -115.114025c -6.64  -4.37c
iter:  15 09:52:42  -115.113945c -7.01  -4.52c
iter:  16 09:53:13  -115.114272c -7.14  -4.63c
iter:  17 09:53:44  -115.113943c -7.35  -4.18c
iter:  18 09:54:13  -115.113937c -7.77c -4.82c

Converged after 18 iterations.

Dipole moment: (-6.766396, 3.095189, -0.030380) |e|*Ang

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

Kinetic:       -197.362071
Potential:      +26.736127
External:        +0.000000
XC:             +59.599636
Entropy (-ST):   -2.237628
Local:           -2.968817
--------------------------
Free energy:   -116.232751
Extrapolated:  -115.113937

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.49653    1.35161
  0   299     -0.47128    1.23646
  0   300     -0.45499    1.15824
  0   301     -0.41863    0.97777

  1   298     -0.43973    1.08306
  1   299     -0.41397    0.95449
  1   300     -0.40248    0.89736
  1   301     -0.39642    0.86748


Fermi level: -0.42308

No gap

Forces in eV/Ang:
  0 Pd   -0.00432    0.00496   -0.01497
  1 Pd    0.00182    0.00546   -0.02837
  2 Pd   -0.00805   -0.00225   -0.00064
  3 Pd   -0.00982   -0.00261    0.00774
  4 Pd   -0.00859   -0.00255    0.00260
  5 Pd   -0.01102    0.00744    0.01742
  6 Au    0.00890    0.00992    0.01319
  7 Pd    0.00376    0.00025   -0.01588
  8 Pd   -0.00178    0.00006    0.01911
  9 Pd   -0.01808    0.00001   -0.03302
 10 Au    0.00168   -0.00468   -0.02573
 11 Pd    0.00001   -0.00877   -0.03453
 12 Pd    0.00069    0.00737   -0.00012
 13 Au    0.00801    0.00231   -0.00805
 14 Pd   -0.00587   -0.00554    0.03507
 15 Pd   -0.00017    0.00285    0.00769
 16 Au   -0.00259   -0.00472    0.00502
 17 Pd   -0.00247   -0.00527    0.00171
 18 Pd   -0.00421   -0.00248    0.02090
 19 Pd   -0.01780    0.00187   -0.02211
 20 Pd    0.00614    0.00533   -0.00371
 21 Pd    0.00501   -0.00498   -0.02644
 22 Pd    0.00326    0.01508    0.00555
 23 Pd    0.01287   -0.00246    0.00215
 24 Au   -0.00302   -0.00655    0.03828
 25 Au    0.01301    0.02329    0.00972
 26 Pd   -0.00757    0.00650    0.01151
 27 Pd   -0.00528   -0.00380    0.03645
 28 Pd    0.00171    0.00142    0.01053
 29 Au    0.00361    0.00032    0.00033
 30 Pd   -0.00684   -0.00495   -0.01976
 31 Pd    0.00476    0.00561   -0.02215
 32 Pd   -0.00127   -0.00794    0.00882
 33 Pd    0.00952   -0.00849   -0.00975
 34 Pd    0.01378   -0.00945   -0.00542
 35 Pd    0.01050   -0.00949    0.01916
 36 Pd    0.00080   -0.00047    0.00117
 37 Pd    0.00190   -0.00111    0.01139
 38 Pd    0.00359   -0.00234    0.00449
 39 Au    0.00525    0.00040   -0.00536

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    13.508    13.508   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                     63.536    63.536   1.3% ||
Hamiltonian:                                13.248     0.055   0.0% |
 Atomic:                                     5.259     4.529   0.1% |
  XC Correction:                             0.730     0.730   0.0% |
 Calculate atomic Hamiltonians:              5.136     5.136   0.1% |
 Communicate:                                0.004     0.004   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.043     0.043   0.0% |
 XC 3D grid:                                 2.750     2.750   0.1% |
LCAO initialization:                        60.684     0.388   0.0% |
 LCAO eigensolver:                           6.096     0.002   0.0% |
  Calculate projections:                     0.038     0.038   0.0% |
  DenseAtomicCorrection:                     0.033     0.033   0.0% |
  Distribute overlap matrix:                 0.006     0.006   0.0% |
  Orbital Layouts:                           0.369     0.369   0.0% |
  Potential matrix:                          5.613     5.613   0.1% |
  Sum over cells:                            0.036     0.036   0.0% |
 LCAO to grid:                              52.824    52.824   1.1% |
 Set positions (LCAO WFS):                   1.376     0.324   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.734     0.734   0.0% |
  ST tci:                                    0.246     0.246   0.0% |
  mktci:                                     0.071     0.071   0.0% |
PWDescriptor:                                0.752     0.752   0.0% |
Redistribute:                                0.028     0.028   0.0% |
SCF-cycle:                                4775.304   438.596   8.8% |---|
 Davidson:                                3729.433   743.863  15.0% |-----|
  Apply H:                                 378.829   370.480   7.5% |--|
   HMM T:                                    8.349     8.349   0.2% |
  Subspace diag:                           602.032     0.027   0.0% |
   calc_h_matrix:                          430.902    98.196   2.0% ||
    Apply H:                               332.706   325.228   6.6% |--|
     HMM T:                                  7.478     7.478   0.2% |
   diagonalize:                             12.151    12.151   0.2% |
   rotate_psi:                             158.952   158.952   3.2% ||
  calc. matrices:                         1336.560   620.787  12.5% |----|
   Apply H:                                715.772   699.801  14.1% |-----|
    HMM T:                                  15.971    15.971   0.3% |
  diagonalize:                             328.058   328.058   6.6% |--|
  rotate_psi:                              340.091   340.091   6.9% |--|
 Density:                                  364.193     0.006   0.0% |
  Atomic density matrices:                   1.258     1.258   0.0% |
  Mix:                                     139.574   139.574   2.8% ||
  Multipole moments:                         0.092     0.092   0.0% |
  Pseudo density:                          223.264   223.258   4.5% |-|
   Symmetrize density:                       0.005     0.005   0.0% |
 Hamiltonian:                              228.743     1.104   0.0% |
  Atomic:                                   57.367    41.188   0.8% |
   XC Correction:                           16.179    16.179   0.3% |
  Calculate atomic Hamiltonians:           109.800   109.800   2.2% ||
  Communicate:                               0.640     0.640   0.0% |
  Poisson:                                   0.739     0.739   0.0% |
  XC 3D grid:                               59.091    59.091   1.2% |
 Orthonormalize:                            14.339     0.002   0.0% |
  calc_s_matrix:                             2.219     2.219   0.0% |
  inverse-cholesky:                          0.225     0.225   0.0% |
  projections:                               8.120     8.120   0.2% |
  rotate_psi_s:                              3.773     3.773   0.1% |
Set symmetry:                                0.001     0.001   0.0% |
Other:                                      28.862    28.862   0.6% |
-------------------------------------------------------------------
Total:                                              4955.923 100.0%

Memory usage: 1.03 GiB
Date: Mon Mar 27 09:54:23 2023
